22 22  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
55205

>  <DSSTox_CID>
3177

>  <DSSTox_Generic_SID>
23177

>  <DSSTox_FileID>
1_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H28O2

>  <STRUCTURE_MolecularWeight>
300.4351

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
13-cis retinoic acid (13-cis RA)

>  <TestSubstance_CASRN>
4759-48-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(13cis)-retinoic acid

>  <STRUCTURE_SMILES>
OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O

>  <STRUCTURE_Parent_SMILES>
OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O

>  <STRUCTURE_InChI>
InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-/f/h21H

>  <STRUCTURE_InChIKey>
SHGAZHPCJJPHSC-WWZGNHTLDJ

>  <Note_GEOGSD>
blank

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10432;GSE10433;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10432;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55206

>  <DSSTox_CID>
1315

>  <DSSTox_Generic_SID>
21315

>  <DSSTox_FileID>
2_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H4Cl4O2

>  <STRUCTURE_MolecularWeight>
321.971

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)

>  <TestSubstance_CASRN>
1746-01-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3,7,8-tetrachlorooxanthrene

>  <STRUCTURE_SMILES>
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2

>  <STRUCTURE_Parent_SMILES>
ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2

>  <STRUCTURE_InChI>
InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

>  <STRUCTURE_InChIKey>
HGUFODBRKLSHSI-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10184;GSE3667;GSE9357;GSE1123;GSE9020;GSE7765;GSE4873;GSE5789;GSE2812;GSE2183;GSE8858;GSE8469;GSE8467;GSE8470;GSE8474;GSE8468;GSE4859;GSE6416;GSE9838

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3667;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9020;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7765;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4873;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8469;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8467;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8470;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8468;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4859;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9838

$$$$

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M  END
>  <DSSTox_RID>
55207

>  <DSSTox_CID>
20936

>  <DSSTox_Generic_SID>
40936

>  <DSSTox_FileID>
3_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H20N4

>  <STRUCTURE_MolecularWeight>
340.421

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,4-dibencilaminoquinazoline

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-dibenzylquinazoline-2,4-diamine

>  <STRUCTURE_SMILES>
C12=CC=CC=C1N=C(NCC4=CC=CC=C4)N=C2NCC3=CC=CC=C3

>  <STRUCTURE_Parent_SMILES>
C12=CC=CC=C1N=C(NCC4=CC=CC=C4)N=C2NCC3=CC=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C22H20N4/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)25-22(26-21)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,26)/f/h23-24H

>  <STRUCTURE_InChIKey>
QAIMUUJJAJBPCL-DVIAZDKACT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3329

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3329

$$$$

 10 11  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55208

>  <DSSTox_CID>
4465

>  <DSSTox_Generic_SID>
24465

>  <DSSTox_FileID>
4_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H7N3

>  <STRUCTURE_MolecularWeight>
133.1506

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Aminobenzimidazole

>  <TestSubstance_CASRN>
934-32-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1H-benzimidazol-2-amine

>  <STRUCTURE_SMILES>
NC(N2)=Nc1c2cccc1

>  <STRUCTURE_Parent_SMILES>
NC(N2)=Nc1c2cccc1

>  <STRUCTURE_InChI>
InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2

>  <STRUCTURE_InChIKey>
JWYUFVNJZUSCSM-ZLUQDFOACF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9324

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9324

$$$$

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  1  4  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6 11  2  0  0  0  0
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 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55209

>  <DSSTox_CID>
2828

>  <DSSTox_Generic_SID>
22828

>  <DSSTox_FileID>
5_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H12ClN5O3

>  <STRUCTURE_MolecularWeight>
285.687

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-chloro-2'-deoxyadenosine (2CdA)

>  <TestSubstance_CASRN>
4291-63-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-2'-deoxyadenosine

>  <STRUCTURE_SMILES>
Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

>  <STRUCTURE_Parent_SMILES>
Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

>  <STRUCTURE_InChI>
InChI=1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1/f/h12H2

>  <STRUCTURE_InChIKey>
PTOAARAWEBMLNO-WQWZRESVDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1069;GSE1070;GSE1068;GSE1072

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1069;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1070;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1068;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072

$$$$

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 12 16  1  1  0  0  0
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 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
55210

>  <DSSTox_CID>
20941

>  <DSSTox_Generic_SID>
40941

>  <DSSTox_FileID>
6_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H14N4O4

>  <STRUCTURE_MolecularWeight>
266.2533

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Deazaadenosine

>  <TestSubstance_CASRN>
6736-58-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-(beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine

>  <STRUCTURE_SMILES>
NC1=NC=CC2=C1N=CN2[C@@H]([C@H](O)[C@@H]3O)O[C@@H]3CO

>  <STRUCTURE_Parent_SMILES>
NC1=NC=CC2=C1N=CN2[C@@H]([C@H](O)[C@@H]3O)O[C@@H]3CO

>  <STRUCTURE_InChI>
InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1/f/h12H2

>  <STRUCTURE_InChIKey>
DBZQFUNLCALWDY-HWTYWQMVDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10875

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10875

$$$$

 21 25  0  0  0  0  0  0  0  0999 V2000
    9.9762   -1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 21  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
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  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
55211

>  <DSSTox_CID>
862

>  <DSSTox_Generic_SID>
20862

>  <DSSTox_FileID>
7_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H16

>  <STRUCTURE_MolecularWeight>
268.3517

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Methylcholanthrene

>  <TestSubstance_CASRN>
56-49-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methyl-1,2-dihydrocyclopenta[ij]tetraphene

>  <STRUCTURE_SMILES>
CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1

>  <STRUCTURE_Parent_SMILES>
CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1

>  <STRUCTURE_InChI>
InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

>  <STRUCTURE_InChIKey>
PPQNQXQZIWHJRB-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3175

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3175

$$$$

 34 33  0  0  0  0  0  0  0  0999 V2000
   12.6838   -2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9922   -2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55212

>  <DSSTox_CID>
7555

>  <DSSTox_Generic_SID>
40958

>  <DSSTox_FileID>
8_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H38N6O5

>  <STRUCTURE_MolecularWeight>
478.585

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
aerosolic HDI-BT (hexamethylene diisocyanate-biuret trimer)

>  <TestSubstance_CASRN>
4035-89-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide

>  <STRUCTURE_SMILES>
O=C(NCCCCCCN=C=O)N(CCCCCCN=C=O)C(NCCCCCCN=C=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(NCCCCCCN=C=O)N(CCCCCCN=C=O)C(NCCCCCCN=C=O)=O

>  <STRUCTURE_InChI>
InChI=1/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)/f/h27-28H

>  <STRUCTURE_InChIKey>
QKOWXXDOHMJOMQ-VEORKLDJCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1811

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1811

$$$$

 23 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55213

>  <DSSTox_CID>
35

>  <DSSTox_Generic_SID>
20035

>  <DSSTox_FileID>
9_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H12O6

>  <STRUCTURE_MolecularWeight>
312.2736

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aflatoxin B1 (AFB1)

>  <TestSubstance_CASRN>
1162-65-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione

>  <STRUCTURE_SMILES>
C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC

>  <STRUCTURE_Parent_SMILES>
C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC

>  <STRUCTURE_InChI>
InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
OQIQSTLJSLGHID-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2419;GSE2420;GSE10154;GSE10100;GSE2686;GSE11382

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2419;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10154;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10100;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11382

$$$$

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.1975   -1.9944    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55214

>  <DSSTox_CID>
104

>  <DSSTox_Generic_SID>
20104

>  <DSSTox_FileID>
10_GEOGSE_v1a

>  <STRUCTURE_Formula>
AsNaO2

>  <STRUCTURE_MolecularWeight>
129.9102

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sodium arsenite (arsenic (III))

>  <TestSubstance_CASRN>
7784-46-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium arsenite

>  <STRUCTURE_SMILES>
[Na+].[As](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1/fAsO2.Na/q-1;m

>  <STRUCTURE_InChIKey>
PTLRDCMBXHILCL-GECUHRPZCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6072;GSE6067;GSE6070;GSE6066;GSE6071;GSE9630;GSE8733;GSE1798;GSE8858;GSE7101;GSE6020;GSE6068

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6067;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6070;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6066;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8733;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1798;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7101;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6020;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6068

$$$$

 26 12  0  0  0  0  0  0  0  0999 V2000
    5.2157    3.7167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8157    3.7167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    3.7167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.8157    2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    2.6000    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    7.2490    4.9667    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    9.7657    3.3833    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
   12.0157    6.3167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.3831    0.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2361    4.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0723    8.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
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 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
55215

>  <DSSTox_CID>
230

>  <DSSTox_Generic_SID>
20230

>  <DSSTox_FileID>
11_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cd3H16O20S3

>  <STRUCTURE_MolecularWeight>
769.543

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cadmium sulphate (1:1) hydrate (3:8)

>  <TestSubstance_CASRN>
7790-84-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cadmium sulfate octahydrate

>  <STRUCTURE_SMILES>
[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[Cd+2].[Cd+2].[Cd+2].O.O.O.O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/3Cd.3H2O4S.8H2O/c;;;3*1-5(2,3)4;;;;;;;;/h;;;3*(H2,1,2,3,4);8*1H2/q3*+2;;;;;;;;;;;/p-6/f3Cd.3O4S.8H2O/q3m;3*-2;;;;;;;;

>  <STRUCTURE_InChIKey>
AGHQMAQBLOTWPQ-GSSYDVKECU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4759

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759

$$$$

 18 19  0  0  1  0  0  0  0  0999 V2000
    4.6531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9813   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55216

>  <DSSTox_CID>
333

>  <DSSTox_Generic_SID>
20333

>  <DSSTox_FileID>
12_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H14O5

>  <STRUCTURE_MolecularWeight>
250.2473

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Citrinin

>  <TestSubstance_CASRN>
518-75-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid

>  <STRUCTURE_SMILES>
CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O

>  <STRUCTURE_Parent_SMILES>
CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O

>  <STRUCTURE_InChI>
InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1/f/h16H

>  <STRUCTURE_InChIKey>
CQIUKKVOEOPUDV-UUCYCZFVDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6118;GSE6111;GSE6101

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6118;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6101

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.0634   -3.7296    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.1524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.8238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.4960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55217

>  <DSSTox_CID>
14479

>  <DSSTox_Generic_SID>
34479

>  <DSSTox_FileID>
13_GEOGSE_v1a

>  <STRUCTURE_Formula>
CuO4S

>  <STRUCTURE_MolecularWeight>
159.6086

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Copper sulfate (Cu)

>  <TestSubstance_CASRN>
7758-98-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
copper(2+) sulfate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Cu+2]

>  <STRUCTURE_InChI>
InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2

>  <STRUCTURE_InChIKey>
ARUVKPQLZAKDPS-NJTCMIMLCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4759;GSE3565;GSE3445;GSE1073;GSE1780

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1073;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1780

$$$$

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>  <STRUCTURE_ChemicalType>
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>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

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17 beta-Estradiol (E2)

>  <TestSubstance_CASRN>
50-28-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-estra-1(10),2,4-triene-3,17-diol

>  <STRUCTURE_SMILES>
Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3

>  <STRUCTURE_Parent_SMILES>
Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3

>  <STRUCTURE_InChI>
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VOXZDWNPVJITMN-ZBRFXRBCBJ

>  <Substance_modify_yyyymmdd>
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>  <StudyType>
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>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
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>  <Experiment_URL>
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>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hydrogen peroxide (H2O2)

>  <TestSubstance_CASRN>
7722-84-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hydrogen peroxide

>  <STRUCTURE_SMILES>
OO

>  <STRUCTURE_InChI>
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MHAJPDPJQMAIIY-UHFFFAOYAL

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>  <Experiment_URL>
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$$$$

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Insulin-like growth factor I  (IGF )

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67763-96-6

>  <TestSubstance_Description>
macromolecule

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MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
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>  <Experiment_URL>
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$$$$

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M  END
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Neuregulin (NRG)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
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>  <StudyType>
microarray

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Treatment

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>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10775

$$$$

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M  END
>  <DSSTox_RID>
55222

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Lead (Pb)

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unspecified or multiple forms

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lead

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[Pb]

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WABPQHHGFIMREM-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

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Treatment

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>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Retinoic Acid (RA)

>  <TestSubstance_CASRN>
302-79-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
retinoic acid

>  <STRUCTURE_SMILES>
O=C(O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C

>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C

>  <STRUCTURE_InChI>
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SHGAZHPCJJPHSC-FWNNKZREDV

>  <Substance_modify_yyyymmdd>
20080429

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microarray

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    1.3332    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
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    2.0078   -1.1425    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
M  END
>  <DSSTox_RID>
55224

>  <DSSTox_CID>
15013

>  <DSSTox_Generic_SID>
35013

>  <DSSTox_FileID>
20_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Zn

>  <STRUCTURE_MolecularWeight>
136.315

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zinc chloride (ZnCl2)

>  <TestSubstance_CASRN>
7646-85-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
zinc dichloride

>  <STRUCTURE_SMILES>
Cl[Zn]Cl

>  <STRUCTURE_InChI>
InChI=1/2ClH.Zn/h2*1H;/q;;+2/p-2/f2Cl.Zn/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
JIAARYAFYJHUJI-ATOKYBHQCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4759

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    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
M  END
>  <DSSTox_RID>
55225

>  <DSSTox_CID>
813

>  <DSSTox_Generic_SID>
20813

>  <DSSTox_FileID>
21_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH3ClHg

>  <STRUCTURE_MolecularWeight>
251.0775

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
monomethylmercuric chloride

>  <TestSubstance_CASRN>
115-09-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloro(methyl)mercury

>  <STRUCTURE_SMILES>
C[Hg]Cl

>  <STRUCTURE_InChI>
InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m/rCH3ClHg/c1-3-2/h1H3

>  <STRUCTURE_InChIKey>
BABMCXWQNSQAOC-CZTMOJEUCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1076;GSE9357;GSE1077;GSE1075

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1076;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1077;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1075

$$$$

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.2520   -3.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -2.3056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2562   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1502    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 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
  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
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55226

>  <DSSTox_CID>
1101

>  <DSSTox_Generic_SID>
21101

>  <DSSTox_FileID>
22_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H6O4

>  <STRUCTURE_MolecularWeight>
154.1201

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Patulin (4-hydroxy-4H-furo[3,2c]pyran-2(6H)-one

>  <TestSubstance_CASRN>
149-29-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
4-hydroxy-4H-furo[3,2-c]pyran-2(6H)-one

>  <STRUCTURE_SMILES>
OC1C2=CC(=O)OC2=CCO1

>  <STRUCTURE_Parent_SMILES>
OC1C2=CC(=O)OC2=CCO1

>  <STRUCTURE_InChI>
InChI=1/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

>  <STRUCTURE_InChIKey>
ZRWPUFFVAOMMNM-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2923

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2923

$$$$

 29 30  0  0  1  0  0  0  0  0999 V2000
    3.1429   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -4.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -2.1190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -3.4558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -5.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -5.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -6.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -8.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -7.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -8.8883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -8.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -8.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181  -10.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519  -10.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519  -12.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181  -12.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181  -14.2212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558  -12.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558  -10.8935    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  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  3  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  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
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
55227

>  <DSSTox_CID>
2678

>  <DSSTox_Generic_SID>
22678

>  <DSSTox_FileID>
23_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H14F4N2O4S

>  <STRUCTURE_MolecularWeight>
430.3734

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Casodex

>  <TestSubstance_CASRN>
90357-06-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide

>  <STRUCTURE_SMILES>
O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2

>  <STRUCTURE_Parent_SMILES>
O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2

>  <STRUCTURE_InChI>
InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1/f/h24H

>  <STRUCTURE_InChIKey>
LKJPYSCBVHEWIU-ARSKLOKFDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8533;GSE8534;GSE7708

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8533;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8534;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7708

$$$$

 17 18  0  0  1  0  0  0  0  0999 V2000
    3.4133   -3.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -5.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3107   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -3.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -1.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -5.7483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3269   -5.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9998   -7.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7619   -8.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -8.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  6  0  0  0
M  END
>  <DSSTox_RID>
55228

>  <DSSTox_CID>
2967

>  <DSSTox_Generic_SID>
22967

>  <DSSTox_FileID>
24_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H11FN2O5

>  <STRUCTURE_MolecularWeight>
246.1924

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5'-Deoxy-5-Fluorouridine (5'FDUR)

>  <TestSubstance_CASRN>
3094-09-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
5'-deoxy-5-fluorouridine

>  <STRUCTURE_SMILES>
F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O

>  <STRUCTURE_Parent_SMILES>
F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O

>  <STRUCTURE_InChI>
InChI=1/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1/f/h11H

>  <STRUCTURE_InChIKey>
ZWAOHEXOSAUJHY-PSQNQMENDU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2931;GSE2930

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2930

$$$$

 29 32  0  0  1  0  0  0  0  0999 V2000
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    3.0216   -9.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -8.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -8.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8976  -10.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -7.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -8.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -9.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2113  -11.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2915  -12.2760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55229

>  <DSSTox_CID>
20947

>  <DSSTox_Generic_SID>
40947

>  <DSSTox_FileID>
25_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H17N5O6S

>  <STRUCTURE_MolecularWeight>
419.4118

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Nitrobenzylthioinosine (NBTI)

>  <TestSubstance_CASRN>
38048-32-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-[(4-nitrobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purine

>  <STRUCTURE_SMILES>
O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N3C2=C(N=C3)C(SCC4=CC=C([N+]([O-])=O)C=C4)=NC=N2

>  <STRUCTURE_Parent_SMILES>
O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N3C2=C(N=C3)C(SCC4=CC=C([N+]([O-])=O)C=C4)=NC=N2

>  <STRUCTURE_InChI>
InChI=1/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

>  <STRUCTURE_InChIKey>
DYCJFJRCWPVDHY-LSCFUAHRBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2931;GSE2930

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2930

$$$$

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0582    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55230

>  <DSSTox_CID>
442

>  <DSSTox_Generic_SID>
20442

>  <DSSTox_FileID>
26_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H6Cl2O3

>  <STRUCTURE_MolecularWeight>
221.0374

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,4-dichlorophenoxy-1-acetic acid

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663;GSE5743

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5743

$$$$

 13 13  0  0  0  0  0  0  0  0999 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
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    1.1732   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2 10  1  0  0  0  0
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  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>
55231

>  <DSSTox_CID>
4018

>  <DSSTox_Generic_SID>
24018

>  <DSSTox_FileID>
27_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H6Cl2O3

>  <STRUCTURE_MolecularWeight>
221.0374

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-methoxy benzoic acid (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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663

$$$$

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.5598   -1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6611   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6653   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55232

>  <DSSTox_CID>
738

>  <DSSTox_Generic_SID>
20738

>  <DSSTox_FileID>
28_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H9NO2

>  <STRUCTURE_MolecularWeight>
175.184

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Indole-3-acetic acid (IAA)

>  <TestSubstance_CASRN>
87-51-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1H-indol-3-ylacetic acid

>  <STRUCTURE_SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
SEOVTRFCIGRIMH-XWKXFZRBCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663;GSE1110;GSE2847;GSE631;GSE630;GSE1111;GSE4941;GSE1491;GSE664

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1110;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2847;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE631;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1491;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE664

$$$$

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    5.7567   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -3.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1541   -3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4554   -3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -0.6703    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
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M  END
>  <DSSTox_RID>
55233

>  <DSSTox_CID>
915

>  <DSSTox_Generic_SID>
20915

>  <DSSTox_FileID>
29_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H10O2

>  <STRUCTURE_MolecularWeight>
186.2066

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
naphthalene-1-acetic acid (NAA)

>  <TestSubstance_CASRN>
86-87-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
naphthalen-1-ylacetic acid

>  <STRUCTURE_SMILES>
OC(=O)CC1=C2C(=CC=C1)C=CC=C2

>  <STRUCTURE_Parent_SMILES>
OC(=O)CC1=C2C(=CC=C1)C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H

>  <STRUCTURE_InChIKey>
PRPINYUDVPFIRX-NDKGDYFDCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663;GSE8138

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8138

$$$$

 13 13  0  0  0  0  0  0  0  0999 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
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M  END
>  <DSSTox_RID>
55234

>  <DSSTox_CID>
1160

>  <DSSTox_Generic_SID>
21160

>  <DSSTox_FileID>
30_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H3Cl3N2O2

>  <STRUCTURE_MolecularWeight>
241.4592

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-aminopicoline-5-carboxylic acid (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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663

$$$$

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.7219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55235

>  <DSSTox_CID>
12641

>  <DSSTox_Generic_SID>
32641

>  <DSSTox_FileID>
31_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H5Cl2NO2

>  <STRUCTURE_MolecularWeight>
242.0582

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,7 dichloroquinoline-8-carboxylic acid (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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE663

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663

$$$$

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    2.3080   -3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55236

>  <DSSTox_CID>
20997

>  <DSSTox_Generic_SID>
40997

>  <DSSTox_FileID>
32_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H13NO2

>  <STRUCTURE_MolecularWeight>
215.2478

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
CG-1521

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

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

>  <STRUCTURE_ChemicalName_IUPAC>
(2E,4E,6E)-N-hydroxy-7-phenylhepta-2,4,6-trienamide

>  <STRUCTURE_SMILES>
O=C(NO)/C=C/C=C/C=C/C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NO)/C=C/C=C/C=C/C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C13H13NO2/c15-13(14-16)11-7-2-1-4-8-12-9-5-3-6-10-12/h1-11,16H,(H,14,15)/b2-1+,8-4+,11-7+/f/h14H

>  <STRUCTURE_InChIKey>
DBBYYRWVNDQECM-RYWQUEDKDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8645

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8645

$$$$

 22 22  0  0  1  0  0  0  0  0999 V2000
    5.7996   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0249   -3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1419    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 21  1  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55237

>  <DSSTox_CID>
17063

>  <DSSTox_Generic_SID>
37063

>  <DSSTox_FileID>
33_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H22N2O3

>  <STRUCTURE_MolecularWeight>
302.3682

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
TSA (Trichostatin A)

>  <TestSubstance_CASRN>
58880-19-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

>  <STRUCTURE_SMILES>
O=C(C(C=C1)=CC=C1N(C)C)[C@H](C)/C=C(C)/C=C/C(NO)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C=C1)=CC=C1N(C)C)[C@H](C)/C=C(C)/C=C/C(NO)=O

>  <STRUCTURE_InChI>
InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1/f/h18H

>  <STRUCTURE_InChIKey>
RTKIYFITIVXBLE-LPBLKGKXDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8645;GSE10089;GSE8047;GSE9247;GSE2097;GSE5230;GSE1437;GSE5448;GSE3296;GSE7132;GSE3534;GSE3784;GSE1984;GSE6352;GSE3783

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8645;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8047;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2097;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1437;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5448;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3296;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3534;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3784;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1984;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3783

$$$$

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    4.6170   -2.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7630   -0.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55238

>  <DSSTox_CID>
20384

>  <DSSTox_Generic_SID>
40384

>  <DSSTox_FileID>
34_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H34O5

>  <STRUCTURE_MolecularWeight>
378.5024

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,9 dideoxy forskolin

>  <TestSubstance_CASRN>
64657-18-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate

>  <STRUCTURE_SMILES>
O=C2[C@@]([C@](CCC3)(C)[C@@](C3(C)C)([H])[C@@H]1O)([H])[C@@](O[C@](C=C)(C)C2)(C)[C@H]1OC(C)=O

>  <STRUCTURE_Parent_SMILES>
O=C2[C@@]([C@](CCC3)(C)[C@@](C3(C)C)([H])[C@@H]1O)([H])[C@@](O[C@](C=C)(C)C2)(C)[C@H]1OC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1

>  <STRUCTURE_InChIKey>
ZKZMDXUDDJYAIB-SUCLLAFCBT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2071

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2071

$$$$

 30 32  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55239

>  <DSSTox_CID>
20484

>  <DSSTox_Generic_SID>
40484

>  <DSSTox_FileID>
35_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H34O7

>  <STRUCTURE_MolecularWeight>
410.5012

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
forskolin

>  <TestSubstance_CASRN>
66575-29-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate

>  <STRUCTURE_SMILES>
O=C2[C@@]([C@]([C@@H](O)CC3)(C)[C@@](C3(C)C)([H])[C@@H]1O)(O)[C@@](O[C@](C=C)(C)C2)(C)[C@H]1OC(C)=O

>  <STRUCTURE_Parent_SMILES>
O=C2[C@@]([C@]([C@@H](O)CC3)(C)[C@@](C3(C)C)([H])[C@@H]1O)(O)[C@@](O[C@](C=C)(C)C2)(C)[C@H]1OC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

>  <STRUCTURE_InChIKey>
OHCQJHSOBUTRHG-KGGHGJDLBB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2071

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2071

$$$$

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M  END
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55240

>  <DSSTox_CID>
14187

>  <DSSTox_Generic_SID>
34187

>  <DSSTox_FileID>
36_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H29NO

>  <STRUCTURE_MolecularWeight>
371.5146

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
tamoxifen

>  <TestSubstance_CASRN>
10540-29-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine

>  <STRUCTURE_SMILES>
CN(C)CCOC3=CC=C(C=C3)\C(C2=CC=CC=C2)=C(CC)/C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
CN(C)CCOC3=CC=C(C=C3)\C(C2=CC=CC=C2)=C(CC)/C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

>  <STRUCTURE_InChIKey>
NKANXQFJJICGDU-QPLCGJKRBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9893;GSE3013;GSE1378;GSE1379;GSE6532;GSE3762;GSE3626;GSE3625;GSE6577;GSE7242;GSE4025;GSE8226;GSE10565;GSE2225;GSE8858;GSE4356;GSE507;GSE10563;GSE9195

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9893;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3013;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1378;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1379;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6532;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3762;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3626;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3625;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6577;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7242;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4025;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4356;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10563;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9195

$$$$

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M  END
>  <DSSTox_RID>
55241

>  <DSSTox_CID>
20445

>  <DSSTox_Generic_SID>
40445

>  <DSSTox_FileID>
37_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H15NO6

>  <STRUCTURE_MolecularWeight>
221.2078

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
monomer of polymer

>  <TestSubstance_ChemicalName>
chitooctaose

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
8 beta-D-N-acetylglucosamines with 1->4 linkages; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-acetamido-2-deoxy-beta-D-glucopyranose

>  <STRUCTURE_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_InChI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H

>  <STRUCTURE_InChIKey>
OVRNDRQMDRJTHS-HEEJIFACDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8319;GSE2538

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538

$$$$

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M  END
>  <DSSTox_RID>
55242

>  <DSSTox_CID>
17207

>  <DSSTox_Generic_SID>
37207

>  <DSSTox_FileID>
38_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2HCl2NaO2

>  <STRUCTURE_MolecularWeight>
150.9239

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloroacetate (DCA)

>  <TestSubstance_CASRN>
2156-56-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [79-43-6]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium dichloroacetate

>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)[O-].[Na+]

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

>  <STRUCTURE_InChI>
InChI=1/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/fC2HCl2O2.Na/q-1;m

>  <STRUCTURE_InChIKey>
LUPNKHXLFSSUGS-YILVARLBCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE6014

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6014

$$$$

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M  END
>  <DSSTox_RID>
55243

>  <DSSTox_CID>
21132

>  <DSSTox_Generic_SID>
41132

>  <DSSTox_FileID>
39_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H14N2O

>  <STRUCTURE_MolecularWeight>
238.2845

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
SU-5416

>  <TestSubstance_CASRN>
204005-46-9

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z,E isomers; structure shown Z [194413-58-6]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

>  <STRUCTURE_SMILES>
O=C3/C(C2=CC=CC=C2N3)=C\C1=C(C)C=C(C)N1

>  <STRUCTURE_Parent_SMILES>
O=C3/C(C2=CC=CC=C2N3)=C\C1=C(C)C=C(C)N1

>  <STRUCTURE_InChI>
InChI=1/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-/f/h17H

>  <STRUCTURE_InChIKey>
WUWDLXZGHZSWQZ-HHMOSDTDDC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8134;GSE8078;GSE8132

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8078;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8132

$$$$

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M  END
>  <DSSTox_RID>
55244

>  <DSSTox_CID>
21128

>  <DSSTox_Generic_SID>
41128

>  <DSSTox_FileID>
40_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H16ClF3N4O3

>  <STRUCTURE_MolecularWeight>
464.8249

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sorafenib

>  <TestSubstance_CASRN>
284461-73-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide

>  <STRUCTURE_SMILES>
ClC1=CC=C(NC(NC2=CC=C(OC3=CC=NC(C(NC)=O)=C3)C=C2)=O)C=C1C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(NC(NC2=CC=C(OC3=CC=NC(C(NC)=O)=C3)C=C2)=O)C=C1C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/f/h26,28-29H

>  <STRUCTURE_InChIKey>
MLDQJTXFUGDVEO-MMZSQZHBCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8134;GSE8078;GSE8132

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8078;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8132

$$$$

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M  END
>  <DSSTox_RID>
55245

>  <DSSTox_CID>
21056

>  <DSSTox_Generic_SID>
41056

>  <DSSTox_FileID>
41_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H14N4O2

>  <STRUCTURE_MolecularWeight>
174.201

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
L-arginine

>  <TestSubstance_CASRN>
74-79-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
L-arginine

>  <STRUCTURE_SMILES>
N=C(N)NCCC[C@H](N)C(O)=O

>  <STRUCTURE_Parent_SMILES>
N=C(N)NCCC[C@H](N)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11H,9H2

>  <STRUCTURE_InChIKey>
ODKSFYDXXFIFQN-MFTVYZFODP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1636

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1636

$$$$

 18 19  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55246

>  <DSSTox_CID>
20487

>  <DSSTox_Generic_SID>
40487

>  <DSSTox_FileID>
42_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H11F2N3O4

>  <STRUCTURE_MolecularWeight>
263.1981

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Gemcitabine

>  <TestSubstance_CASRN>
95058-81-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2'-deoxy-2',2'-difluorocytidine

>  <STRUCTURE_SMILES>
FC1(F)[C@@H](O[C@H](CO)[C@H]1O)N(C=CC(N)=N2)C2=O

>  <STRUCTURE_Parent_SMILES>
FC1(F)[C@@H](O[C@H](CO)[C@H]1O)N(C=CC(N)=N2)C2=O

>  <STRUCTURE_InChI>
InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1/f/h12H2

>  <STRUCTURE_InChIKey>
SDUQYLNIPVEERB-NXUZUIIMDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8465;GSE4127;GSE2373;GSE2352;GSE4056;GSE4937

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2373;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4937

$$$$

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M  END
>  <DSSTox_RID>
55247

>  <DSSTox_CID>
1480

>  <DSSTox_Generic_SID>
21480

>  <DSSTox_FileID>
43_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H29NO11

>  <STRUCTURE_MolecularWeight>
543.5193

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Doxorubicin (DOX)

>  <TestSubstance_CASRN>
23214-92-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
adriamycin; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside

>  <STRUCTURE_SMILES>
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4

>  <STRUCTURE_Parent_SMILES>
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4

>  <STRUCTURE_InChI>
InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <STRUCTURE_InChIKey>
AOJJSUZBOXZQNB-TZSSRYMLBG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8465;GSE763;GSE6930;GSE3178;GSE6304;GSE3362;GSE8858;GSE1647;GSE2715;GSE2238;GSE2965;GSE12142

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE763;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3362;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1647;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2715;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2965;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12142

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3300   -2.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55248

>  <DSSTox_CID>
4983

>  <DSSTox_Generic_SID>
24983

>  <DSSTox_FileID>
44_GEOGSE_v1a

>  <STRUCTURE_Formula>
H4Cl2N2Pt

>  <STRUCTURE_MolecularWeight>
298.0352

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cisplatin

>  <TestSubstance_CASRN>
15663-27-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cis-Diaminedichloroplatinum

>  <STRUCTURE_SMILES>
N[Pt](N)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/2ClH.2H2N.Pt/h2*1H;2*1H2;/q;;2*-1;+4/p-2/f2Cl.2H2N.Pt/h2*1h;;;/q2*-1;3m/rCl2H4N2Pt/c1-5(2,3)4/h3-4H2

>  <STRUCTURE_InChIKey>
DQLATGHUWYMOKM-WAYXSSOJCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8465;GSE4127;GSE6410;GSE2999;GSE2182;GSE2224;GSE8057;GSE6206;GSE8287;GSE8858;GSE7563

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2999;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8287;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7563

$$$$

 32 37  0  0  1  0  0  0  0  0999 V2000
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    6.9282   -5.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4329   -8.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6084   -6.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9282   -6.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7839   -7.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2886   -9.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286   -5.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7839   -4.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -5.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -6.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286   -7.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6084   -9.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -8.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1235   -7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9282   -4.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -8.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3131   -7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752   -8.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551   -3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078   -1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5185   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  1  0  0  0
  2  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  1  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 12  1  0  0  0  0
  6 22  1  1  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  6  0  0  0
 15 18  1  0  0  0  0
 15 17  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DSSTox_RID>
55249

>  <DSSTox_CID>
21063

>  <DSSTox_Generic_SID>
41063

>  <DSSTox_FileID>
45_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H32O5

>  <STRUCTURE_MolecularWeight>
400.5079

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Marinobufagenin (MBG)

>  <TestSubstance_CASRN>
470-42-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5beta,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

>  <STRUCTURE_SMILES>
O[C@@H]4C[C@]5(O)[C@@](CC4)(C)[C@]1([H])[C@](CC5)([H])[C@]23[C@]([C@@H]([C@@](C=C6)=COC6=O)C[C@]([H])2O3)(C)CC1

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4C[C@]5(O)[C@@](CC4)(C)[C@]1([H])[C@](CC5)([H])[C@]23[C@]([C@@H]([C@@](C=C6)=COC6=O)C[C@]([H])2O3)(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1

>  <STRUCTURE_InChIKey>
JMNQTHQLNRILMH-OBBGIPBRBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9806

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9806

$$$$

 33 35  0  0  1  0  0  0  0  0999 V2000
    6.9206   -2.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9206   -4.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7758   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -4.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6180   -2.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6180   -4.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0783   -2.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783   -4.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2361   -4.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2361   -2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -4.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3681   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -4.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5515   -2.6885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3154   -4.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3154   -2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -4.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6835   -4.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681   -6.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -6.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.6818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6835   -6.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8636   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   -1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4603   -0.6818    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  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6 10  1  6  0  0  0
 12  8  1  1  0  0  0
 18 10  1  6  0  0  0
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 14 25  1  1  0  0  0
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M  END
>  <DSSTox_RID>
55250

>  <DSSTox_CID>
3091

>  <DSSTox_Generic_SID>
34642

>  <DSSTox_FileID>
46_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H43N5O7

>  <STRUCTURE_MolecularWeight>
477.5954

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Gentamicin

>  <TestSubstance_CASRN>
1403-66-3

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of gentamicins; usually including C1 [26098-04-4]; C1a [25876-10-2]; C2 [25876-11-3]; structure shown C1; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl (6x)-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-erythro-heptopyranoside

>  <STRUCTURE_SMILES>
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)NC)CC[C@H]3N)[C@@H](N)C1

>  <STRUCTURE_Parent_SMILES>
N[C@H]1[C@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)NC)CC[C@H]3N)[C@@H](N)C1

>  <STRUCTURE_InChI>
InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

>  <STRUCTURE_InChIKey>
CEAZRRDELHUEMR-URQXQFDEBJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1393;GSE7188

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1393;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7188

$$$$

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.8593    0.0601    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0194    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.9397    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55251

>  <DSSTox_CID>
20681

>  <DSSTox_Generic_SID>
40681

>  <DSSTox_FileID>
47_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Mn

>  <STRUCTURE_MolecularWeight>
125.844

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Manganese (II) chloride

>  <TestSubstance_CASRN>
7773-01-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
manganese(2+) dichloride

>  <STRUCTURE_SMILES>
[Mn+2].[Cl-].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2ClH.Mn/h2*1H;/q;;+2/p-2/f2Cl.Mn/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
GLFNIEUTAYBVOC-OBJMFVKTCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5079

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5079

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55252

>  <DSSTox_Generic_SID>
36695

>  <DSSTox_FileID>
48_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Lipopolysaccharride (LPS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9509;GSE5615;GSE5616;GSE1014;GSE4579;GSE5906;GSE8553;GSE8566;GSE8788;GSE2002;GSE10651;GSE1098;GSE1044;GSE7768;GSE7605;GSE7524;GSE7348;GSE4962;GSE4964;GSE3261;GSE367;GSE1038;GSE3491;GSE1658;GSE1459;GSE1405;GSE3148;GSE8608;GSE1871;GSE389;GSE1486;GSE3037;GSE6352;GSE2706;GSE9037

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4579;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8553;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8566;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8788;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2002;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10651;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1098;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1044;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7768;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7605;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7524;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7348;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3261;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE367;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1038;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3491;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1658;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1459;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1405;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3148;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8608;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE389;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3037;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2706;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9037

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-10 (IL-10)

>  <TestSubstance_CASRN>
130068-27-8

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

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MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9509;GSE387

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE387

$$$$

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M  END
>  <DSSTox_RID>
55254

>  <DSSTox_CID>
21140

>  <DSSTox_Generic_SID>
41140

>  <DSSTox_FileID>
50_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H22Cl2N4O

>  <STRUCTURE_MolecularWeight>
489.3958

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
tipifarnib

>  <TestSubstance_CASRN>
192185-72-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one

>  <STRUCTURE_SMILES>
O=C1N(C)C2=C(C=C([C@@](C5=CC=C(Cl)C=C5)(N)C4=CN=CN4C)C=C2)C(C3=CC=CC(Cl)=C3)=C1

>  <STRUCTURE_Parent_SMILES>
O=C1N(C)C2=C(C=C([C@@](C5=CC=C(Cl)C=C5)(N)C4=CN=CN4C)C=C2)C(C3=CC=CC(Cl)=C3)=C1

>  <STRUCTURE_InChI>
InChI=1/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

>  <STRUCTURE_InChIKey>
PLHJCIYEEKOWNM-HHHXNRCGBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE8970;GSE5122

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5122

$$$$

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M  END
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55255

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>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Calcium chloride (CaCl2)

>  <TestSubstance_CASRN>
10043-52-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
calcium dichloride

>  <STRUCTURE_SMILES>
.[Cl-].[Ca+2].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1

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UXVMQQNJUSDDNG-HQDHFEKBCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE9516

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9516

$$$$

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M  END
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55256

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12389

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C15H26O

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222.3663

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
farnesol

>  <TestSubstance_CASRN>
4602-84-0

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of  (2E,6E)- [106-28-5] and (2E,6Z)- [3790-71-4] isomers; structure shown  (2E,6E); stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

>  <STRUCTURE_SMILES>
OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C

>  <STRUCTURE_Parent_SMILES>
OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
CRDAMVZIKSXKFV-YFVJMOTDBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE10712;GSE6318

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10712;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6318

$$$$

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M  END
>  <DSSTox_RID>
55257

>  <DSSTox_CID>
17083

>  <DSSTox_Generic_SID>
37083

>  <DSSTox_FileID>
53_GEOGSE_v1a

>  <STRUCTURE_Formula>
C52H72GdN5O14

>  <STRUCTURE_MolecularWeight>
1148.4032

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
motexafin gadolinium (MGd)

>  <TestSubstance_CASRN>
156436-89-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
gadolinium diacetate (1Z,7Z,12E,20E)-4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide

>  <STRUCTURE_SMILES>
O=C(C)O[Gd](OC(C)=O)N1C(/C=C3/C(CCCO)=C(C)C(/C=N/C(C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C5)=C5/N=C4)=N3)=C(CC)C(CC)=C1/C=C2N=C/4C(C)=C/2CCCO

>  <STRUCTURE_InChI>
InChI=1/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;/fC48H66N5O10.2C2H3O2.Gd/qm;2*-1;m/rC52H72GdN5O14/c1-9-39-40(10-2)50-30-44-42(14-12-16-60)36(4)48(57-44)34-55-46-32-52(70-28-26-68-24-22-66-20-18-64-8)51(69-27-25-67-23-21-65-19-17-63-7)31-45(46)54-33-47-35(3)41(13-11-15-59)43(56-47)29-49(39)58(50)53(71-37(5)61)72-38(6)62/h29-34,59-60H,9-28H2,1-8H3/b43-29-,44-30-,47-33-,48-34-,49-29-,50-30-,54-33+,54-45+,55-34+,55-46+

>  <STRUCTURE_InChIKey>
VAZLWPAHMORDGR-JBSGBYKDDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE2189;GSE2964

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2189;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2964

$$$$

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M  END
>  <DSSTox_RID>
55258

>  <DSSTox_CID>
16766

>  <DSSTox_Generic_SID>
36766

>  <DSSTox_FileID>
54_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H20O4

>  <STRUCTURE_MolecularWeight>
264.3169

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Abscisic Acid (ABA)

>  <TestSubstance_CASRN>
21293-29-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

>  <STRUCTURE_SMILES>
O[C@@](C(C)=C1)(/C=C/C(C)=C\C(O)=O)C(C)(C)CC1=O

>  <STRUCTURE_Parent_SMILES>
O[C@@](C(C)=C1)(/C=C/C(C)=C\C(O)=O)C(C)(C)CC1=O

>  <STRUCTURE_InChI>
InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/f/h17H

>  <STRUCTURE_InChIKey>
JLIDBLDQVAYHNE-MPLKMVHTDC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE661;GSE7112;GSE5521;GSE6171;GSE6173;GSE4968;GSE8456;GSE3454

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE661;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7112;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5521;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6171;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4968;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8456;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3454

$$$$

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M  END
>  <DSSTox_RID>
55259

>  <DSSTox_CID>
656

>  <DSSTox_Generic_SID>
20656

>  <DSSTox_FileID>
55_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H22O6

>  <STRUCTURE_MolecularWeight>
346.3744

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Gibberellin (GA)

>  <TestSubstance_CASRN>
77-06-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid

>  <STRUCTURE_SMILES>
OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5

>  <STRUCTURE_Parent_SMILES>
OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5

>  <STRUCTURE_InChI>
InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1/f/h21H

>  <STRUCTURE_InChIKey>
IXORZMNAPKEEDV-UTKWDUDXDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE661;GSE6150

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE661;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6150

$$$$

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M  END
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55260

>  <DSSTox_CID>
6

>  <DSSTox_Generic_SID>
20006

>  <DSSTox_FileID>
56_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H9NO2

>  <STRUCTURE_MolecularWeight>
151.1626

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetaminophen (APAP)

>  <TestSubstance_CASRN>
103-90-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-hydroxyphenyl)acetamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
RZVAJINKPMORJF-BGGKNDAXCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
vehicle

>  <Experiment_Accession>
GSE5594;GSE5593;GSE5595;GSE633;GSE5652;GSE4874;GSE5860;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5593;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5595;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5652;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4874;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5860;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
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40819

>  <DSSTox_FileID>
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
anti-Mullerian hormone

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10557

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10557

$$$$

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M  END
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55262

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41149

>  <DSSTox_FileID>
58_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H11ClF3N3

>  <STRUCTURE_MolecularWeight>
349.7375

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
VAF347

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(3-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

>  <STRUCTURE_SMILES>
FC(F)(F)C1=CC=C(NC2=NC=CC(C3=CC(Cl)=CC=C3)=N2)C=C1

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C1=CC=C(NC2=NC=CC(C3=CC(Cl)=CC=C3)=N2)C=C1

>  <STRUCTURE_InChI>
InChI=1/C17H11ClF3N3/c18-13-3-1-2-11(10-13)15-8-9-22-16(24-15)23-14-6-4-12(5-7-14)17(19,20)21/h1-10H,(H,22,23,24)/f/h23H

>  <STRUCTURE_InChIKey>
XTKUZTBZRIJTFR-MPIMZMORCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10463

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10463

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 As  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3886

>  <DSSTox_Generic_SID>
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>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
As

>  <STRUCTURE_MolecularWeight>
74.9216

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Arsenic

>  <TestSubstance_CASRN>
7440-38-2

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
arsenic

>  <STRUCTURE_SMILES>
[As]

>  <STRUCTURE_InChI>
InChI=1/As

>  <STRUCTURE_InChIKey>
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>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE7967;GSE11056

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11056

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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>  <DSSTox_FileID>
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin 2 (IL-2)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8685

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55265

>  <DSSTox_Generic_SID>
40514

>  <DSSTox_FileID>
61_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-15 (IL-15)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8685;GSE10403;GSE2059

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2059

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55266

>  <DSSTox_Generic_SID>
40644

>  <DSSTox_FileID>
62_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-21 (IL-21)

>  <TestSubstance_CASRN>
251100-02-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8685;GSE10403;GSE2059

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2059

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55267

>  <DSSTox_Generic_SID>
40358

>  <DSSTox_FileID>
63_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Activin A (ActA)

>  <TestSubstance_CASRN>
104625-48-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE9063;GSE5232

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9063;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5232

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
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>  <DSSTox_Generic_SID>
40847

>  <DSSTox_FileID>
64_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Environmental Tobacco Smoke (ETS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4234

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4234

$$$$

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M  END
>  <DSSTox_RID>
55269

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3670

>  <DSSTox_Generic_SID>
23670

>  <DSSTox_FileID>
65_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H8Cl2O4S

>  <STRUCTURE_MolecularWeight>
331.1712

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tienilic Acid (TA)

>  <TestSubstance_CASRN>
40180-04-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic acid

>  <STRUCTURE_SMILES>
C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1

>  <STRUCTURE_Parent_SMILES>
C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
AGHANLSBXUWXTB-WYUMXYHSCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8252

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8252

$$$$

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55270

>  <DSSTox_CID>
14317

>  <DSSTox_Generic_SID>
34317

>  <DSSTox_FileID>
66_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H38ClN

>  <STRUCTURE_MolecularWeight>
339.9861

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Benzalkonium chloride

>  <TestSubstance_CASRN>
8001-54-5

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of alkyldimethylbenzyl ammmonium chlorides; structure shown C12; ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
N-benzyl-N,N-dimethyldodecan-1-aminium chloride

>  <STRUCTURE_SMILES>
C[N+](CCCCCCCCCCCC)(C)CC1=CC=CC=C1.[Cl-]

>  <STRUCTURE_Parent_SMILES>
C[N+](CCCCCCCCCCCC)(C)CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1/fC21H38N.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
JBIROUFYLSSYDX-QJFXSGAVCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6712

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6712

$$$$

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M  END
>  <DSSTox_RID>
55271

>  <DSSTox_CID>
1185

>  <DSSTox_Generic_SID>
21185

>  <DSSTox_FileID>
67_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H26O5

>  <STRUCTURE_MolecularWeight>
358.4281

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prednisone (P)

>  <TestSubstance_CASRN>
53-03-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
17,21-dihydroxypregna-1,4-diene-3,11,20-trione

>  <STRUCTURE_SMILES>
O=C1[C@]([C@](CC4)([H])[C@@]3([H])[C@@](C1)(C)[C@@](CC3)(O)[C@@](CO)=O)([H])[C@](C=C2)(C)C4=CC2=O

>  <STRUCTURE_Parent_SMILES>
O=C1[C@]([C@](CC4)([H])[C@@]3([H])[C@@](C1)(C)[C@@](CC3)(O)[C@@](CO)=O)([H])[C@](C=C2)(C)C4=CC2=O

>  <STRUCTURE_InChI>
InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

>  <STRUCTURE_InChIKey>
XOFYZVNMUHMLCC-ZPOLXVRWBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE2842

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2842

$$$$

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M  END
>  <DSSTox_RID>
55272

>  <DSSTox_CID>
2364

>  <DSSTox_Generic_SID>
22364

>  <DSSTox_FileID>
68_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H30O2

>  <STRUCTURE_MolecularWeight>
290.4403

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dihydrotestosterone (DHT)

>  <TestSubstance_CASRN>
521-18-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha,17beta)-17-hydroxyandrostan-3-one

>  <STRUCTURE_SMILES>
O=C3C[C@@H]4CC[C@@H]2[C@H](CC[C@]1(C)[C@@H](O)CC[C@H]12)[C@@]4(C)CC3

>  <STRUCTURE_Parent_SMILES>
O=C3C[C@@H]4CC[C@@H]2[C@H](CC[C@]1(C)[C@@H](O)CC[C@H]12)[C@@]4(C)CC3

>  <STRUCTURE_InChI>
InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
NVKAWKQGWWIWPM-ABEVXSGRBZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1091;GSE4300;GSE4453;GSE4454;GSE3627;GSE3871;GSE8226;GSE6237;GSE9631

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1091;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4300;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4453;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3627;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6237;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9631

$$$$

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M  END
>  <DSSTox_RID>
55273

>  <DSSTox_CID>
20383

>  <DSSTox_Generic_SID>
40383

>  <DSSTox_FileID>
69_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H12Cl2N4O

>  <STRUCTURE_MolecularWeight>
335.188

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Adjudin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(2,4-dichlorobenzyl)-1H-indazole-3-carbohydrazide

>  <STRUCTURE_SMILES>
O=C(NN)C1=NN(CC3=C(Cl)C=C(Cl)C=C3)C2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
O=C(NN)C1=NN(CC3=C(Cl)C=C(Cl)C=C3)C2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22)/f/h19H

>  <STRUCTURE_InChIKey>
VENCPJAAXKBIJD-LILDFLRNCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE5131

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5131

$$$$

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M  END
>  <DSSTox_RID>
55274

>  <DSSTox_Generic_SID>
40853

>  <DSSTox_FileID>
70_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
fractalkine (CX3CL1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE7397

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7397

$$$$

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M  END
>  <DSSTox_RID>
55275

>  <DSSTox_CID>
5948

>  <DSSTox_Generic_SID>
25948

>  <DSSTox_FileID>
71_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cr2K2O7

>  <STRUCTURE_MolecularWeight>
294.1846

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Potassium dichromate

>  <TestSubstance_CASRN>
7778-50-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Potassium dichromate

>  <STRUCTURE_SMILES>
[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O.[K+].[K+]

>  <STRUCTURE_InChI>
InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1/rCr2O7.2K/c3-1(4,5)9-2(6,7)8;;/q-2;2*+1

>  <STRUCTURE_InChIKey>
KMUONIBRACKNSN-VWCXDHSPAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE3480;GSE6907;GSE3481

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3480;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3481

$$$$

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M  END
>  <DSSTox_RID>
55276

>  <DSSTox_CID>
36

>  <DSSTox_Generic_SID>
40959

>  <DSSTox_FileID>
72_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H12O7

>  <STRUCTURE_MolecularWeight>
328.273

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aflatoxin G1

>  <TestSubstance_CASRN>
1165-39-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione

>  <STRUCTURE_SMILES>
O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1

>  <STRUCTURE_InChI>
InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3

>  <STRUCTURE_InChIKey>
XWIYFDMXXLINPU-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10154;GSE10101

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10154;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10101

$$$$

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M  END
>  <DSSTox_RID>
55277

>  <DSSTox_CID>
384

>  <DSSTox_Generic_SID>
20384

>  <DSSTox_FileID>
73_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H29FO5

>  <STRUCTURE_MolecularWeight>
392.4611

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dexamethasone

>  <TestSubstance_CASRN>
50-02-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

>  <STRUCTURE_SMILES>
OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12

>  <STRUCTURE_Parent_SMILES>
OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12

>  <STRUCTURE_InChI>
InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

>  <STRUCTURE_InChIKey>
UREBDLICKHMUKA-CXSFZGCWBM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1424;GSE484;GSE4165;GSE10900;GSE2342;GSE1826;GSE2804;GSE6216;GSE9630;GSE4594;GSE4594;GSE9702;GSE1411;GSE564;GSE8858;GSE7683;GSE5463;GSE2428;GSE6155;GSE9035;GSE3339;GSE10311;GSE1815;GSE4917;GSE11249;GSE8546;GSE8383

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1424;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE484;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4165;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2342;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1826;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2804;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6216;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9702;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1411;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE564;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5463;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2428;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6155;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9035;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3339;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10311;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1815;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4917;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8383

$$$$

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  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>
55278

>  <DSSTox_CID>
1332

>  <DSSTox_Generic_SID>
21332

>  <DSSTox_FileID>
74_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE9337;GSE9463;GSE9336;GSE8718;GSE9326

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9463;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9336;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9326

$$$$

 11  9  0  0  0  0  0  0  0  0999 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  END
>  <DSSTox_RID>
55279

>  <DSSTox_CID>
1465

>  <DSSTox_Generic_SID>
21465

>  <DSSTox_FileID>
75_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6N2S4Zn

>  <STRUCTURE_MolecularWeight>
275.7728

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zineb

>  <TestSubstance_CASRN>
12122-67-7

>  <TestSubstance_Description>
single chemical compound

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE9337;GSE9320

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9320

$$$$

 11  9  0  0  0  0  0  0  0  0999 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  END
>  <DSSTox_RID>
55280

>  <DSSTox_CID>
794

>  <DSSTox_Generic_SID>
20794

>  <DSSTox_FileID>
76_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE9337;GSE9321

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9321

$$$$

 14 14  0  0  0  0  0  0  0  0999 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>
55281

>  <DSSTox_CID>
319

>  <DSSTox_Generic_SID>
20319

>  <DSSTox_FileID>
77_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8Cl4N2

>  <STRUCTURE_MolecularWeight>
265.911

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
TPN (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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9337;GSE9322

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9322

$$$$

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -4.6072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -4.6072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -2.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    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 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
M  END
>  <DSSTox_RID>
55282

>  <DSSTox_CID>
1106

>  <DSSTox_Generic_SID>
21106

>  <DSSTox_FileID>
78_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6HCl5O

>  <STRUCTURE_MolecularWeight>
266.3365

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentachlotophenol (PCP)

>  <TestSubstance_CASRN>
87-86-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pentachlorophenol

>  <STRUCTURE_SMILES>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <STRUCTURE_Parent_SMILES>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

>  <STRUCTURE_InChIKey>
IZUPBVBPLAPZRR-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9337;GSE3445;GSE5604;GSE9323

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9323

$$$$

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    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
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  8 10  2  0  0  0  0
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 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>
55283

>  <DSSTox_CID>
12359

>  <DSSTox_Generic_SID>
32359

>  <DSSTox_FileID>
79_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

 20 21  0  0  0  0  0  0  0  0999 V2000
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    9.6406   -3.4172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7264   -3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2723   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55284

>  <DSSTox_CID>
21019

>  <DSSTox_Generic_SID>
41019

>  <DSSTox_FileID>
80_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H35NO

>  <STRUCTURE_MolecularWeight>
281.4766

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dodemorph

>  <TestSubstance_CASRN>
1593-77-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-cyclododecyl-2,6-dimethylmorpholine

>  <STRUCTURE_SMILES>
CC1OC(C)CN(C2CCCCCCCCCCC2)C1

>  <STRUCTURE_Parent_SMILES>
CC1OC(C)CN(C2CCCCCCCCCCC2)C1

>  <STRUCTURE_InChI>
InChI=1/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3

>  <STRUCTURE_InChIKey>
JMXKCYUTURMERF-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

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 13 14  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55285

>  <DSSTox_CID>
14601

>  <DSSTox_Generic_SID>
34601

>  <DSSTox_FileID>
81_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H33NO

>  <STRUCTURE_MolecularWeight>
303.4821

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
fenpropimorph

>  <TestSubstance_CASRN>
67564-91-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture (2R,S;6R,S) [67306-03-0]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine

>  <STRUCTURE_SMILES>
CC(C)(C)C(C=C2)=CC=C2CC(C)CN1C[C@@H](C)O[C@@H](C)C1

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)C(C=C2)=CC=C2CC(C)CN1C[C@@H](C)O[C@@H](C)C1

>  <STRUCTURE_InChI>
InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

>  <STRUCTURE_InChIKey>
RYAUSSKQMZRMAI-ALOPSCKCBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2412;GSE4669

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4669

$$$$

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M  END
>  <DSSTox_RID>
55286

>  <DSSTox_CID>
12549

>  <DSSTox_Generic_SID>
32549

>  <DSSTox_FileID>
82_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

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M  END
>  <DSSTox_RID>
55287

>  <DSSTox_CID>
12390

>  <DSSTox_Generic_SID>
32390

>  <DSSTox_FileID>
83_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

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M  END
>  <DSSTox_RID>
55288

>  <DSSTox_CID>
3897

>  <DSSTox_Generic_SID>
23897

>  <DSSTox_FileID>
84_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2412;GSE10408;GSE10410;GSE10409;GSE9387

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10408;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387

$$$$

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M  END
>  <DSSTox_RID>
55289

>  <DSSTox_CID>
4151

>  <DSSTox_Generic_SID>
24151

>  <DSSTox_FileID>
85_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2412;GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

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M  END
>  <DSSTox_RID>
55290

>  <DSSTox_CID>
12548

>  <DSSTox_Generic_SID>
32548

>  <DSSTox_FileID>
86_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

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M  END
>  <DSSTox_RID>
55291

>  <DSSTox_CID>
4270

>  <DSSTox_Generic_SID>
24270

>  <DSSTox_FileID>
87_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55292

>  <DSSTox_CID>
1427

>  <DSSTox_Generic_SID>
21427

>  <DSSTox_FileID>
88_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H7NO2

>  <STRUCTURE_MolecularWeight>
89.0932

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Urethane

>  <TestSubstance_CASRN>
51-79-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl carbamate

>  <STRUCTURE_SMILES>
NC(=O)OCC

>  <STRUCTURE_Parent_SMILES>
NC(=O)OCC

>  <STRUCTURE_InChI>
InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2

>  <STRUCTURE_InChIKey>
JOYRKODLDBILNP-LGEMBHMGCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE7269;GSE7244;GSE7258

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7269;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7244;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7258

$$$$

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M  END
>  <DSSTox_RID>
55293

>  <DSSTox_CID>
20599

>  <DSSTox_Generic_SID>
40599

>  <DSSTox_FileID>
89_GEOGSE_v1a

>  <STRUCTURE_Formula>
C53H83NO14

>  <STRUCTURE_MolecularWeight>
958.2244

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
RAD001

>  <TestSubstance_CASRN>
159351-69-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone

>  <STRUCTURE_SMILES>
O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OCCO)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OCCO)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1

>  <STRUCTURE_InChIKey>
HKVAMNSJSFKALM-GKUWKFKPBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE1413;GSE6610

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1413;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6610

$$$$

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M  END
>  <DSSTox_RID>
55294

>  <DSSTox_CID>
20956

>  <DSSTox_Generic_SID>
40956

>  <DSSTox_FileID>
90_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H17NO4

>  <STRUCTURE_MolecularWeight>
203.2356

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
acetyl-L-carnitine (ALCAR)

>  <TestSubstance_CASRN>
3040-38-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R)-3-(acetyloxy)-4-(trimethylammonio)butanoate

>  <STRUCTURE_SMILES>
[O-]C(C[C@@H](OC(C)=O)C[N+](C)(C)C)=O

>  <STRUCTURE_Parent_SMILES>
[O-]C(C[C@@H](OC(C)=O)C[N+](C)(C)C)=O

>  <STRUCTURE_InChI>
InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

>  <STRUCTURE_InChIKey>
RDHQFKQIGNGIED-MRVPVSSYBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4977

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4977

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55295

>  <DSSTox_Generic_SID>
40513

>  <DSSTox_FileID>
91_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-13 (IL-13)

>  <TestSubstance_CASRN>
148157-34-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE481;GSE1438;GSE805;GSE4804

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE481;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE805;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4804

$$$$

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M  END
>  <DSSTox_RID>
55296

>  <DSSTox_CID>
16709

>  <DSSTox_Generic_SID>
36709

>  <DSSTox_FileID>
92_GEOGSE_v1a

>  <STRUCTURE_Formula>
C39H54N10O14S

>  <STRUCTURE_MolecularWeight>
918.9697

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Alpha-amanitin

>  <TestSubstance_CASRN>
23109-05-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(6S,9R,11R,18S,21S,23aS)-29-sec-butyl-21-[(2R)-2,3-dihydroxy-1-methylpropyl]-2,14-dihydroxy-11-oxido-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide

>  <STRUCTURE_SMILES>
OC2=CC=C1C(C3)=C(NC1=C2)[S@@](C[C@@H](C(N[C@@H](CC(N)=O)C(N4CC(O)C[C@H]4C5=O)=O)=O)NC(CNC([C@H]([C@H](CC)C)NC(CNC([C@@]3([H])NC([C@H](C(C)[C@H](CO)O)N5)=O)=O)=O)=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
OC2=CC=C1C(C3)=C(NC1=C2)[S@@](C[C@@H](C(N[C@@H](CC(N)=O)C(N4CC(O)C[C@H]4C5=O)=O)=O)NC(CNC([C@H]([C@H](CC)C)NC(CNC([C@@]3([H])NC([C@H](C(C)[C@H](CO)O)N5)=O)=O)=O)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1/f/h41-45,47-48H,40H2

>  <STRUCTURE_InChIKey>
CIORWBWIBBPXCG-ZRJPYZIQDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE5453

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5453

$$$$

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M  END
>  <DSSTox_RID>
55297

>  <DSSTox_CID>
5703

>  <DSSTox_Generic_SID>
25703

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C11H7NS

>  <STRUCTURE_MolecularWeight>
185.245

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Alpha-naphtylisothiocyanate (ANIT)

>  <TestSubstance_CASRN>
551-06-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-isothiocyanatonaphthalene

>  <STRUCTURE_SMILES>
N(=C=S)c1cccc2ccccc12

>  <STRUCTURE_Parent_SMILES>
N(=C=S)c1cccc2ccccc12

>  <STRUCTURE_InChI>
InChI=1/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H

>  <STRUCTURE_InChIKey>
JBDOSUUXMYMWQH-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE900;GSE2187;GSE5509;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55298

>  <DSSTox_CID>
1857

>  <DSSTox_Generic_SID>
33836

>  <DSSTox_FileID>
94_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H24O

>  <STRUCTURE_MolecularWeight>
220.3505

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-nonylphenol (4-NP)

>  <TestSubstance_CASRN>
104-40-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-nonylphenol

>  <STRUCTURE_SMILES>
CCCCCCCCCC1=CC=C(O)C=C1

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCC1=CC=C(O)C=C1

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

>  <STRUCTURE_InChIKey>
IGFHQQFPSIBGKE-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1083;GSE5200;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1083;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55299

>  <DSSTox_Generic_SID>
24043

>  <DSSTox_FileID>
95_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Diesel Exhaust (DE)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
complex mixture of airborne particles and gases

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9383

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9383

$$$$

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M  END
>  <DSSTox_RID>
55300

>  <DSSTox_CID>
17672

>  <DSSTox_Generic_SID>
41142

>  <DSSTox_FileID>
96_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7NaO2

>  <STRUCTURE_MolecularWeight>
110.0869

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
TPA/BA (sodium butyrate)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Tetradecanoyl phorbol acetate (TPA) [16561-29-8] and sodium butyrate (BA) [156-54-7]; structure shown sodium butyrate

>  <STRUCTURE_ChemicalName_IUPAC>
sodium butyrate

>  <STRUCTURE_SMILES>
O=C(CCC)[O-].[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(CCC)O

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MFBOGIVSZKQAPD-LEABBCRSCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5450

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5450

$$$$

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    2.4713   -7.7471    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55301

>  <DSSTox_CID>
21032

>  <DSSTox_Generic_SID>
41032

>  <DSSTox_FileID>
97_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H13N5O4

>  <STRUCTURE_MolecularWeight>
255.2306

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ganciclovir

>  <TestSubstance_CASRN>
82410-32-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one

>  <STRUCTURE_SMILES>
O=C1C2=C(N(COC(CO)CO)C=N2)N=C(N)N1

>  <STRUCTURE_Parent_SMILES>
O=C1C2=C(N(COC(CO)CO)C=N2)N=C(N)N1

>  <STRUCTURE_InChI>
InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/f/h13H,10H2

>  <STRUCTURE_InChIKey>
IRSCQMHQWWYFCW-GLQJTRGQCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE5450

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5450

$$$$

 24 26  0  0  1  0  0  0  0  0999 V2000
   10.8740   -4.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429   -5.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1973   -3.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7427   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0367   -2.7620    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 20  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  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55302

>  <DSSTox_CID>
2602

>  <DSSTox_Generic_SID>
22602

>  <DSSTox_FileID>
98_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H19N3O4S

>  <STRUCTURE_MolecularWeight>
349.4048

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ampicillin (Amp)

>  <TestSubstance_CASRN>
69-53-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C

>  <STRUCTURE_InChI>
InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/f/h18,22H

>  <STRUCTURE_InChIKey>
AVKUERGKIZMTKX-KXDAXDHGDU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4357;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55303

>  <DSSTox_Generic_SID>
40834

>  <DSSTox_FileID>
99_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cordceps sinensis extract

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3000

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3000

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55304

>  <DSSTox_CID>
11903

>  <DSSTox_Generic_SID>
31903

>  <DSSTox_FileID>
100_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5NO2

>  <STRUCTURE_MolecularWeight>
123.1094

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Picolinic Acid

>  <TestSubstance_CASRN>
98-98-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pyridine-2-carboxylic acid

>  <STRUCTURE_SMILES>
OC(C1=CC=CC=N1)=O

>  <STRUCTURE_Parent_SMILES>
OC(C1=CC=CC=N1)=O

>  <STRUCTURE_InChI>
InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
SIOXPEMLGUPBBT-FZOZFQFYCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4274

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4274

$$$$

 24 28  0  0  1  0  0  0  0  0999 V2000
    2.2013   -3.7897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2493   -4.4225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2013   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3763   -3.7897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3763   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -5.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2493   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -6.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -3.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5909   -3.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -4.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -5.3584    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 10  1  1  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  5  6  1  0  0  0  0
  7 23  1  1  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55305

>  <DSSTox_CID>
3349

>  <DSSTox_Generic_SID>
23349

>  <DSSTox_FileID>
101_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H21NO4

>  <STRUCTURE_MolecularWeight>
327.3743

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Naloxone (NLX)

>  <TestSubstance_CASRN>
465-65-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha)-3,14-dihydroxy-17-prop-2-en-1-yl-4,5-epoxymorphinan-6-one

>  <STRUCTURE_SMILES>
O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C

>  <STRUCTURE_Parent_SMILES>
O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C

>  <STRUCTURE_InChI>
InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1

>  <STRUCTURE_InChIKey>
UZHSEJADLWPNLE-GRGSLBFTBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE6479;GSE6578

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6479;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6578

$$$$

 22 26  0  0  1  0  0  0  0  0999 V2000
    2.2902   -3.9365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2902   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3784   -3.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -3.9365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55306

>  <DSSTox_CID>
3336

>  <DSSTox_Generic_SID>
23336

>  <DSSTox_FileID>
102_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H19NO3

>  <STRUCTURE_MolecularWeight>
285.3377

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Morphine (MOR)

>  <TestSubstance_CASRN>
57-27-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol

>  <STRUCTURE_SMILES>
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1

>  <STRUCTURE_Parent_SMILES>
OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1

>  <STRUCTURE_InChI>
InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

>  <STRUCTURE_InChIKey>
BQJCRHHNABKAKU-KBQPJGBKBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6479;GSE7762

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6479;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7762

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55307

>  <DSSTox_Generic_SID>
40912

>  <DSSTox_FileID>
103_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Semaphorin3A (Sema3a)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9738;GSE9739;GSE9740

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9738;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9739;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9740

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
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    2.7152   -2.3010    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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  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
55308

>  <DSSTox_CID>
20930

>  <DSSTox_Generic_SID>
40930

>  <DSSTox_FileID>
104_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6O3

>  <STRUCTURE_MolecularWeight>
126.11

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2,4-benzenetriol

>  <TestSubstance_CASRN>
533-73-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,2,4-triol

>  <STRUCTURE_SMILES>
OC1=CC=C(O)C=C1O

>  <STRUCTURE_Parent_SMILES>
OC1=CC=C(O)C=C1O

>  <STRUCTURE_InChI>
InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

>  <STRUCTURE_InChIKey>
GGNQRNBDZQJCCN-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7664

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7664

$$$$

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   10.4227   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.0160    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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  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55309

>  <DSSTox_CID>
20628

>  <DSSTox_Generic_SID>
40628

>  <DSSTox_FileID>
105_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H32O2

>  <STRUCTURE_MolecularWeight>
280.4455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
trans 10, cis 12 conjugated linoleic acid

>  <TestSubstance_CASRN>
2420-56-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCC/C=C/C=C\CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCC/C=C/C=C\CCCCC

>  <STRUCTURE_InChI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+/f/h19H

>  <STRUCTURE_InChIKey>
GKJZMAHZJGSBKD-RJZCTWRVDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1580;GSE1594;GSE6518;GSE8683;GSE4671;GSE11384

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1580;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6518;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4671;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11384

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55310

>  <DSSTox_Generic_SID>
40851

>  <DSSTox_FileID>
106_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Fibronectin

>  <TestSubstance_CASRN>
98725-78-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10227;GSE10230

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10227;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10230

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55311

>  <DSSTox_Generic_SID>
40879

>  <DSSTox_FileID>
107_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Lipoprotein(a) (LPA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10226;GSE10230

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10230

$$$$

 23 26  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55312

>  <DSSTox_CID>
14162

>  <DSSTox_Generic_SID>
34162

>  <DSSTox_FileID>
108_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H24O2

>  <STRUCTURE_MolecularWeight>
284.3927

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
R1881

>  <TestSubstance_CASRN>
965-93-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one

>  <STRUCTURE_SMILES>
O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)C=C1

>  <STRUCTURE_InChI>
InChI=1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

>  <STRUCTURE_InChIKey>
CCCIJQPRIXGQOE-XWSJACJDBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4300;GSE4454;GSE5345;GSE5507;GSE5508;GSE4027;GSE3451

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4300;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5508;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3451

$$$$

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  3 19  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 29 33  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <DSSTox_RID>
55313

>  <DSSTox_CID>
20993

>  <DSSTox_Generic_SID>
40993

>  <DSSTox_FileID>
109_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H38O4

>  <STRUCTURE_MolecularWeight>
450.6096

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Celastrol

>  <TestSubstance_CASRN>
34157-83-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

>  <STRUCTURE_SMILES>
OC4=C(C)C3=CC=C2[C@@](C3=CC4=O)(C)CC[C@@]1(C)[C@@]5([H])[C@@](CC[C@]([C@@](O)=O)(C)C5)(C)CC[C@@]12C

>  <STRUCTURE_Parent_SMILES>
OC4=C(C)C3=CC=C2[C@@](C3=CC4=O)(C)CC[C@@]1(C)[C@@]5([H])[C@@](CC[C@]([C@@](O)=O)(C)C5)(C)CC[C@@]12C

>  <STRUCTURE_InChI>
InChI=1/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1/f/h32H

>  <STRUCTURE_InChIKey>
KQJSQWZMSAGSHN-VBAZPSTBDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5507;GSE5505;GSE5608

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5505;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5608

$$$$

 35 40  0  0  1  0  0  0  0  0999 V2000
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 16 34  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
55314

>  <DSSTox_CID>
21033

>  <DSSTox_Generic_SID>
41033

>  <DSSTox_FileID>
110_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H34O7

>  <STRUCTURE_MolecularWeight>
482.5654

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Gedunin

>  <TestSubstance_CASRN>
2753-30-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(6R,6aS,6bR,7aS,10R,10aS,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate

>  <STRUCTURE_SMILES>
O=C1C(C)(C)C3[C@](C2CC[C@]([C@H]([C@]5=COC=C5)O4)(C)[C@@]([C@H]6C4=O)(O6)[C@@](C)2[C@H](OC(C)=O)C3)(C)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C1C(C)(C)C3[C@](C2CC[C@]([C@H]([C@]5=COC=C5)O4)(C)[C@@]([C@H]6C4=O)(O6)[C@@](C)2[C@H](OC(C)=O)C3)(C)C=C1

>  <STRUCTURE_InChI>
InChI=1/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1

>  <STRUCTURE_InChIKey>
YJXDGWUNRYLINJ-POZBICLPBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE5508;GSE5506

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5508;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5506

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55315

>  <DSSTox_Generic_SID>
40926

>  <DSSTox_FileID>
111_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
VEGF-A (vascular endothelial growth factor-A)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE837

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE837

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55316

>  <DSSTox_Generic_SID>
36699

>  <DSSTox_FileID>
112_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
PIGF (placental growth factor)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE837

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE837

$$$$

 29 31  0  0  0  0  0  0  0  0999 V2000
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  2  4  2  0  0  0  0
  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
  5 29  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
  8 28  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55317

>  <DSSTox_CID>
21134

>  <DSSTox_Generic_SID>
41134

>  <DSSTox_FileID>
113_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H27FN4O2

>  <STRUCTURE_MolecularWeight>
398.4738

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sunitinib (SU11248)

>  <TestSubstance_CASRN>
557795-19-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide

>  <STRUCTURE_SMILES>
O=C(NCCN(CC)CC)C1C(C)=C(/C=C3/C2=CC(F)=CC=C2NC3=O)N=C1C

>  <STRUCTURE_Parent_SMILES>
O=C(NCCN(CC)CC)C1C(C)=C(/C=C3/C2=CC(F)=CC=C2NC3=O)N=C1C

>  <STRUCTURE_InChI>
InChI=1/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-/f/h24,26H

>  <STRUCTURE_InChIKey>
WZIXOZNAMZUGQS-IUQVRHKZDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6929

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6929

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55318

>  <DSSTox_Generic_SID>
40820

>  <DSSTox_FileID>
114_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
native antithrombin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3956

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55319

>  <DSSTox_Generic_SID>
41165

>  <DSSTox_FileID>
115_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
cleaved antithrombin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3956

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55320

>  <DSSTox_Generic_SID>
41166

>  <DSSTox_FileID>
116_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
latent anthrombin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3956

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956

$$$$

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M  END
>  <DSSTox_RID>
55321

>  <DSSTox_CID>
20464

>  <DSSTox_Generic_SID>
40464

>  <DSSTox_FileID>
117_GEOGSE_v1a

>  <STRUCTURE_Formula>
C43H53NO14

>  <STRUCTURE_MolecularWeight>
807.8792

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Docetaxel

>  <TestSubstance_CASRN>
114977-28-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

>  <STRUCTURE_SMILES>
O[C@@H]1C4=C(C)[C@@H](OC([C@H](O)[C@H]([C@@]6=CC=CC=C6)NC(OC(C)(C)C)=O)=O)C[C@@](C(C)4C)(O)[C@@H](OC(C5=CC=CC=C5)=O)[C@@]([C@]2(OC(C)=O)CO[C@@H]2C[C@@H]3O)([H])[C@]3(C)C1=O

>  <STRUCTURE_Parent_SMILES>
O[C@@H]1C4=C(C)[C@@H](OC([C@H](O)[C@H]([C@@]6=CC=CC=C6)NC(OC(C)(C)C)=O)=O)C[C@@](C(C)4C)(O)[C@@H](OC(C5=CC=CC=C5)=O)[C@@]([C@]2(OC(C)=O)CO[C@@H]2C[C@@H]3O)([H])[C@]3(C)C1=O

>  <STRUCTURE_InChI>
InChI=1/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,5

>  <STRUCTURE_InChIKey>
ZDZOTLJHXYCWBA-ZNTUMJQLDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127;GSE8325;GSE6434;GSE6434;GSE4056;GSE6861;GSE349;GSE350;GSE4173;GSE5149

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8325;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE349;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE350;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5149

$$$$

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M  END
>  <DSSTox_RID>
55322

>  <DSSTox_CID>
3413

>  <DSSTox_Generic_SID>
23413

>  <DSSTox_FileID>
118_GEOGSE_v1a

>  <STRUCTURE_Formula>
C47H51NO14

>  <STRUCTURE_MolecularWeight>
853.9061

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Paclitaxel

>  <TestSubstance_CASRN>
33069-62-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

>  <STRUCTURE_SMILES>
O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c2ccccc2)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)\C(=C3/C)C4(C)C)c7ccccc7

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c2ccccc2)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(C)=O)\C(=C3/C)C4(C)C)c7ccccc7

>  <STRUCTURE_InChI>
InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1/f/h48H

>  <STRUCTURE_InChIKey>
RCINICONZNJXQF-GXKQXQCDDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127;GSE2182;GSE5337;GSE9455;GSE4173;GSE11552;GSE11550

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9455;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11550

$$$$

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M  END
>  <DSSTox_RID>
55323

>  <DSSTox_CID>
20640

>  <DSSTox_Generic_SID>
40640

>  <DSSTox_FileID>
119_GEOGSE_v1a

>  <STRUCTURE_Formula>
C45H54N4O8

>  <STRUCTURE_MolecularWeight>
778.9323

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vinorelbine

>  <TestSubstance_CASRN>
71486-22-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (2b,3b,4b,5a,12b,19a)-4-(acetyloxy)-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate

>  <STRUCTURE_SMILES>
O=[C@@](OC)[C@](C(N3)=C(C4)C2=C3C=CC=C2)([C@@]5=CC([C@]69[C@]8([H])[C@](C=CCN8CC9)(CC)[C@@H](OC(C)=O)[C@](O)([C@](OC)=O)[C@@]([H])6N7C)=C7C=C5OC)C[C@]1([H])C=C(CC)CN4C1

>  <STRUCTURE_Parent_SMILES>
O=[C@@](OC)[C@](C(N3)=C(C4)C2=C3C=CC=C2)([C@@]5=CC([C@]69[C@]8([H])[C@](C=CCN8CC9)(CC)[C@@H](OC(C)=O)[C@](O)([C@](OC)=O)[C@@]([H])6N7C)=C7C=C5OC)C[C@]1([H])C=C(CC)CN4C1

>  <STRUCTURE_InChI>
InChI=1/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1

>  <STRUCTURE_InChIKey>
GBABOYUKABKIAF-IELIFDKJBG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127

$$$$

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  5  6  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55324

>  <DSSTox_CID>
634

>  <DSSTox_Generic_SID>
20634

>  <DSSTox_FileID>
120_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H3FN2O2

>  <STRUCTURE_MolecularWeight>
130.0772

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Fluorouracil (5-FU)

>  <TestSubstance_CASRN>
51-21-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-fluoropyrimidine-2,4(1H,3H)-dione

>  <STRUCTURE_SMILES>
O=C1C(=CNC(=O)N1)F

>  <STRUCTURE_Parent_SMILES>
O=C1C(=CNC(=O)N1)F

>  <STRUCTURE_InChI>
InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H

>  <STRUCTURE_InChIKey>
GHASVSINZRGABV-ZDKSUBDRCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127;GSE763;GSE3964;GSE995;GSE2182;GSE2584;GSE1559;GSE6861;GSE1647;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE763;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2584;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1559;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1647;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

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   10.1265   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9908   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -4.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4886   -4.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3665    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55325

>  <DSSTox_CID>
20399

>  <DSSTox_Generic_SID>
40399

>  <DSSTox_FileID>
121_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H20N2O5

>  <STRUCTURE_MolecularWeight>
392.4046

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
SN38

>  <TestSubstance_CASRN>
86639-52-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

>  <STRUCTURE_SMILES>
O=C1N3C(C2=NC(C=CC(O)=C5)=C5C(CC)=C2C3)=CC([C@@](CC)4O)=C1COC4=O

>  <STRUCTURE_Parent_SMILES>
O=C1N3C(C2=NC(C=CC(O)=C5)=C5C(CC)=C2C3)=CC([C@@](CC)4O)=C1COC4=O

>  <STRUCTURE_InChI>
InChI=1/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

>  <STRUCTURE_InChIKey>
FJHBVJOVLFPMQE-QFIPXVFZBM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127

$$$$

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M  END
>  <DSSTox_RID>
55326

>  <DSSTox_CID>
20439

>  <DSSTox_Generic_SID>
40439

>  <DSSTox_FileID>
122_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12N2O4Pt

>  <STRUCTURE_MolecularWeight>
371.2545

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carboplatin

>  <TestSubstance_CASRN>
41575-94-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
diammine[cyclobutane-1,1-dicarboxylato(2-)-k2O1,O1]platinum

>  <STRUCTURE_SMILES>
O=C(O[Pt]O2)C1(CCC1)C2=O.N.N

>  <STRUCTURE_InChI>
InChI=1/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2/fC6H6O4.2H3N.Pt/q-2;;;m

>  <STRUCTURE_InChIKey>
OLESAACUTLOWQZ-DRGNIJNRCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4127;GSE8858;GSE8858;GSE7035

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7035

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55327

>  <DSSTox_Generic_SID>
40511

>  <DSSTox_FileID>
123_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interferon-gamma (IFN-gamma)

>  <TestSubstance_CASRN>
82115-62-6

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3319;GSE10206;GSE3920;GSE5054;GSE2813;GSE440;GSE1552;GSE4962;GSE569;GSE369;GSE6092;GSE1132;GSE1925;GSE8521;GSE384;GSE1815;GSE1432

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5054;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2813;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE369;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6092;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8521;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE384;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1815;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1432

$$$$

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M  END
>  <DSSTox_RID>
55328

>  <DSSTox_CID>
3300

>  <DSSTox_Generic_SID>
23300

>  <DSSTox_FileID>
124_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H30O5

>  <STRUCTURE_MolecularWeight>
374.4706

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methylprednisolone (MP)

>  <TestSubstance_CASRN>
83-43-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione

>  <STRUCTURE_SMILES>
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(=O)CO)(O)CC[C@H]34)C)O)C)C

>  <STRUCTURE_Parent_SMILES>
[C@@]2\1(\C(=C/C(/C=C/1)=O)[C@H](C[C@@H]4[C@@H]2[C@H](C[C@@]3([C@](C(=O)CO)(O)CC[C@H]34)C)O)C)C

>  <STRUCTURE_InChI>
InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

>  <STRUCTURE_InChIKey>
VHRSUDSXCMQTMA-PJHHCJLFBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE633;GSE487;GSE490;GSE1721;GSE5101

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE487;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1721;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5101

$$$$

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M  END
>  <DSSTox_RID>
55329

>  <DSSTox_CID>
740

>  <DSSTox_Generic_SID>
20740

>  <DSSTox_FileID>
125_GEOGSE_v1a

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C19H16ClNO4

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357.7876

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Indomethacin

>  <TestSubstance_CASRN>
53-86-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

>  <STRUCTURE_SMILES>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O

>  <STRUCTURE_Parent_SMILES>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O

>  <STRUCTURE_InChI>
InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/f/h22H

>  <STRUCTURE_InChIKey>
CGIGDMFJXJATDK-QWOVJGMICU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE633;GSE8858;GSE2676

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676

$$$$

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M  END
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55330

>  <DSSTox_CID>
21084

>  <DSSTox_Generic_SID>
41084

>  <DSSTox_FileID>
126_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H18N2O5S

>  <STRUCTURE_MolecularWeight>
314.3574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
NS398

>  <TestSubstance_CASRN>
123653-11-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

>  <STRUCTURE_SMILES>
[O-][N+](C1=CC(OC2CCCCC2)=C(NS(=O)(C)=O)C=C1)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C1=CC(OC2CCCCC2)=C(NS(=O)(C)=O)C=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

>  <STRUCTURE_InChIKey>
KTDZCOWXCWUPEO-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE633

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55331

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40874

>  <DSSTox_FileID>
127_GEOGSE_v1a

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no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-1 receptor agonist (IL-1ra)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE633

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55332

>  <DSSTox_Generic_SID>
40923

>  <DSSTox_FileID>
128_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Tumor Necrosis Factor Receptor (TNFR)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE633

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633

$$$$

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M  END
>  <DSSTox_RID>
55333

>  <DSSTox_CID>
12325

>  <DSSTox_Generic_SID>
32325

>  <DSSTox_FileID>
129_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H40N2O9

>  <STRUCTURE_MolecularWeight>
548.6252

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Antimycin A

>  <TestSubstance_CASRN>
1397-94-0

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of antimycin A1; A2; A3 and A4; structure shown A1; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

>  <STRUCTURE_SMILES>
O=C(N[C@@H]2C(O[C@@H](C)[C@H](OC(CC(C)C)=O)[C@@H](CCCCCC)C(O[C@@H]2C)=O)=O)C1=CC=CC(NC=O)=C1O

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]2C(O[C@@H](C)[C@H](OC(CC(C)C)=O)[C@@H](CCCCCC)C(O[C@@H]2C)=O)=O)C1=CC=CC(NC=O)=C1O

>  <STRUCTURE_InChI>
InChI=1/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1/f/h29-30H

>  <STRUCTURE_InChIKey>
UIFFUZWRFRDZJC-MBZNLELHDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7994;GSE4141;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7994;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4141;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55334

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40512

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no structure

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Interleukin-10 (IL-10)

>  <TestSubstance_CASRN>
350590-73-7

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macromolecule

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InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1108;GSE7095

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1108;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7095

$$$$

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M  END
>  <DSSTox_RID>
55335

>  <DSSTox_CID>
21133

>  <DSSTox_Generic_SID>
41133

>  <DSSTox_FileID>
131_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H20N2O3

>  <STRUCTURE_MolecularWeight>
264.3202

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
suberoylanilide hydroxamic acid (vorinostat)

>  <TestSubstance_CASRN>
149647-78-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-hydroxy-N'-phenyloctanediamide

>  <STRUCTURE_SMILES>
O=C(CCCCCCC(NO)=O)NC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC(NO)=O)NC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/f/h15-16H

>  <STRUCTURE_InChIKey>
WAEXFXRVDQXREF-LUXCBXFACF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE10089;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

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M  END
>  <DSSTox_RID>
55336

>  <DSSTox_CID>
3582

>  <DSSTox_Generic_SID>
23582

>  <DSSTox_FileID>
132_GEOGSE_v1a

>  <STRUCTURE_Formula>
C51H79NO13

>  <STRUCTURE_MolecularWeight>
914.1719

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rapamycin (Sirolimus)

>  <TestSubstance_CASRN>
53123-88-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone

>  <STRUCTURE_SMILES>
C3([C@@H]1CCCCN1C(=O)C([C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C([C@@H]([C@@H](/C(=C/[C@H](C(C[C@H](O3)[C@@H](C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)=O)C)C)O)OC)=O)C)C)OC)O)=O)=O

>  <STRUCTURE_Parent_SMILES>
C3([C@@H]1CCCCN1C(=O)C([C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](/C(C)=C/C=C/C=C/[C@H](C[C@H](C([C@@H]([C@@H](/C(=C/[C@H](C(C[C@H](O3)[C@@H](C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)=O)C)C)O)OC)=O)C)C)OC)O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

>  <STRUCTURE_InChIKey>
QFJCIRLUMZQUOT-HPLJOQBZBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE7344;GSE1743;GSE5337;GSE5820;GSE1944;GSE5824;GSE3469;GSE3468;GSE5822;GSE5821;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7344;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5820;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1944;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5824;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3469;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3468;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5822;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5821;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

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M  END
>  <DSSTox_RID>
55337

>  <DSSTox_CID>
20418

>  <DSSTox_Generic_SID>
40418

>  <DSSTox_FileID>
133_GEOGSE_v1a

>  <STRUCTURE_Formula>
C59H91N7O14

>  <STRUCTURE_MolecularWeight>
1122.3923

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aplidin

>  <TestSubstance_CASRN>
137219-37-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-(2-oxopropanoyl)-L-prolyl-N-[(2S,5S,7S,11S,15S,16S,19S,22aS)-12-(butan-2-yl)-11-hydroxy-19-(4-methoxybenzyl)-5,16,20-trimethyl-2-(2-methylpropyl)-1,4,6,9,14,18,22-heptaoxo-7-(propan-2-yl)tetracosahydro-1H-pyrrolo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N2-methyl-D-leucinamide

>  <STRUCTURE_SMILES>
O=C(C(C)=O)N1CCC[C@H]1C(N(C)[C@@H](C(N[C@@H]([C@H](CC([C@@H](N(CC4=O)C)CC3=CC=C(OC)C=C3)=O)C)C(NC([C@@H](O)CC(O[C@@H]([C@H](C)C)C([C@H](C)C(N[C@@H](CC(C)C)C(N2[C@H]4CCC2)=O)=O)=O)=O)C(C)CC)=O)=O)CC(C)C)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C)=O)N1CCC[C@H]1C(N(C)[C@@H](C(N[C@@H]([C@H](CC([C@@H](N(CC4=O)C)CC3=CC=C(OC)C=C3)=O)C)C(NC([C@@H](O)CC(O[C@@H]([C@H](C)C)C([C@H](C)C(N[C@@H](CC(C)C)C(N2[C@H]4CCC2)=O)=O)=O)=O)C(C)CC)=O)=O)CC(C)C)=O

>  <STRUCTURE_InChI>
InChI=1/C59H91N7O14/c1-15-35(8)50-47(69)30-49(71)80-53(34(6)7)52(72)37(10)54(73)60-41(26-32(2)3)58(77)65-24-16-18-42(65)48(70)31-63(12)44(29-39-20-22-40(79-14)23-21-39)46(68)28-36(9)51(56(75)61-50)62-55(74)45(27-33(4)5)64(13)59(78)43-19-17-25-66(43)57(76)38(11)67/h20-23,32-37,41-45,47,50-51,53,69H,15-19,24-31H2,1-14H3,(H,60,73)(H,61,75)(H,62,74)/t35?,36-,37-,41-,42-,43-,44-,45+,47-,50?,51?,53-/m0/s1/f/h60-62H

>  <STRUCTURE_InChIKey>
RZFJKZZAZSUBCF-SMJAOMJRDS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE5681

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5681

$$$$

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    5.8850   -2.7542    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3359    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55338

>  <DSSTox_CID>
12047

>  <DSSTox_Generic_SID>
32047

>  <DSSTox_FileID>
134_GEOGSE_v1a

>  <STRUCTURE_Formula>
HAsNa2O4

>  <STRUCTURE_MolecularWeight>
185.9067

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium arsenate As(III)

>  <TestSubstance_CASRN>
7778-43-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
disodium hydrogen arsenate

>  <STRUCTURE_SMILES>
O=[As](O)([O-])[O-].[Na+].[Na+]

>  <STRUCTURE_InChI>
InChI=1/AsH3O4.2Na/c2-1(3,4)5;;/h(H3,2,3,4,5);;/q;2*+1/p-2/fAsHO4.2Na/h2H;;/q-2;2m

>  <STRUCTURE_InChIKey>
IHZDYHDJAVUIBH-OQPONVJGCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE6129;GSE4471

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6129;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4471

$$$$

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    1.4000    1.3958    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55339

>  <DSSTox_CID>
102

>  <DSSTox_Generic_SID>
20102

>  <DSSTox_FileID>
135_GEOGSE_v1a

>  <STRUCTURE_Formula>
AsH2NaO4

>  <STRUCTURE_MolecularWeight>
163.9248

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium Arsenate

>  <TestSubstance_CASRN>
7631-89-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium dihydrogen arsenate

>  <STRUCTURE_SMILES>
O=[As](O)([O-])O.[Na+]

>  <STRUCTURE_InChI>
InChI=1/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1/fAsH2O4.Na/h2-3H;/q-1;m

>  <STRUCTURE_InChIKey>
XCVRTGQHVBWRJB-FUQJSXIUCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3412

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3412

$$$$

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M  END
>  <DSSTox_RID>
55340

>  <DSSTox_CID>
20968

>  <DSSTox_Generic_SID>
40968

>  <DSSTox_FileID>
136_GEOGSE_v1a

>  <STRUCTURE_Formula>
C41H46N10O8S

>  <STRUCTURE_MolecularWeight>
838.9311

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Argyrin A

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,7S,13R,22R)-22-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

>  <STRUCTURE_SMILES>
O=C(N[C@@H](CC3=CNC4=C3C=CC=C4)C(N[C@@H](CC5=CNC6=C5C(OC)=CC=C6)C(NCC(N[C@H](C)C(NC(C(N(C)CC(N[C@@H]2CC)=O)=O)=C)=O)=O)=O)=O)C1=CSC2=N1

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H](CC3=CNC4=C3C=CC=C4)C(N[C@@H](CC5=CNC6=C5C(OC)=CC=C6)C(NCC(N[C@H](C)C(NC(C(N(C)CC(N[C@@H]2CC)=O)=O)=C)=O)=O)=O)=O)C1=CSC2=N1

>  <STRUCTURE_InChI>
InChI=1/C41H46N10O8S/c1-6-26-40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(15-24-17-43-28-12-9-13-32(59-5)35(24)28)37(55)44-18-33(52)45-21(2)36(54)46-22(3)41(58)51(4)19-34(53)47-26/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,55)(H,45,52)(H,46,54)(H,47,53)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1/f/h44-49H

>  <STRUCTURE_InChIKey>
MUGFCEZBEXSTOD-QIJRIZETDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8565;GSE8565

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8565

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55341

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40469

>  <DSSTox_FileID>
137_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Epidermal Growth Factor (EGF)

>  <TestSubstance_CASRN>
62229-50-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5282;GSE1123;GSE8967;GSE6462;GSE6521

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5282;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6521

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55342

>  <DSSTox_Generic_SID>
40481

>  <DSSTox_FileID>
138_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
fibroblast growth factor-2 (FGF2)

>  <TestSubstance_CASRN>
103107-01-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6675;GSE5435;GSE5437;GSE5436

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6675;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5435;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5437;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5436

$$$$

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M  END
>  <DSSTox_RID>
55343

>  <DSSTox_CID>
21167

>  <DSSTox_Generic_SID>
41167

>  <DSSTox_FileID>
139_GEOGSE_v1a

>  <STRUCTURE_Formula>
C31H52O4

>  <STRUCTURE_MolecularWeight>
488.7422

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
aTEA

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
({(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}oxy)acetic acid

>  <STRUCTURE_SMILES>
OC(COC1=C(C)C2=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC2)C(C)=C1C)=O

>  <STRUCTURE_Parent_SMILES>
OC(COC1=C(C)C2=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC2)C(C)=C1C)=O

>  <STRUCTURE_InChI>
InChI=1/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1/f/h32H

>  <STRUCTURE_InChIKey>
LCFWOFKPFDWYLR-YHXHKKJIDA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7304

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7304

$$$$

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55344

>  <DSSTox_CID>
15175

>  <DSSTox_Generic_SID>
35175

>  <DSSTox_FileID>
140_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H9N5O

>  <STRUCTURE_MolecularWeight>
215.2114

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cytokinin

>  <TestSubstance_CASRN>
525-79-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2-furylmethyl)-1H-purin-6-amine

>  <STRUCTURE_SMILES>
C12=NC=NC1=C(NCC3=CC=CO3)NC=N2

>  <STRUCTURE_Parent_SMILES>
C12=NC=NC1=C(NCC3=CC=CO3)NC=N2

>  <STRUCTURE_InChI>
InChI=1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)/f/h11,14H

>  <STRUCTURE_InChIKey>
QANMHLXAZMSUEX-YWZGMMCPCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5698;GSE6832;GSE1201

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5698;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6832;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1201

$$$$

 37 40  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55345

>  <DSSTox_CID>
21146

>  <DSSTox_Generic_SID>
41146

>  <DSSTox_FileID>
141_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O4

>  <STRUCTURE_MolecularWeight>
448.6783

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
typhasterol (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one

>  <STRUCTURE_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@]1(C)[C@](C3=O)([H])C[C@H](O)CC1

>  <STRUCTURE_Parent_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@]1(C)[C@](C3=O)([H])C[C@H](O)CC1

>  <STRUCTURE_InChI>
InChI=1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

>  <STRUCTURE_InChIKey>
SBSXXCCMIWEPEE-SELDZKRUBA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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 28 31  1  1  0  0  0
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M  END
>  <DSSTox_RID>
55346

>  <DSSTox_CID>
20951

>  <DSSTox_Generic_SID>
40951

>  <DSSTox_FileID>
142_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H50O4

>  <STRUCTURE_MolecularWeight>
450.6942

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-deoxocastasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2alpha,3alpha,5aalpha,22R,23R,24S)-ergostane-2,3,22,23-tetrol

>  <STRUCTURE_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1CC2

>  <STRUCTURE_Parent_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1CC2

>  <STRUCTURE_InChI>
InChI=1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1

>  <STRUCTURE_InChIKey>
VXBLCLVRWCLEOX-BFYSZXNBBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  1  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
55347

>  <DSSTox_CID>
20992

>  <DSSTox_Generic_SID>
40992

>  <DSSTox_FileID>
143_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O5

>  <STRUCTURE_MolecularWeight>
464.6777

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
castasterone (brassinosteroids)

>  <TestSubstance_CASRN>
80736-41-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2a,3a,5a,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one

>  <STRUCTURE_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1C3=O

>  <STRUCTURE_Parent_SMILES>
O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1C3=O

>  <STRUCTURE_InChI>
InChI=1/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1

>  <STRUCTURE_InChIKey>
VYUIKSFYFRVQLF-YLNAYWRABS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55348

>  <DSSTox_CID>
19699

>  <DSSTox_Generic_SID>
39699

>  <DSSTox_FileID>
144_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O6

>  <STRUCTURE_MolecularWeight>
480.6771

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
brassinolide (brassinosteroids)

>  <TestSubstance_CASRN>
72962-43-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

>  <STRUCTURE_SMILES>
O=C(OC3)[C@]2([H])[C@@](C[C@@H](O)[C@@H](O)C2)(C)[C@]1([H])[C@]3([H])[C@@](CC4)([H])[C@]([C@@]4([H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)(C)CC1

>  <STRUCTURE_Parent_SMILES>
O=C(OC3)[C@]2([H])[C@@](C[C@@H](O)[C@@H](O)C2)(C)[C@]1([H])[C@]3([H])[C@@](CC4)([H])[C@]([C@@]4([H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1

>  <STRUCTURE_InChIKey>
IXVMHGVQKLDRKH-KNBKMWSGBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55349

>  <DSSTox_CID>
20988

>  <DSSTox_Generic_SID>
40988

>  <DSSTox_FileID>
145_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O

>  <STRUCTURE_MolecularWeight>
400.6801

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
campestanol (brassinosteroids)

>  <TestSubstance_CASRN>
474-60-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,24R)-ergost-5-en-3-ol

>  <STRUCTURE_SMILES>
O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CC[C@@H](C)C(C)C)([H])CC1

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CC[C@@H](C)C(C)C)([H])CC1

>  <STRUCTURE_InChI>
InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

>  <STRUCTURE_InChIKey>
SGNBVLSWZMBQTH-PODYLUTMBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55350

>  <DSSTox_CID>
20952

>  <DSSTox_Generic_SID>
40952

>  <DSSTox_FileID>
146_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H50O2

>  <STRUCTURE_MolecularWeight>
418.6954

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-deoxocathasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3b,5a,22S,24R)-ergostane-3,22-diol

>  <STRUCTURE_SMILES>
O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1CC2

>  <STRUCTURE_Parent_SMILES>
O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1CC2

>  <STRUCTURE_InChI>
InChI=1/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1

>  <STRUCTURE_InChIKey>
ZHZKWZJLUNXOSN-YUZBOUAZBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55351

>  <DSSTox_CID>
21168

>  <DSSTox_Generic_SID>
41168

>  <DSSTox_FileID>
147_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O3

>  <STRUCTURE_MolecularWeight>
432.6789

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cathasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5alpha,22S,24R)-3,22-dihydroxyergostan-6-one

>  <STRUCTURE_SMILES>
O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1C3=O

>  <STRUCTURE_Parent_SMILES>
O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1C3=O

>  <STRUCTURE_InChI>
InChI=1/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1

>  <STRUCTURE_InChIKey>
JSVPGVHCEQDJCZ-VGEHDTSWBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55352

>  <DSSTox_CID>
20953

>  <DSSTox_Generic_SID>
40953

>  <DSSTox_FileID>
148_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H50O3

>  <STRUCTURE_MolecularWeight>
434.6948

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-deoxoteasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5alpha,22R,23R,24S)-ergostane-3,22,23-triol

>  <STRUCTURE_SMILES>
C[C@]12CC[C@H](O)C[C@@]([H])1CC[C@]3([H])[C@@]([H])2CC[C@@]4(C)[C@]([H])3CC[C@@]([H])4[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

>  <STRUCTURE_Parent_SMILES>
C[C@]12CC[C@H](O)C[C@@]([H])1CC[C@]3([H])[C@@]([H])2CC[C@@]4(C)[C@]([H])3CC[C@@]([H])4[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

>  <STRUCTURE_InChI>
InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

>  <STRUCTURE_InChIKey>
WPHVOXMMNSLJSF-GUOPQYDVBV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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 27 30  1  1  0  0  0
 28 29  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55353

>  <DSSTox_CID>
21136

>  <DSSTox_Generic_SID>
41136

>  <DSSTox_FileID>
149_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O4

>  <STRUCTURE_MolecularWeight>
448.6783

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
teasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one

>  <STRUCTURE_SMILES>
C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])C2)CC[C@H](O)C[C@@]([H])1C2=O

>  <STRUCTURE_Parent_SMILES>
C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])C2)CC[C@H](O)C[C@@]([H])1C2=O

>  <STRUCTURE_InChI>
InChI=1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

>  <STRUCTURE_InChIKey>
SBSXXCCMIWEPEE-GZKYLSGOBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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M  END
>  <DSSTox_RID>
55354

>  <DSSTox_CID>
20942

>  <DSSTox_Generic_SID>
40942

>  <DSSTox_FileID>
150_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H48O3

>  <STRUCTURE_MolecularWeight>
432.6789

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-dehydro-6-deoxoteasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one

>  <STRUCTURE_SMILES>
C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])CC[C@]([H])1C2)CCC2=O

>  <STRUCTURE_Parent_SMILES>
C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])CC[C@]([H])1C2)CCC2=O

>  <STRUCTURE_InChI>
InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

>  <STRUCTURE_InChIKey>
URNVSZVQLKHKDE-WAFXAADMBT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

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 27 30  1  1  0  0  0
 28 29  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55355

>  <DSSTox_CID>
20943

>  <DSSTox_Generic_SID>
40943

>  <DSSTox_FileID>
151_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H46O4

>  <STRUCTURE_MolecularWeight>
446.6624

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-dehydroteasterone (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha,22R,23R,24S)-22,23-dihydroxyergostane-3,6-dione

>  <STRUCTURE_SMILES>
C[C@@]([C@]1([H])[C@@]([C@@]2([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC2)(C)CC1)([H])CC4=O)3CCC(C[C@]34[H])=O

>  <STRUCTURE_Parent_SMILES>
C[C@@]([C@]1([H])[C@@]([C@@]2([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC2)(C)CC1)([H])CC4=O)3CCC(C[C@]34[H])=O

>  <STRUCTURE_InChI>
InChI=1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

>  <STRUCTURE_InChIKey>
SVBMASFUJDIDJC-XFJIFGBKBY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

 36 39  0  0  1  0  0  0  0  0999 V2000
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    6.7801   -6.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 27 30  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
55356

>  <DSSTox_CID>
20954

>  <DSSTox_Generic_SID>
40954

>  <DSSTox_FileID>
152_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H50O3

>  <STRUCTURE_MolecularWeight>
434.6948

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-deoxotyphasterol  (brassinosteroids)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,5alpha,22R,23R,24S)-ergostane-3,22,23-triol

>  <STRUCTURE_SMILES>
C[C@@]1([C@@]2([H])CC[C@@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)[C@]4([H])[C@@]([H])2CC3)[C@]3([H])C[C@H](O)CC1

>  <STRUCTURE_Parent_SMILES>
C[C@@]1([C@@]2([H])CC[C@@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)[C@]4([H])[C@@]([H])2CC3)[C@]3([H])C[C@H](O)CC1

>  <STRUCTURE_InChI>
InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

>  <STRUCTURE_InChIKey>
WPHVOXMMNSLJSF-DAWJDVIIBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55357

>  <DSSTox_Generic_SID>
40861

>  <DSSTox_FileID>
153_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Hairpin Protein Z (HrpZ)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5615;GSE5616

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55358

>  <DSSTox_Generic_SID>
37659

>  <DSSTox_FileID>
154_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
flagellin 22 (Flg22)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5615

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55359

>  <DSSTox_Generic_SID>
40886

>  <DSSTox_FileID>
155_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Necrosis-inducing Phytophthors Protein 1 (NPP1) oomycete

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5615;GSE5616

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55360

>  <DSSTox_Generic_SID>
40482

>  <DSSTox_FileID>
156_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
flagellin

>  <TestSubstance_CASRN>
12777-81-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5616;GSE1474;GSE5112;GSE2861

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5112;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2861

$$$$

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.6437   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -1.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7510   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -1.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9045    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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55361

>  <DSSTox_CID>
21038

>  <DSSTox_Generic_SID>
41038

>  <DSSTox_FileID>
157_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H14N2O

>  <STRUCTURE_MolecularWeight>
214.2631

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Harmaline

>  <TestSubstance_CASRN>
304-21-2

>  <STRUCTURE_ChemicalName_IUPAC>
7-methoxy-1-methyl-4,9-dihydro-3H-b-carboline

>  <STRUCTURE_SMILES>
CC1=NCCC2=C1NC3=C2C=CC(OC)=C3

>  <STRUCTURE_Parent_SMILES>
CC1=NCCC2=C1NC3=C2C=CC(OC)=C3

>  <STRUCTURE_InChI>
InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3

>  <STRUCTURE_InChIKey>
RERZNCLIYCABFS-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1509

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1509

$$$$

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6045   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7643   -1.3254    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.2988   -3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034   -1.9951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1391    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6045   -5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.0138    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  8  2  0  0  0  0
  2  6  2  0  0  0  0
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  2  9  1  0  0  0  0
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  3 13  2  0  0  0  0
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  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55362

>  <DSSTox_CID>
4372

>  <DSSTox_Generic_SID>
24372

>  <DSSTox_FileID>
158_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H5N3O6

>  <STRUCTURE_MolecularWeight>
227.1311

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,4,6-trinitrotoluene (TNT)

>  <TestSubstance_CASRN>
118-96-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methyl-1,3,5-trinitrobenzene

>  <STRUCTURE_SMILES>
O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

>  <STRUCTURE_InChIKey>
SPSSULHKWOKEEL-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE560;GSE7024;GSE8909

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE560;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7024;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8909

$$$$

 15 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -3.9947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55363

>  <DSSTox_CID>
4142

>  <DSSTox_Generic_SID>
24142

>  <DSSTox_FileID>
159_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H6N6O6

>  <STRUCTURE_MolecularWeight>
222.1163

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
RDX

>  <TestSubstance_CASRN>
121-82-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3,5-trinitro-1,3,5-triazinane

>  <STRUCTURE_SMILES>
O=[N+]([O-])N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
O=[N+]([O-])N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

>  <STRUCTURE_InChIKey>
XTFIVUDBNACUBN-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE560;GSE8909

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE560;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8909

$$$$

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>  <DSSTox_RID>
55364

>  <DSSTox_CID>
3067

>  <DSSTox_Generic_SID>
23067

>  <DSSTox_FileID>
160_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H18F3NO

>  <STRUCTURE_MolecularWeight>
309.3261

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluoxetine

>  <TestSubstance_CASRN>
54910-89-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-3-phenyl-3-{[4-(trifluoromethyl)phenyl]oxy}propan-1-amine

>  <STRUCTURE_SMILES>
C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2

>  <STRUCTURE_Parent_SMILES>
C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2

>  <STRUCTURE_InChI>
InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

>  <STRUCTURE_InChIKey>
RTHCYVBBDHJXIQ-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5420;GSE6476;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6476;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55365

>  <DSSTox_CID>
576

>  <DSSTox_Generic_SID>
20576

>  <DSSTox_FileID>
161_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H24O2

>  <STRUCTURE_MolecularWeight>
296.4034

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
17-alpha ethinylestradiol (EE2)

>  <TestSubstance_CASRN>
57-63-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol

>  <STRUCTURE_SMILES>
[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12

>  <STRUCTURE_Parent_SMILES>
[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12

>  <STRUCTURE_InChI>
InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <STRUCTURE_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLABF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4868;GSE2495;GSE8858;GSE7220;GSE280;GSE6416

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4868;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7220;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE280;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416

$$$$

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M  END
>  <DSSTox_RID>
55366

>  <DSSTox_CID>
21069

>  <DSSTox_Generic_SID>
41069

>  <DSSTox_FileID>
162_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6N2O2

>  <STRUCTURE_MolecularWeight>
114.1026

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Muscimol

>  <TestSubstance_CASRN>
2763-96-4

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
5-(aminomethyl)isoxazol-3-ol

>  <STRUCTURE_SMILES>
OC1=NOC(CN)=C1

>  <STRUCTURE_Parent_SMILES>
OC1=NOC(CN)=C1

>  <STRUCTURE_InChI>
InChI=1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/f/h7H

>  <STRUCTURE_InChIKey>
ZJQHPWUVQPJPQT-QDQILVOLCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5419;GSE5768

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5419;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5768

$$$$

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M  END
>  <DSSTox_RID>
55367

>  <DSSTox_CID>
116

>  <DSSTox_Generic_SID>
20116

>  <DSSTox_FileID>
163_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H12N4O5

>  <STRUCTURE_MolecularWeight>
244.2047

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Azacytidine (5AzaC)

>  <TestSubstance_CASRN>
320-67-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one

>  <STRUCTURE_SMILES>
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

>  <STRUCTURE_Parent_SMILES>
N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

>  <STRUCTURE_InChI>
InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1/f/h9H2

>  <STRUCTURE_InChIKey>
NMUSYJAQQFHJEW-QUSQBIOGDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10145;GSE6635

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10145;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6635

$$$$

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M  END
>  <DSSTox_RID>
55368

>  <DSSTox_CID>
20974

>  <DSSTox_Generic_SID>
40974

>  <DSSTox_FileID>
164_GEOGSE_v1a

>  <STRUCTURE_Formula>
C47H71NO12

>  <STRUCTURE_MolecularWeight>
842.0661

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azaspiracid

>  <TestSubstance_CASRN>
214899-21-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(2R,3'R,3aS,5R,5'S,7R,9S,9aS)-3',5',7-trimethylhexahydrospiro[5,9-epoxyfuro[3,2-b]oxocine-2,2'-piperidin]-5(3H)-yl]prop-1-en-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]pent-4-enoic acid

>  <STRUCTURE_SMILES>
[H][C@](CC=C2)(/C=C/CCC(O)=O)O[C@]12CC[C@@]4(O[C@@]3([H])C[C@@]([C@H](O)[C@@]5(O)[C@H](C)C[C@H](C)[C@](C(C[C@@]67C[C@H](C)C[C@H](O7)[C@@]8([H])[C@@](C[C@@]9(NC[C@@H](C)C[C@H]9C)O8)([H])O6)=C)([H])O5)([H])O[C@]([H])3C[C@@H]4C)O1

>  <STRUCTURE_Parent_SMILES>
[H][C@](CC=C2)(/C=C/CCC(O)=O)O[C@]12CC[C@@]4(O[C@@]3([H])C[C@@]([C@H](O)[C@@]5(O)[C@H](C)C[C@H](C)[C@](C(C[C@@]67C[C@H](C)C[C@H](O7)[C@@]8([H])[C@@](C[C@@]9(NC[C@@H](C)C[C@H]9C)O8)([H])O6)=C)([H])O5)([H])O[C@]([H])3C[C@@H]4C)O1

>  <STRUCTURE_InChI>
InChI=1/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1/f/h49H

>  <STRUCTURE_InChIKey>
AHFHSIVCLPAESC-BDRABZGPDC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8845;GSE5346

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5346

$$$$

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M  END
>  <DSSTox_RID>
55369

>  <DSSTox_CID>
10760

>  <DSSTox_Generic_SID>
30760

>  <DSSTox_FileID>
165_GEOGSE_v1a

>  <STRUCTURE_Formula>
C38H72N2O12

>  <STRUCTURE_MolecularWeight>
748.9845

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azithromycin (AZM)

>  <TestSubstance_CASRN>
83905-01-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranoside

>  <STRUCTURE_SMILES>
O[C@@](C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@@](O)(C)[C@@H](CC)OC3=O)(C)[C@@](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)([H])[C@@H](C)[C@]([C@H]3C)([H])O[C@H]1C[C@](OC)(C)[C@@H](O)[C@H](C)O1

>  <STRUCTURE_Parent_SMILES>
O[C@@](C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@@](O)(C)[C@@H](CC)OC3=O)(C)[C@@](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)([H])[C@@H](C)[C@]([C@H]3C)([H])O[C@H]1C[C@](OC)(C)[C@@H](O)[C@H](C)O1

>  <STRUCTURE_InChI>
InChI=1/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

>  <STRUCTURE_InChIKey>
MQTOSJVFKKJCRP-BICOPXKEBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2430;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2430;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
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>  <STRUCTURE_Shown>
no structure

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CD40

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1014

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Anti-lgM

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1014;GSE371

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE371

$$$$

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M  END
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>  <DSSTox_FileID>
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Epstein-Barr Virus-induced molecule 1 ligand chemokine (ELC)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1014

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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>  <DSSTox_FileID>
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-4 (IL-4)

>  <TestSubstance_CASRN>
207137-56-2

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1014;GSE805;GSE4846;GSE4812;GSE569;GSE386;GSE2770

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE805;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4846;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE386;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770

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>  <DSSTox_RID>
55374

>  <DSSTox_CID>
1310

>  <DSSTox_Generic_SID>
21310

>  <DSSTox_FileID>
170_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H19NO3

>  <STRUCTURE_MolecularWeight>
225.2842

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Terbutaline

>  <TestSubstance_CASRN>
23031-25-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,3-diol

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

>  <STRUCTURE_InChIKey>
XWTYSIMOBUGWOL-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1014;GSE399

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE399

$$$$

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>  <DSSTox_RID>
55375

>  <DSSTox_CID>
4955

>  <DSSTox_Generic_SID>
24955

>  <DSSTox_FileID>
171_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H18O2

>  <STRUCTURE_MolecularWeight>
146.2273

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
tert-butyl peroxide (t-BuOOH)

>  <TestSubstance_CASRN>
110-05-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-dioxybis(2-methylpropane)

>  <STRUCTURE_SMILES>
O(OC(C)(C)C)C(C)(C)C

>  <STRUCTURE_Parent_SMILES>
O(OC(C)(C)C)C(C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3

>  <STRUCTURE_InChIKey>
LSXWFXONGKSEMY-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE3138

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3138

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>  <DSSTox_RID>
55376

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3900

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23900

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C14H18N4O3

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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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
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>  <Experiment_URL>
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$$$$

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M  END
>  <DSSTox_RID>
55377

>  <DSSTox_CID>
139

>  <DSSTox_Generic_SID>
20139

>  <DSSTox_FileID>
173_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H12

>  <STRUCTURE_MolecularWeight>
252.3093

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
benzo(a)pyrene (BaP)

>  <TestSubstance_CASRN>
50-32-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzo[pqr]tetraphene

>  <STRUCTURE_SMILES>
C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5

>  <STRUCTURE_Parent_SMILES>
C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5

>  <STRUCTURE_InChI>
InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

>  <STRUCTURE_InChIKey>
FMMWHPNWAFZXNH-UHFFFAOYAQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5894;GSE2183;GSE9547

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5894;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9547

$$$$

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M  END
>  <DSSTox_RID>
55378

>  <DSSTox_CID>
3764

>  <DSSTox_Generic_SID>
23764

>  <DSSTox_FileID>
174_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H12

>  <STRUCTURE_MolecularWeight>
252.3093

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
benzo(e)pyrene

>  <TestSubstance_CASRN>
192-97-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Benzo(e)pyrene

>  <STRUCTURE_SMILES>
C12=C3C4=C5C(C=CC=C5)=C1C=CC=C2C=CC3=CC=C4

>  <STRUCTURE_Parent_SMILES>
C12=C3C4=C5C(C=CC=C5)=C1C=CC=C2C=CC3=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

>  <STRUCTURE_InChIKey>
TXVHTIQJNYSSKO-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5894

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5894

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55379

>  <DSSTox_Generic_SID>
40814

>  <DSSTox_FileID>
175_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Amylin

>  <TestSubstance_CASRN>
106602-62-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2253

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2253

$$$$

 21 24  0  0  0  0  0  0  0  0999 V2000
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    3.4650   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55380

>  <DSSTox_CID>
10423

>  <DSSTox_Generic_SID>
30423

>  <DSSTox_FileID>
176_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H12O2

>  <STRUCTURE_MolecularWeight>
272.2974

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
beta-naphthoflavone (BNF)

>  <TestSubstance_CASRN>
6051-87-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-phenyl-1H-benzo[f]chromen-1-one

>  <STRUCTURE_SMILES>
O=C(C=C(C4=CC=CC=C4)O3)C1=C3C=CC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
O=C(C=C(C4=CC=CC=C4)O3)C1=C3C=CC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

>  <STRUCTURE_InChIKey>
OUGIDAPQYNCXRA-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE3680;GSE6745;GSE3445;GSE4111;GSE8858;GSE3324

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3680;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6745;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324

$$$$

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.1545    0.0000 N   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
    3.3250   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -1.1545    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
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55381

>  <DSSTox_CID>
295

>  <DSSTox_Generic_SID>
20295

>  <DSSTox_FileID>
177_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6ClN

>  <STRUCTURE_MolecularWeight>
127.5715

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Chloroaniline

>  <TestSubstance_CASRN>
106-47-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-chloroaniline

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

>  <STRUCTURE_InChIKey>
QSNSCYSYFYORTR-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE9357

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.4567   -1.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
55382

>  <DSSTox_CID>
27

>  <DSSTox_Generic_SID>
20027

>  <DSSTox_FileID>
178_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H5NO

>  <STRUCTURE_MolecularWeight>
71.0779

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acrylamide

>  <TestSubstance_CASRN>
79-06-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
acrylamide

>  <STRUCTURE_SMILES>
NC(=O)C=C

>  <STRUCTURE_Parent_SMILES>
NC(=O)C=C

>  <STRUCTURE_InChI>
InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2

>  <STRUCTURE_InChIKey>
HRPVXLWXLXDGHG-LGEMBHMGCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357

$$$$

 10 12  0  0  0  0  0  0  0  0999 V2000
    1.7872   -1.2465    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -2.4283    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4283    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.8094    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  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55383

>  <DSSTox_CID>
103

>  <DSSTox_Generic_SID>
20103

>  <DSSTox_FileID>
179_GEOGSE_v1a

>  <STRUCTURE_Formula>
As4O6

>  <STRUCTURE_MolecularWeight>
395.6828

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Arsenic oxide

>  <TestSubstance_CASRN>
1327-53-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tricyclo[3.3.1.1~3,7~]tetraarsoxane

>  <STRUCTURE_SMILES>
[As]21O[As]3O[As](O1)O[As](O2)O3

>  <STRUCTURE_InChI>
InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3

>  <STRUCTURE_InChIKey>
KTTMEOWBIWLMSE-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357;GSE6907;GSE8865

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865

$$$$

  5  2  0  0  0  0  0  0  0  0999 V2000
    2.2555   -1.0362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.6784    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
55384

>  <DSSTox_CID>
20984

>  <DSSTox_Generic_SID>
40984

>  <DSSTox_FileID>
180_GEOGSE_v1a

>  <STRUCTURE_Formula>
H4CdCl2O2

>  <STRUCTURE_MolecularWeight>
219.3476

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cadmium chloride dihydrate

>  <TestSubstance_CASRN>
72589-96-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichlorocadmium dihydrate

>  <STRUCTURE_SMILES>
Cl[Cd]Cl.O.O

>  <STRUCTURE_InChI>
InChI=1/Cd.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2/fCd.2Cl.2H2O/h;2*1h;;/qm;2*-1;;

>  <STRUCTURE_InChIKey>
SJHUQGQHKBUYQV-CVMMSUPWCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357

$$$$

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.2800   -1.3268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  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 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
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
55385

>  <DSSTox_CID>
375

>  <DSSTox_Generic_SID>
20375

>  <DSSTox_FileID>
181_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H9Cl5

>  <STRUCTURE_MolecularWeight>
354.4863

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
DDT

>  <TestSubstance_CASRN>
50-29-3

>  <TestSubstance_Description>
single chemical compound

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

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

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

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

>  <STRUCTURE_InChIKey>
YVGGHNCTFXOJCH-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357;GSE5713

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.1515    0.0000    0.0000 Pb  0  0  0  0  0  2  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.6656    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
M  END
>  <DSSTox_RID>
55386

>  <DSSTox_CID>
21059

>  <DSSTox_Generic_SID>
41059

>  <DSSTox_FileID>
182_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Pb

>  <STRUCTURE_MolecularWeight>
278.106

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lead(II) chloride

>  <TestSubstance_CASRN>
7758-95-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloro-l2-plumbane

>  <STRUCTURE_SMILES>
Cl[PbH2]Cl

>  <STRUCTURE_InChI>
InChI=1/2ClH.Pb/h2*1H;/q;;+2/p-2/f2Cl.Pb/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
HWSZZLVAJGOAAY-HOBVMOPOCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9901   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -4.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -4.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2983    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  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 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55387

>  <DSSTox_CID>
100

>  <DSSTox_Generic_SID>
20100

>  <DSSTox_FileID>
183_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H5Cl5

>  <STRUCTURE_MolecularWeight>
326.4331

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Aroclor 1254 (PCB)

>  <TestSubstance_CASRN>
11097-69-1

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of polychlorinated biphenyls containing 54% Cl; structure shown 2,2',3,3',4-pentachlorobiphenyl [52663-62-4 ]

>  <STRUCTURE_ChemicalName_IUPAC>
2,2',3,3',4-pentachlorobiphenyl

>  <STRUCTURE_SMILES>
ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H

>  <STRUCTURE_InChIKey>
AUGNBQPSMWGAJE-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357;GSE5213;GSE9838

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5213;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9838

$$$$

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4654   -5.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -3.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55388

>  <DSSTox_CID>
220

>  <DSSTox_Generic_SID>
20220

>  <DSSTox_FileID>
184_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H14O2

>  <STRUCTURE_MolecularWeight>
166.217

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
t-Butylhydroquinone (t-BHQ)

>  <TestSubstance_CASRN>
1948-33-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(1,1-dimethylethyl)benzene-1,4-diol

>  <STRUCTURE_SMILES>
CC(C)(C)c1cc(O)ccc1O

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)c1cc(O)ccc1O

>  <STRUCTURE_InChI>
InChI=1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

>  <STRUCTURE_InChIKey>
BGNXCDMCOKJUMV-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9357;GSE761;GSE759

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE761;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE759

$$$$

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4563   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6614    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
  4  5  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55389

>  <DSSTox_CID>
3733

>  <DSSTox_Generic_SID>
23733

>  <DSSTox_FileID>
185_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H16O2

>  <STRUCTURE_MolecularWeight>
144.2114

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Valproic Acid (VPA)

>  <TestSubstance_CASRN>
99-66-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-propylpentanoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
NIJJYAXOARWZEE-BGGKNDAXCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE9357;GSE9247;GSE8858;GSE2668;GSE2303;GSE1615

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2668;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1615

$$$$

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3996    0.0336    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55390

>  <DSSTox_CID>
1271

>  <DSSTox_Generic_SID>
40379

>  <DSSTox_FileID>
186_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClNa

>  <STRUCTURE_MolecularWeight>
58.4428

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Saline

>  <TestSubstance_CASRN>
7647-14-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
saline solutions are typically 0.9% w/v

>  <STRUCTURE_ChemicalName_IUPAC>
sodium chloride

>  <STRUCTURE_SMILES>
.[Na+].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m

>  <STRUCTURE_InChIKey>
FAPWRFPIFSIZLT-ZKGBBZBBCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1888

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3292    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
    2.3037   -1.9950    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
M  END
>  <DSSTox_RID>
55391

>  <DSSTox_CID>
762

>  <DSSTox_Generic_SID>
20762

>  <DSSTox_FileID>
187_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H8O

>  <STRUCTURE_MolecularWeight>
60.095

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
isopropyl alcohol

>  <TestSubstance_CASRN>
67-63-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
propan-2-ol

>  <STRUCTURE_SMILES>
OC(C)C

>  <STRUCTURE_Parent_SMILES>
OC(C)C

>  <STRUCTURE_InChI>
InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3

>  <STRUCTURE_InChIKey>
KFZMGEQAYNKOFK-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1888

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55392

>  <DSSTox_CID>
17100

>  <DSSTox_Generic_SID>
37100

>  <DSSTox_FileID>
188_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H8Cl2S

>  <STRUCTURE_MolecularWeight>
159.0773

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sulfur mustard (Bis-(2-chloroethyl) sulfide)

>  <TestSubstance_CASRN>
505-60-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mustard gas

>  <STRUCTURE_ChemicalName_IUPAC>
bis(2-chloroethyl) sulfide

>  <STRUCTURE_SMILES>
ClCCSCCCl

>  <STRUCTURE_Parent_SMILES>
ClCCSCCCl

>  <STRUCTURE_InChI>
InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

>  <STRUCTURE_InChIKey>
QKSKPIVNLNLAAV-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1888;GSE2950

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2950

$$$$

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  5  6  2  0  0  0  0
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  6  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
55393

>  <DSSTox_CID>
182

>  <DSSTox_Generic_SID>
20182

>  <DSSTox_FileID>
189_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H16O2

>  <STRUCTURE_MolecularWeight>
228.2863

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bisphenol A (BPA)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10270;GSE5200;GSE10802;GSE4650;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10270;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10802;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4650;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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55394

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10862

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30862

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C55H84N17O21S3

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1415.5512

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bleomycin

>  <TestSubstance_CASRN>
11056-06-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
bleomycin A2

>  <STRUCTURE_SMILES>
O[C@H]1[C@H](O)[C@H](O[C@]2([H])[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@H]([C@@H]([C@@](N[C@H](C)[C@@H](O)[C@@H](C(N[C@]([C@@H](C)O)([H])C(NCCC5=NC(C6=NC(C(NCCC[S+](C)C)=O)=CS6)=CS5)=O)=O)C)=O)NC(C4=N[C@@]([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)=NC(N)=C4C)=O)[C@@]3=CN=CN3)O[C@H]1CO

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O[C@H]1[C@H](O)[C@H](O[C@]2([H])[C@@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](CO)O2)[C@H](O[C@H]([C@@H]([C@@](N[C@H](C)[C@@H](O)[C@@H](C(N[C@]([C@@H](C)O)([H])C(NCCC5=NC(C6=NC(C(NCCC[S+](C)C)=O)=CS6)=CS5)=O)=O)C)=O)NC(C4=N[C@@]([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)=NC(N)=C4C)=O)[C@@]3=CN=CN3)O[C@H]1CO

>  <STRUCTURE_InChI>
InChI=1/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1/fC55H84N17O21S3/h62-63,65-66,70-71H,57-60H2/q+1

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OYVAGSVQBOHSSS-UJYZGXMQDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3598;GSE2224;GSE452;GSE451;GSE6178;GSE2640

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3598;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE452;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE451;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2640

$$$$

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M  END
>  <DSSTox_RID>
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>  <DSSTox_Generic_SID>
40823

>  <DSSTox_FileID>
191_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
bone morphogentic protein-4 (BMP-4)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3553

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3553

$$$$

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M  END
>  <DSSTox_RID>
55396

>  <DSSTox_CID>
21023

>  <DSSTox_Generic_SID>
41023

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C20H30O2

>  <STRUCTURE_MolecularWeight>
302.451

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
eicosapentaenoic acid (EPA)

>  <TestSubstance_CASRN>
10417-94-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

>  <STRUCTURE_InChI>
InChI=1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-/f/h21H

>  <STRUCTURE_InChIKey>
JAZBEHYOTPTENJ-IQFRBLEYDZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4497;GSE4327;GSE9533

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4327;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533

$$$$

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M  END
>  <DSSTox_RID>
55397

>  <DSSTox_CID>
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>  <DSSTox_Generic_SID>
40465

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C22H32O2

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328.4883

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
docosahexaenoic acid (DHA)

>  <TestSubstance_CASRN>
6217-54-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

>  <STRUCTURE_SMILES>
O=C(O)CC/C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CC/C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MBMBGCFOFBJSGT-IGSVMZLEDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4497;GSE6519;GSE4327;GSE9533

>  <Experiment_URL>
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$$$$

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M  END
>  <DSSTox_RID>
55398

>  <DSSTox_CID>
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>  <DSSTox_Generic_SID>
40420

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C20H32O2

>  <STRUCTURE_MolecularWeight>
304.4669

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
arachidonic acid (AA)

>  <TestSubstance_CASRN>
506-32-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

>  <STRUCTURE_InChI>
InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/f/h21H

>  <STRUCTURE_InChIKey>
YZXBAPSDXZZRGB-FSPJQBAYDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4497;GSE8208;GSE6519;GSE3737

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6519;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3737

$$$$

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2134    9.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   10.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    8.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341    4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55399

>  <DSSTox_CID>
5505

>  <DSSTox_Generic_SID>
25505

>  <DSSTox_FileID>
195_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H32O2

>  <STRUCTURE_MolecularWeight>
280.4455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
linoleic acid (LA)

>  <TestSubstance_CASRN>
60-33-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(9Z,12Z)-octadeca-9,12-dienoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCC\C=C/C\C=C/CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCC\C=C/C\C=C/CCCCC

>  <STRUCTURE_InChI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H

>  <STRUCTURE_InChIKey>
OYHQOLUKZRVURQ-BRJHQSCADI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4497

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497

$$$$

 13 14  0  0  0  0  0  0  0  0999 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>
55400

>  <DSSTox_CID>
12519

>  <DSSTox_Generic_SID>
32519

>  <DSSTox_FileID>
196_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H6N2OS2

>  <STRUCTURE_MolecularWeight>
210.276

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzothiadiazole (BTH)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7567;GSE10646

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7567;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10646

$$$$

 18 17  0  0  0  0  0  0  0  0999 V2000
   15.0190    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8583   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5544   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0095    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
55401

>  <DSSTox_CID>
1602

>  <DSSTox_Generic_SID>
21602

>  <DSSTox_FileID>
197_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H32O2

>  <STRUCTURE_MolecularWeight>
256.4241

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Palmitic acid

>  <TestSubstance_CASRN>
57-10-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
palmitic acid

>  <STRUCTURE_SMILES>
OC(=O)CCCCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
OC(=O)CCCCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H

>  <STRUCTURE_InChIKey>
IPCSVZSSVZVIGE-HCKMINDGCQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6766

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6766

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55402

>  <DSSTox_Generic_SID>
40824

>  <DSSTox_FileID>
198_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Bovine Serum Albumin (BSA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE6766

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6766

$$$$

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6083   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -2.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6567   -0.6720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9208   -0.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6567   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7048   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9048   -2.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0009   -1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5527   -2.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -4.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -2.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55403

>  <DSSTox_CID>
17131

>  <DSSTox_Generic_SID>
41156

>  <DSSTox_FileID>
199_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H19N3O3S

>  <STRUCTURE_MolecularWeight>
357.4268

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
BRL49653=Rosiglitazone [122320-73-4]; dexamethasone [50-02-2]; IBMX=isobutylmethylxanthine [28822-58-4]; structure shown rosiglitazone

>  <STRUCTURE_ChemicalName_IUPAC>
5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H

>  <STRUCTURE_InChIKey>
YASAKCUCGLMORW-UYBDAZJACF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1123

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123

$$$$

 31 31  0  0  1  0  0  0  0  0999 V2000
   12.7093   -4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6869   -3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8122   -2.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4744   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1761   -3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447   -2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6131   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5445   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098   -4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -3.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8778   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -4.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -4.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2349   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55404

>  <DSSTox_CID>
21004

>  <DSSTox_Generic_SID>
41004

>  <DSSTox_FileID>
200_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H18ClNNa2O7

>  <STRUCTURE_MolecularWeight>
465.792

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CL 316243

>  <TestSubstance_CASRN>
138908-40-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
disodium 5-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-1,3-benzodioxole-2,2-dicarboxylate

>  <STRUCTURE_SMILES>
ClC1=CC([C@@H](O)CN[C@H](C)CC(C=C3)=CC2=C3OC(C([O-])=O)(C([O-])=O)O2)=CC=C1.[Na+].[Na+]

>  <STRUCTURE_Parent_SMILES>
ClC1=CC([C@@H](O)CN[C@H](C)CC(C=C3)=CC2=C3OC(C(O)=O)(C(O)=O)O2)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/t11-,15+;;/m1../s1/fC20H18ClNO7.2Na/q-2;2m

>  <STRUCTURE_InChIKey>
FUZBPOHHSBDTJQ-VEKYFYJCDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE2130;GSE2674;GSE2131

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2130;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2674;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2131

$$$$

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M  END
>  <DSSTox_RID>
55405

>  <DSSTox_CID>
20621

>  <DSSTox_Generic_SID>
40621

>  <DSSTox_FileID>
201_GEOGSE_v1a

>  <STRUCTURE_Formula>
C34H50O12

>  <STRUCTURE_MolecularWeight>
650.7536

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thapsigargin (TG)

>  <TestSubstance_CASRN>
67526-95-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methylpent-3-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

>  <STRUCTURE_SMILES>
O[C@@]2([C@](O)3C)[C@@H](OC3=O)C1=C[C@H](OC(C\C(C)=C/C)=O)[C@@H](OC(CCCCCCC)=O)[C@@]([H])1[C@](OC(C)=O)(C)C[C@@H]2OC(CCC)=O

>  <STRUCTURE_Parent_SMILES>
O[C@@]2([C@](O)3C)[C@@H](OC3=O)C1=C[C@H](OC(C\C(C)=C/C)=O)[C@@H](OC(CCCCCCC)=O)[C@@]([H])1[C@](OC(C)=O)(C)C[C@@H]2OC(CCC)=O

>  <STRUCTURE_InChI>
InChI=1/C34H50O12/c1-8-11-12-13-14-16-26(37)44-29-23(42-27(38)17-20(4)10-3)18-22-28(29)32(6,46-21(5)35)19-24(43-25(36)15-9-2)34(41)30(22)45-31(39)33(34,7)40/h10,18,23-24,28-30,40-41H,8-9,11-17,19H2,1-7H3/b20-10-/t23-,24-,28+,29+,30-,32-,33+,34+/m0/s1

>  <STRUCTURE_InChIKey>
PZFYWFWRXNLJEP-LKQWZXAZBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2883

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2883

$$$$

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1158    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3952    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55406

>  <DSSTox_CID>
1178

>  <DSSTox_Generic_SID>
21178

>  <DSSTox_FileID>
202_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClK

>  <STRUCTURE_MolecularWeight>
74.5513

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
potassium chloride (K+)

>  <TestSubstance_CASRN>
7447-40-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
potassium chloride

>  <STRUCTURE_SMILES>
.[K+].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m

>  <STRUCTURE_InChIKey>
WCUXLLCKKVVCTQ-UHVCZDMOCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2883;GSE10808;GSE4551;GSE4515

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2883;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10808;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4551;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4515

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55407

>  <DSSTox_Generic_SID>
40543

>  <DSSTox_FileID>
203_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
lymphotox beta

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1474

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55408

>  <DSSTox_Generic_SID>
40634

>  <DSSTox_FileID>
204_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Tumor necrosis factor a (TNF-alpha)

>  <TestSubstance_CASRN>
308079-78-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1474;GSE440;GSE9036;GSE6317;GSE5760;GSE569;GSE4524;GSE2861;GSE766;GSE11115;GSE401;GSE2489;GSE516;GSE2624;GSE6423;GSE2504;GSE5354;GSE11115

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9036;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6317;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5760;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4524;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE766;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE401;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2489;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE516;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2624;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6423;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2504;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5354;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115

$$$$

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M  END
>  <DSSTox_RID>
55409

>  <DSSTox_CID>
2370

>  <DSSTox_Generic_SID>
22370

>  <DSSTox_FileID>
205_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H30O2

>  <STRUCTURE_MolecularWeight>
314.4617

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Progesterone

>  <TestSubstance_CASRN>
57-83-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
pregn-4-ene-3,20-dione

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)C)[H])C

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)C)[H])C

>  <STRUCTURE_InChI>
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

>  <STRUCTURE_InChIKey>
RJKFOVLPORLFTN-LEKSSAKUBC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE2970;GSE5783;GSE7184;GSE8238;GSE8858;GSE5483

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5783;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8238;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5483

$$$$

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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55410

>  <DSSTox_CID>
2371

>  <DSSTox_Generic_SID>
22371

>  <DSSTox_FileID>
206_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H28O2

>  <STRUCTURE_MolecularWeight>
288.4244

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Testosterone

>  <TestSubstance_CASRN>
58-22-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; same 2D structure alpha form [481-30-1]

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-hydroxyandrost-4-en-3-one

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C

>  <STRUCTURE_InChI>
InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
MUMGGOZAMZWBJJ-DYKIIFRCBC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE2970;GSE5106;GSE438;GSE2225;GSE1582;GSE5776;GSE4782

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5106;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1582;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5776;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4782

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55411

>  <DSSTox_CID>
292

>  <DSSTox_Generic_SID>
20292

>  <DSSTox_FileID>
207_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H3ClO

>  <STRUCTURE_MolecularWeight>
78.4976

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
chloroacetaldehyde (CAA)

>  <TestSubstance_CASRN>
107-20-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloroacetaldehyde

>  <STRUCTURE_SMILES>
O=CCCl

>  <STRUCTURE_Parent_SMILES>
O=CCCl

>  <STRUCTURE_InChI>
InChI=1/C2H3ClO/c3-1-2-4/h2H,1H2

>  <STRUCTURE_InChIKey>
QSKPIOLLBIHNAC-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE4956;GSE9191

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4956;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9191

$$$$

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55412

>  <DSSTox_CID>
20613

>  <DSSTox_Generic_SID>
40613

>  <DSSTox_FileID>
208_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H16N4O7S

>  <STRUCTURE_MolecularWeight>
336.3216

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nitrosoglutathione (GSNO)

>  <TestSubstance_CASRN>
57564-91-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
g-glutamyl-S-nitrosocysteinylglycine

>  <STRUCTURE_SMILES>
O=C(NCC(O)=O)C(CSN=O)NC(CCC(N)C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(NCC(O)=O)C(CSN=O)NC(CCC(N)C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/f/h12-13,16,19H

>  <STRUCTURE_InChIKey>
HYHSBSXUHZOYLX-NXZGUNLRCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE7048;GSE5396;GSE1642;GSE5438;GSE5397

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7048;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5396;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5397

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55413

>  <DSSTox_CID>
932

>  <DSSTox_Generic_SID>
20932

>  <DSSTox_FileID>
209_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5NO2

>  <STRUCTURE_MolecularWeight>
123.1094

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nicotinic acid (NA)

>  <TestSubstance_CASRN>
59-67-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pyridine-3-carboxylic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
PVNIIMVLHYAWGP-FZOZFQFYCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE6582;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6582;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    6.9185   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750   -2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750   -3.9983    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 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55414

>  <DSSTox_CID>
241

>  <DSSTox_Generic_SID>
20241

>  <DSSTox_FileID>
210_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H27NO3

>  <STRUCTURE_MolecularWeight>
305.4119

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Capsaicin

>  <TestSubstance_CASRN>
404-86-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide

>  <STRUCTURE_SMILES>
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC

>  <STRUCTURE_InChI>
InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H

>  <STRUCTURE_InChIKey>
YKPUWZUDDOIDPM-ZDGHGLDFDE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE9360

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9360

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3300   -2.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55415

>  <DSSTox_CID>
250

>  <DSSTox_Generic_SID>
20250

>  <DSSTox_FileID>
211_GEOGSE_v1a

>  <STRUCTURE_Formula>
CCl4

>  <STRUCTURE_MolecularWeight>
153.8227

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbon Tetrachloride (CT)

>  <TestSubstance_CASRN>
56-23-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tetrachloromethane

>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/CCl4/c2-1(3,4)5

>  <STRUCTURE_InChIKey>
VZGDMQKNWNREIO-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE4874;GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4874;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 18 19  0  0  1  0  0  0  0  0999 V2000
    3.4660   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -3.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -3.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -1.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -2.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1399   -2.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -1.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1276   -2.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1276   -3.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
M  END
>  <DSSTox_RID>
55416

>  <DSSTox_CID>
20394

>  <DSSTox_Generic_SID>
40394

>  <DSSTox_FileID>
212_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H16N6O2

>  <STRUCTURE_MolecularWeight>
240.2623

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-aminotetrahydrobiopterin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

>  <STRUCTURE_SMILES>
NC1=C2C(NC[C@@]([C@@H](O)[C@@H](O)C)([H])N2)=NC(N)=N1

>  <STRUCTURE_Parent_SMILES>
NC1=C2C(NC[C@@]([C@@H](O)[C@@H](O)C)([H])N2)=NC(N)=N1

>  <STRUCTURE_InChI>
InChI=1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1/f/h12H,10-11H2

>  <STRUCTURE_InChIKey>
NDSDGUULXHNXGA-HHSKWMPADB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1809

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809

$$$$

 18 19  0  0  1  0  0  0  0  0999 V2000
    3.4536   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6048   -3.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -1.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0584   -1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2096   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
M  END
>  <DSSTox_RID>
55417

>  <DSSTox_CID>
21138

>  <DSSTox_Generic_SID>
41138

>  <DSSTox_FileID>
213_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H15N5O3

>  <STRUCTURE_MolecularWeight>
241.2471

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
tetrahydrobiopterin

>  <TestSubstance_CASRN>
17528-72-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one

>  <STRUCTURE_SMILES>
NC1=NC(C(N[C@@]2([H])[C@@H](O)[C@@H](O)C)=C(NC2)N1)=O

>  <STRUCTURE_Parent_SMILES>
NC1=NC(C(N[C@@]2([H])[C@@H](O)[C@@H](O)C)=C(NC2)N1)=O

>  <STRUCTURE_InChI>
InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,13H,10H2

>  <STRUCTURE_InChIKey>
FNKQXYHWGSIFBK-RLQXXLSSDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1809

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809

$$$$

 13 12  0  0  1  0  0  0  0  0999 V2000
    0.0000   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -1.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809   -1.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2339   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235   -3.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913   -0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
55418

>  <DSSTox_CID>
21071

>  <DSSTox_Generic_SID>
41071

>  <DSSTox_FileID>
214_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H17N3O2

>  <STRUCTURE_MolecularWeight>
187.2395

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-(iminoethyl)-L-lysine (L-NIL)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N6-ethanimidoyl-L-lysine

>  <STRUCTURE_SMILES>
N=C(NCCCC[C@H](N)C(O)=O)C

>  <STRUCTURE_Parent_SMILES>
N=C(NCCCC[C@H](N)C(O)=O)C

>  <STRUCTURE_InChI>
InChI=1/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1/f/h9,11-12H

>  <STRUCTURE_InChIKey>
ONYFNWIHJBLQKE-JUAFVYFJDM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1809

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809

$$$$

 11 10  0  0  1  0  0  0  0  0999 V2000
    1.0601   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -1.4338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0601   -2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -1.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2744   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -2.8677    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
M  END
>  <DSSTox_RID>
55419

>  <DSSTox_CID>
3208

>  <DSSTox_Generic_SID>
23208

>  <DSSTox_FileID>
215_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H15NO3

>  <STRUCTURE_MolecularWeight>
161.1989

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
L-carnitine

>  <TestSubstance_CASRN>
541-15-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; stereochem; zwitterion

>  <STRUCTURE_ChemicalName_IUPAC>
(3R)-3-hydroxy-4-(trimethylammonio)butanoate

>  <STRUCTURE_SMILES>
C[N+](C)(C)C[C@H](O)CC([O-])=O

>  <STRUCTURE_Parent_SMILES>
C[N+](C)(C)C[C@H](O)CC([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

>  <STRUCTURE_InChIKey>
PHIQHXFUZVPYII-ZCFIWIBFBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE10676

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10676

$$$$

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M  END
>  <DSSTox_RID>
55420

>  <DSSTox_CID>
21147

>  <DSSTox_Generic_SID>
41147

>  <DSSTox_FileID>
216_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H15N2O15P3

>  <STRUCTURE_MolecularWeight>
484.1411

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Uridine 5'-Triphosphate (UTP)

>  <TestSubstance_CASRN>
63-39-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
uridine 5'-(tetrahydrogen triphosphate)

>  <STRUCTURE_SMILES>
O=P(OP(O)(O)=O)(O)OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N(C=C2)C(NC2=O)=O)(O)=O

>  <STRUCTURE_Parent_SMILES>
O=P(OP(O)(O)=O)(O)OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N(C=C2)C(NC2=O)=O)(O)=O

>  <STRUCTURE_InChI>
InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H

>  <STRUCTURE_InChIKey>
PGAVKCOVUIYSFO-SJPHOBGWDO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3005;GSE5168

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3005;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5168

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55421

>  <DSSTox_CID>
5438

>  <DSSTox_Generic_SID>
25438

>  <DSSTox_FileID>
217_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH4N2O2

>  <STRUCTURE_MolecularWeight>
76.0547

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hydroxyurea (HU)

>  <TestSubstance_CASRN>
127-07-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-hydroxyurea

>  <STRUCTURE_SMILES>
C(N)(=O)NO

>  <STRUCTURE_Parent_SMILES>
C(N)(=O)NO

>  <STRUCTURE_InChI>
InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2

>  <STRUCTURE_InChIKey>
VSNHCAURESNICA-DTXNPOPMCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1914;GSE1941;GSE1915;GSE1942;GSE1943;GSE4284;GSE4280;GSE4283;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1914;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1915;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1942;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1943;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4284;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4280;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4283;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55422

>  <DSSTox_CID>
11800

>  <DSSTox_Generic_SID>
31800

>  <DSSTox_FileID>
218_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H11N3O3S

>  <STRUCTURE_MolecularWeight>
301.3204

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nocodazole

>  <TestSubstance_CASRN>
31430-18-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate

>  <STRUCTURE_SMILES>
O=C(OC)NC1=NC(C=C(C=C3)C(C2=CC=CS2)=O)=C3N1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)NC1=NC(C=C(C=C3)C(C2=CC=CS2)=O)=C3N1

>  <STRUCTURE_InChI>
InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h15,17H

>  <STRUCTURE_InChIKey>
KYRVNWMVYQXFEU-KJQBJTEXCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7173

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7173

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55423

>  <DSSTox_Generic_SID>
37654

>  <DSSTox_FileID>
219_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Endothelin-1 (Et1)

>  <TestSubstance_CASRN>
123626-67-5

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4695;GSE1081;GSE981

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4695;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1081;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE981

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55424

>  <DSSTox_Generic_SID>
40827

>  <DSSTox_FileID>
220_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Calprotectin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9828

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9828

$$$$

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M  END
>  <DSSTox_RID>
55425

>  <DSSTox_CID>
2474

>  <DSSTox_Generic_SID>
22474

>  <DSSTox_FileID>
221_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H30O4

>  <STRUCTURE_MolecularWeight>
346.4605

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Corticosterone (CORT)

>  <TestSubstance_CASRN>
50-22-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C

>  <STRUCTURE_InChI>
InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

>  <STRUCTURE_InChIKey>
OMFXVFTZEKFJBZ-HJTSIMOOBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5067;GSE9797

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5067;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9797

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.2984   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -2.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -4.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3281    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  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  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
M  END
>  <DSSTox_RID>
55426

>  <DSSTox_CID>
6368

>  <DSSTox_Generic_SID>
26368

>  <DSSTox_FileID>
222_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H6O3

>  <STRUCTURE_MolecularWeight>
138.1207

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
salicylic acid (SA)

>  <TestSubstance_CASRN>
69-72-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
salicylic acid

>  <STRUCTURE_SMILES>
O=C(O)C(C=CC=C1)=C1O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C=CC=C1)=C1O

>  <STRUCTURE_InChI>
InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
YGSDEFSMJLZEOE-BGGKNDAXCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5512;GSE8208;GSE3984;GSE5756;GSE7495;GSE9695

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3984;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5756;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9695

$$$$

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.5429   -3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -2.1041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5414   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -4.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -1.9683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4223   -0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55427

>  <DSSTox_CID>
16731

>  <DSSTox_Generic_SID>
36731

>  <DSSTox_FileID>
223_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H20O3

>  <STRUCTURE_MolecularWeight>
224.2961

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl Jasmonate

>  <TestSubstance_CASRN>
1211-29-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of (1R,S); (2R,S)stereoisomers; structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate

>  <STRUCTURE_SMILES>
O=C(OC)CC(CCC1=O)C1C\C=C/CC

>  <STRUCTURE_Parent_SMILES>
O=C(OC)CC(CCC1=O)C1C\C=C/CC

>  <STRUCTURE_InChI>
InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-

>  <STRUCTURE_InChIKey>
GEWDNTWNSAZUDX-PLNGDYQABD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5512;GSE8208;GSE1546;GSE4969;GSE4733

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1546;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4969;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4733

$$$$

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1290   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -3.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -1.3475    0.0000 N   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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55428

>  <DSSTox_CID>
19577

>  <DSSTox_Generic_SID>
39577

>  <DSSTox_FileID>
224_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7NO2

>  <STRUCTURE_MolecularWeight>
101.1039

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aminocyclopropane Carboxylic Acid

>  <TestSubstance_CASRN>
22059-21-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-aminocyclopropanecarboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)C1(N)CC1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1(N)CC1

>  <STRUCTURE_InChI>
InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
PAJPWUMXBYXFCZ-BRMMOCHJCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5512

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512

$$$$

 15 15  0  0  1  0  0  0  0  0999 V2000
    3.9908   -2.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3267   -3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3267   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9924   -1.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3283   -2.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3191   -2.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -4.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -4.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -3.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -5.7559    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  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6 10  1  6  0  0  0
  8 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55429

>  <DSSTox_CID>
17641

>  <DSSTox_Generic_SID>
37641

>  <DSSTox_FileID>
225_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H15NO6

>  <STRUCTURE_MolecularWeight>
221.2078

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
monomer of polymer

>  <TestSubstance_ChemicalName>
Chitin

>  <TestSubstance_CASRN>
1398-61-4

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
beta-1-4 linkages; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-acetamido-2-deoxy-beta-D-glucopyranose

>  <STRUCTURE_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_InChI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H

>  <STRUCTURE_InChIKey>
OVRNDRQMDRJTHS-HEEJIFACDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3273

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3273

$$$$

 57 60  0  0  0  0  0  0  0  0999 V2000
   14.5280    2.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5277    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7403    2.8026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7403    4.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9526    4.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283    4.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5283    6.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.2095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    2.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1041    6.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4840    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    7.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    6.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0084    4.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2653   10.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   11.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   12.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C8H15NO6

>  <STRUCTURE_MolecularWeight>
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>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
monomer of polymer

>  <TestSubstance_ChemicalName>
chito-tetramers

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
4 beta-D-N-acetylglucosamines with 1->4 linkages; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-acetamido-2-deoxy-beta-D-glucopyranose

>  <STRUCTURE_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_InChI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H

>  <STRUCTURE_InChIKey>
OVRNDRQMDRJTHS-HEEJIFACDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2538

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538

$$$$

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M  END
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55431

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17641

>  <DSSTox_Generic_SID>
41158

>  <DSSTox_FileID>
227_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H15NO6

>  <STRUCTURE_MolecularWeight>
221.2078

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <TestSubstance_ChemicalName>
hydrolyzed chitin

>  <TestSubstance_CASRN>
NOCAS

>  <ChemicalNote>
beta-D-N-acetylglucosamines with 1->4 linkages hydrolyzed to varying extents; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-acetamido-2-deoxy-beta-D-glucopyranose

>  <STRUCTURE_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C

>  <STRUCTURE_InChI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H

>  <STRUCTURE_InChIKey>
OVRNDRQMDRJTHS-HEEJIFACDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2538

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538

$$$$

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M  END
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55432

>  <DSSTox_CID>
2730

>  <DSSTox_Generic_SID>
22730

>  <DSSTox_FileID>
228_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H15ClN2O2

>  <STRUCTURE_MolecularWeight>
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>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbachol

>  <TestSubstance_CASRN>
51-83-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(aminocarbonyl)oxy]-N,N,N-trimethylethanaminium chloride

>  <STRUCTURE_SMILES>
NC(=O)OCC[N+](C)(C)C.[Cl-]

>  <STRUCTURE_Parent_SMILES>
NC(=O)OCC[N+](C)(C)C

>  <STRUCTURE_InChI>
InChI=1/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H/fC6H15N2O2.Cl/h7H2;1h/q+1;-1

>  <STRUCTURE_InChIKey>
AIXAANGOTKPUOY-MLFJRGSCCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4287

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4287

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55433

>  <DSSTox_Generic_SID>
41054

>  <DSSTox_FileID>
229_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Kinesin-5-inhibitor

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7969

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7969

$$$$

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M  END
>  <DSSTox_RID>
55434

>  <DSSTox_CID>
930

>  <DSSTox_Generic_SID>
20930

>  <DSSTox_FileID>
230_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H14N2

>  <STRUCTURE_MolecularWeight>
162.2316

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nicotine

>  <TestSubstance_CASRN>
54-11-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

>  <STRUCTURE_SMILES>
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1

>  <STRUCTURE_Parent_SMILES>
CN(CCC2)[C@@H]2[C@]1=CN=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

>  <STRUCTURE_InChIKey>
SNICXCGAKADSCV-JTQLQIEIBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11208;GSE6614;GSE11142;GSE5320;GSE11208;GSE11142

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6614;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11142;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5320;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11142

$$$$

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>  <DSSTox_RID>
55435

>  <DSSTox_CID>
21091

>  <DSSTox_Generic_SID>
41091

>  <DSSTox_FileID>
231_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H10N4

>  <STRUCTURE_MolecularWeight>
138.1704

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentylenetetrazol (PTZ)

>  <TestSubstance_CASRN>
54-95-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

>  <STRUCTURE_SMILES>
N12N=NN=C1CCCCC2

>  <STRUCTURE_Parent_SMILES>
N12N=NN=C1CCCCC2

>  <STRUCTURE_InChI>
InChI=1/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

>  <STRUCTURE_InChIKey>
CWRVKFFCRWGWCS-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7120;GSE7156;GSE10850;GSE10852

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7120;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7156;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10850;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10852

$$$$

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M  END
>  <DSSTox_RID>
55436

>  <DSSTox_CID>
21096

>  <DSSTox_Generic_SID>
41096

>  <DSSTox_FileID>
232_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H17ClN2O2

>  <STRUCTURE_MolecularWeight>
244.7179

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pilocarpine hydrochloride (PILO)

>  <TestSubstance_CASRN>
54-71-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [92-13-7]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one hydrochloride

>  <STRUCTURE_SMILES>
CN1C(C[C@@H]2[C@H](CC)C(OC2)=O)=CN=C1.Cl

>  <STRUCTURE_Parent_SMILES>
CN1C(C[C@@H]2[C@H](CC)C(OC2)=O)=CN=C1

>  <STRUCTURE_InChI>
InChI=1/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1

>  <STRUCTURE_InChIKey>
RNAICSBVACLLGM-GNAZCLTHBZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7787

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7787

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55437

>  <DSSTox_Generic_SID>
35038

>  <DSSTox_FileID>
233_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cigarette smoke (CS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7079;GSE7310;GSE1276;GSE4516;GSE10072;GSE2302;GSE6854;GSE10700;GSE10718

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7079;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7310;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1276;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4516;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2302;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6854;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10700;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10718

$$$$

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M  END
>  <DSSTox_RID>
55438

>  <DSSTox_CID>
17131

>  <DSSTox_Generic_SID>
37131

>  <DSSTox_FileID>
234_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H19N3O3S

>  <STRUCTURE_MolecularWeight>
357.4268

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rosiglitazone

>  <TestSubstance_CASRN>
122320-73-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/f/h20H

>  <STRUCTURE_InChIKey>
YASAKCUCGLMORW-UYBDAZJACF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1011;GSE5679;GSE5509;GSE8858;GSE5184;GSE1458;GSE7193;GSE7027;GSE7035;GSE4683;GSE11343;GSE9183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1011;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7035;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11343;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183

$$$$

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M  END
>  <DSSTox_RID>
55439

>  <DSSTox_CID>
3600

>  <DSSTox_Generic_SID>
23600

>  <DSSTox_FileID>
235_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H22N2O2

>  <STRUCTURE_MolecularWeight>
334.4116

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Strychnine (STR)

>  <TestSubstance_CASRN>
57-24-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
strychnidin-10-one

>  <STRUCTURE_SMILES>
[C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7

>  <STRUCTURE_Parent_SMILES>
[C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7

>  <STRUCTURE_InChI>
InChI=1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

>  <STRUCTURE_InChIKey>
QMGVPVSNSZLJIA-FVWCLLPLBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7786

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7786

$$$$

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M  END
>  <DSSTox_RID>
55440

>  <DSSTox_CID>
21137

>  <DSSTox_Generic_SID>
41137

>  <DSSTox_FileID>
236_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H20ClN

>  <STRUCTURE_MolecularWeight>
165.7041

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetraethylammonium Chloride

>  <TestSubstance_CASRN>
56-34-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
N,N,N-triethylethanaminium chloride

>  <STRUCTURE_SMILES>
CC[N+](CC)(CC)CC.[Cl-]

>  <STRUCTURE_Parent_SMILES>
CC[N+](CC)(CC)CC

>  <STRUCTURE_InChI>
InChI=1/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1/fC8H20N.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
YMBCJWGVCUEGHA-YNKAASQQCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE7783

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7783

$$$$

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M  END
>  <DSSTox_RID>
55441

>  <DSSTox_CID>
4882

>  <DSSTox_Generic_SID>
24882

>  <DSSTox_FileID>
237_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H23NO4

>  <STRUCTURE_MolecularWeight>
281.3474

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cycloheximide

>  <TestSubstance_CASRN>
66-81-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione

>  <STRUCTURE_SMILES>
C[C@H]1C[C@H](C)C([C@@]([C@H](O)CC(CC(N2)=O)CC2=O)([H])C1)=O

>  <STRUCTURE_Parent_SMILES>
C[C@H]1C[C@H](C)C([C@@]([C@H](O)CC(CC(N2)=O)CC2=O)([H])C1)=O

>  <STRUCTURE_InChI>
InChI=1/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1/f/h16H

>  <STRUCTURE_InChIKey>
YPHMISFOHDHNIV-RFQUBMFVDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE3543;GSE9458;GSE3060;GSE8858;GSE56

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3543;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE56

$$$$

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M  END
>  <DSSTox_RID>
55442

>  <DSSTox_CID>
331

>  <DSSTox_Generic_SID>
20331

>  <DSSTox_FileID>
238_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H14Cl2O3

>  <STRUCTURE_MolecularWeight>
289.1545

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ciprofibrate

>  <TestSubstance_CASRN>
52214-84-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-{[4-(2,2-dichlorocyclopropyl)phenyl]oxy}-2-methylpropanoic acid

>  <STRUCTURE_SMILES>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl

>  <STRUCTURE_Parent_SMILES>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl

>  <STRUCTURE_InChI>
InChI=1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/f/h16H

>  <STRUCTURE_InChIKey>
KPSRODZRAIWAKH-WYUMXYHSCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2853;GSE335

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2853;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE335

$$$$

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M  END
>  <DSSTox_RID>
55443

>  <DSSTox_CID>
44

>  <DSSTox_Generic_SID>
20044

>  <DSSTox_FileID>
239_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H6O

>  <STRUCTURE_MolecularWeight>
58.0791

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Allyl alcohol

>  <TestSubstance_CASRN>
107-18-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
prop-2-en-1-ol

>  <STRUCTURE_SMILES>
C=CCO

>  <STRUCTURE_Parent_SMILES>
C=CCO

>  <STRUCTURE_InChI>
InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2

>  <STRUCTURE_InChIKey>
XXROGKLTLUQVRX-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55444

>  <DSSTox_CID>
9868

>  <DSSTox_Generic_SID>
29868

>  <DSSTox_FileID>
240_GEOGSE_v1a

>  <STRUCTURE_Formula>
C33H35FN2O5

>  <STRUCTURE_MolecularWeight>
558.6398

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Atorvastatin

>  <TestSubstance_CASRN>
134523-00-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

>  <STRUCTURE_SMILES>
O[C@@H](C[C@@H](O)CC(O)=O)CCN1C(C(C)C)=C(C(NC4=CC=CC=C4)=O)C(C3=CC=CC=C3)=C1C2=CC=C(F)C=C2

>  <STRUCTURE_Parent_SMILES>
O[C@@H](C[C@@H](O)CC(O)=O)CCN1C(C(C)C)=C(C(NC4=CC=CC=C4)=O)C(C3=CC=CC=C3)=C1C2=CC=C(F)C=C2

>  <STRUCTURE_InChI>
InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1/f/h35,39H

>  <STRUCTURE_InChIKey>
XUKUURHRXDUEBC-WPPSOWBEDM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2187;GSE2450;GSE8686;GSE8858;GSE11393

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2450;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11393

$$$$

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M  END
>  <DSSTox_RID>
55445

>  <DSSTox_CID>
9869

>  <DSSTox_Generic_SID>
29869

>  <DSSTox_FileID>
241_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H20ClNO4

>  <STRUCTURE_MolecularWeight>
361.8194

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bezafibrate

>  <TestSubstance_CASRN>
41859-67-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-{2-[(4-chlorobenzoyl)amino]ethyl}phenoxy)-2-methylpropanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C(C)(C)OC1=CC=C(CCNC(C(C=C2)=CC=C2Cl)=O)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C)(C)OC1=CC=C(CCNC(C(C=C2)=CC=C2Cl)=O)C=C1

>  <STRUCTURE_InChI>
InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H

>  <STRUCTURE_InChIKey>
IIBYAHWJQTYFKB-NPQUBYNZCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE10417

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10417

$$$$

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M  END
>  <DSSTox_RID>
55446

>  <DSSTox_CID>
336

>  <DSSTox_Generic_SID>
20336

>  <DSSTox_FileID>
242_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H15ClO3

>  <STRUCTURE_MolecularWeight>
242.6987

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clofibrate

>  <TestSubstance_CASRN>
637-07-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
KNHUKKLJHYUCFP-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2187;GSE4111;GSE95;GSE8858;GSE7837;GSE2303

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303

$$$$

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M  END
>  <DSSTox_RID>
55447

>  <DSSTox_CID>
9871

>  <DSSTox_Generic_SID>
29871

>  <DSSTox_FileID>
243_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H17ClN2

>  <STRUCTURE_MolecularWeight>
344.8368

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clotrimazole

>  <TestSubstance_CASRN>
23593-75-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole

>  <STRUCTURE_SMILES>
ClC4=C(C=CC=C4)C(N2C=CN=C2)(C3=CC=CC=C3)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC4=C(C=CC=C4)C(N2C=CN=C2)(C3=CC=CC=C3)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

>  <STRUCTURE_InChIKey>
VNFPBHJOKIVQEB-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
55448

>  <DSSTox_CID>
9872

>  <DSSTox_Generic_SID>
29872

>  <DSSTox_FileID>
244_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H15Cl3N2O

>  <STRUCTURE_MolecularWeight>
381.6835

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Econazole

>  <TestSubstance_CASRN>
27220-47-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

>  <STRUCTURE_SMILES>
ClC(C=C(Cl)C=C2)=C2C(OCC3=CC=C(C=C3)Cl)CN1C=NC=C1

>  <STRUCTURE_Parent_SMILES>
ClC(C=C(Cl)C=C2)=C2C(OCC3=CC=C(C=C3)Cl)CN1C=NC=C1

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

>  <STRUCTURE_InChIKey>
LEZWWPYKPKIXLL-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    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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M  END
>  <DSSTox_RID>
55449

>  <DSSTox_CID>
584

>  <DSSTox_Generic_SID>
20584

>  <DSSTox_FileID>
245_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6O

>  <STRUCTURE_MolecularWeight>
46.0684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethanol (EtOH)

>  <TestSubstance_CASRN>
64-17-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethanol

>  <STRUCTURE_SMILES>
CCO

>  <STRUCTURE_Parent_SMILES>
CCO

>  <STRUCTURE_InChI>
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

>  <STRUCTURE_InChIKey>
LFQSCWFLJHTTHZ-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE1072;GSE2718;GSE3727;GSE3033;GSE2224;GSE5200;GSE5152;GSE5186;GSE9253;GSE1997;GSE3114;GSE3071;GSE8858;GSE9381;GSE4520;GSE4917

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3727;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3033;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5152;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5186;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9253;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1997;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3114;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9381;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4520;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4917

$$$$

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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55450

>  <DSSTox_CID>
9874

>  <DSSTox_Generic_SID>
29874

>  <DSSTox_FileID>
246_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H21ClO4

>  <STRUCTURE_MolecularWeight>
360.8313

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenofibrate

>  <TestSubstance_CASRN>
49562-28-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

>  <STRUCTURE_SMILES>
O=C(OC(C)C)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O

>  <STRUCTURE_Parent_SMILES>
O=C(OC(C)C)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

>  <STRUCTURE_InChIKey>
YMTINGFKWWXKFG-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE6652

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6652

$$$$

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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
55451

>  <DSSTox_CID>
627

>  <DSSTox_Generic_SID>
20627

>  <DSSTox_FileID>
247_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H12F2N6O

>  <STRUCTURE_MolecularWeight>
306.2708

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
fluconazole

>  <TestSubstance_CASRN>
86386-73-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol

>  <STRUCTURE_SMILES>
N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O

>  <STRUCTURE_Parent_SMILES>
N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O

>  <STRUCTURE_InChI>
InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

>  <STRUCTURE_InChIKey>
RFHAOTPXVQNOHP-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE12055

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12055

$$$$

 30 32  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55452

>  <DSSTox_CID>
636

>  <DSSTox_Generic_SID>
20636

>  <DSSTox_FileID>
248_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H26FNO4

>  <STRUCTURE_MolecularWeight>
411.4659

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluvastatin

>  <TestSubstance_CASRN>
93957-54-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

>  <STRUCTURE_SMILES>
O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O

>  <STRUCTURE_Parent_SMILES>
O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O

>  <STRUCTURE_InChI>
InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1/f/h29H

>  <STRUCTURE_InChIKey>
FJLGEFLZQAZZCD-JJYPFDQXDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55453

>  <DSSTox_CID>
652

>  <DSSTox_Generic_SID>
20652

>  <DSSTox_FileID>
249_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H22O3

>  <STRUCTURE_MolecularWeight>
250.3334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Genfibrozil

>  <TestSubstance_CASRN>
25812-30-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid

>  <STRUCTURE_SMILES>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C

>  <STRUCTURE_Parent_SMILES>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C

>  <STRUCTURE_InChI>
InChI=1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H

>  <STRUCTURE_InChIKey>
HEMJJKBWTPKOJG-WYUMXYHSCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE95;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 49 55  0  0  1  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 38  1  6  0  0  0
 29 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  2  0  0  0  0
M  END
>  <DSSTox_RID>
55454

>  <DSSTox_CID>
3180

>  <DSSTox_Generic_SID>
23180

>  <DSSTox_FileID>
250_GEOGSE_v1a

>  <STRUCTURE_Formula>
C35H38Cl2N8O4

>  <STRUCTURE_MolecularWeight>
705.6334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Intraconazole

>  <TestSubstance_CASRN>
84625-61-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-(4-{4-[4-({[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}oxy)phenyl]piperazin-1-yl}phenyl)-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

>  <STRUCTURE_SMILES>
N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7

>  <STRUCTURE_Parent_SMILES>
N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7

>  <STRUCTURE_InChI>
InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

>  <STRUCTURE_InChIKey>
VHVPQPYKVGDNFY-ZPGVKDDIBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 37 41  0  0  1  0  0  0  0  0999 V2000
   14.1114   -4.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6936   -5.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0668   -3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -5.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5359   -6.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -2.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 34  2  0  0  0  0
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 27 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 29 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
55455

>  <DSSTox_CID>
9879

>  <DSSTox_Generic_SID>
29879

>  <DSSTox_FileID>
251_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H28Cl2N4O4

>  <STRUCTURE_MolecularWeight>
531.4309

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ketoconazole

>  <TestSubstance_CASRN>
65277-42-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

>  <STRUCTURE_SMILES>
O=C(C)N(CC4)CCN4C(C=C5)=CC=C5OC[C@]2([H])O[C@@](OC2)(CN3C=NC=C3)[C@@]1=CC=C(Cl)C=C1Cl

>  <STRUCTURE_Parent_SMILES>
O=C(C)N(CC4)CCN4C(C=C5)=CC=C5OC[C@]2([H])O[C@@](OC2)(CN3C=NC=C3)[C@@]1=CC=C(Cl)C=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1

>  <STRUCTURE_InChIKey>
XMAYWYJOQHXEEK-OZXSUGGEBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE5014;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 30 32  0  0  1  0  0  0  0  0999 V2000
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M  END
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55456

>  <DSSTox_CID>
784

>  <DSSTox_Generic_SID>
20784

>  <DSSTox_FileID>
252_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H36O5

>  <STRUCTURE_MolecularWeight>
404.5396

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lovastatin

>  <TestSubstance_CASRN>
75330-75-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

>  <STRUCTURE_SMILES>
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23

>  <STRUCTURE_Parent_SMILES>
C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23

>  <STRUCTURE_InChI>
InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <STRUCTURE_InChIKey>
PCZOHLXUXFIOCF-BXMDZJJMBQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE6652

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6652

$$$$

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M  END
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55457

>  <DSSTox_CID>
3319

>  <DSSTox_Generic_SID>
23319

>  <DSSTox_FileID>
253_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H14Cl4N2O

>  <STRUCTURE_MolecularWeight>
416.1286

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Miconazole

>  <TestSubstance_CASRN>
22916-47-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole

>  <STRUCTURE_SMILES>
C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl

>  <STRUCTURE_Parent_SMILES>
C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl

>  <STRUCTURE_InChI>
InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

>  <STRUCTURE_InChIKey>
BYBLEWFAAKGYCD-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55458

>  <DSSTox_CID>
515

>  <DSSTox_Generic_SID>
20515

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C3H7NO

>  <STRUCTURE_MolecularWeight>
73.0938

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N,N-Dimethylformamide (DMF)

>  <TestSubstance_CASRN>
68-12-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-dimethylformamide

>  <STRUCTURE_SMILES>
CN(C=O)C

>  <STRUCTURE_Parent_SMILES>
CN(C=O)C

>  <STRUCTURE_InChI>
InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3

>  <STRUCTURE_InChIKey>
ZMXDDKWLCZADIW-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2187;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55459

>  <DSSTox_CID>
1028

>  <DSSTox_Generic_SID>
21028

>  <DSSTox_FileID>
255_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H10N2O

>  <STRUCTURE_MolecularWeight>
102.135

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-Nitrosodiethylamine

>  <TestSubstance_CASRN>
55-18-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-ethyl-N-nitrosoethanamine

>  <STRUCTURE_SMILES>
CCN(CC)N=O

>  <STRUCTURE_Parent_SMILES>
CCN(CC)N=O

>  <STRUCTURE_InChI>
InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
WBNQDOYYEUMPFS-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2187;GSE8858;GSE8858;GSE8747

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8747

$$$$

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M  END
>  <DSSTox_RID>
55460

>  <DSSTox_CID>
2808

>  <DSSTox_Generic_SID>
22808

>  <DSSTox_FileID>
256_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H19ClN2S

>  <STRUCTURE_MolecularWeight>
318.8642

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
chloropromazine

>  <TestSubstance_CASRN>
50-53-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine

>  <STRUCTURE_SMILES>
C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3

>  <STRUCTURE_Parent_SMILES>
C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3

>  <STRUCTURE_InChI>
InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

>  <STRUCTURE_InChIKey>
ZPEIMTDSQAKGNT-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1501;GSE8858;GSE8858;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
55461

>  <DSSTox_CID>
3388

>  <DSSTox_Generic_SID>
23388

>  <DSSTox_FileID>
257_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H20N4S

>  <STRUCTURE_MolecularWeight>
312.4325

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Olanzapine

>  <TestSubstance_CASRN>
132539-06-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

>  <STRUCTURE_SMILES>
C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4

>  <STRUCTURE_Parent_SMILES>
C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

>  <STRUCTURE_InChIKey>
KVWDHTXUZHCGIO-UHFFFAOYAQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1501

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501

$$$$

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M  END
>  <DSSTox_RID>
55462

>  <DSSTox_CID>
3546

>  <DSSTox_Generic_SID>
23546

>  <DSSTox_FileID>
258_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H25N3O2S

>  <STRUCTURE_MolecularWeight>
383.5071

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quetiapine

>  <TestSubstance_CASRN>
111974-69-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol

>  <STRUCTURE_SMILES>
S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4

>  <STRUCTURE_Parent_SMILES>
S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

>  <STRUCTURE_InChIKey>
URKOMYMAXPYINW-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1501

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501

$$$$

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M  END
>  <DSSTox_RID>
55463

>  <DSSTox_CID>
3656

>  <DSSTox_Generic_SID>
23656

>  <DSSTox_FileID>
259_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H26N2S2

>  <STRUCTURE_MolecularWeight>
370.5745

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thioridazine

>  <TestSubstance_CASRN>
50-52-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine

>  <STRUCTURE_SMILES>
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4

>  <STRUCTURE_Parent_SMILES>
C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4

>  <STRUCTURE_InChI>
InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

>  <STRUCTURE_InChIKey>
KLBQZWRITKRQQV-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1501;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
55464

>  <DSSTox_CID>
2833

>  <DSSTox_Generic_SID>
22833

>  <DSSTox_FileID>
260_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H18Cl2N2O

>  <STRUCTURE_MolecularWeight>
277.1901

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clenbuterol

>  <TestSubstance_CASRN>
37148-27-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <STRUCTURE_InChIKey>
STJMRWALKKWQGH-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4490;GSE8093

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8093

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55465

>  <DSSTox_Generic_SID>
37666

>  <DSSTox_FileID>
261_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
L-asparaginase

>  <TestSubstance_CASRN>
9015-68-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4071;GSE4397;GSE4072

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4397;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4072

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1518   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.9950    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
M  END
>  <DSSTox_RID>
55466

>  <DSSTox_CID>
17694

>  <DSSTox_Generic_SID>
37694

>  <DSSTox_FileID>
262_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H3O2

>  <STRUCTURE_MolecularWeight>
59.0446

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetate

>  <TestSubstance_CASRN>
71-50-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
acetate

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

>  <STRUCTURE_Parent_SMILES>
O=C(C)[O-]

>  <STRUCTURE_InChI>
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1

>  <STRUCTURE_InChIKey>
QTBSBXVTEAMEQO-KSORUIRRCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5009

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5009

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55467

>  <DSSTox_CID>
1740

>  <DSSTox_Generic_SID>
21740

>  <DSSTox_FileID>
263_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H10O

>  <STRUCTURE_MolecularWeight>
74.1216

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butanol

>  <TestSubstance_CASRN>
71-36-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butan-1-ol

>  <STRUCTURE_SMILES>
CCCCO

>  <STRUCTURE_Parent_SMILES>
CCCCO

>  <STRUCTURE_InChI>
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

>  <STRUCTURE_InChIKey>
LRHPLDYGYMQRHN-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5008

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5008

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55468

>  <DSSTox_CID>
20432

>  <DSSTox_Generic_SID>
40432

>  <DSSTox_FileID>
264_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7O2

>  <STRUCTURE_MolecularWeight>
87.0977

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butyrate

>  <TestSubstance_CASRN>
461-55-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
butanoate

>  <STRUCTURE_SMILES>
[O-]C(CCC)=O

>  <STRUCTURE_Parent_SMILES>
[O-]C(CCC)=O

>  <STRUCTURE_InChI>
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1

>  <STRUCTURE_InChIKey>
FERIUCNNQQJTOY-PAXZUDBGCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4992;GSE424

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4992;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE424

$$$$

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    3.3165    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55469

>  <DSSTox_CID>
2855

>  <DSSTox_Generic_SID>
22855

>  <DSSTox_FileID>
265_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H19ClN4

>  <STRUCTURE_MolecularWeight>
326.8233

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clozapine

>  <TestSubstance_CASRN>
5786-21-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

>  <STRUCTURE_SMILES>
C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4

>  <STRUCTURE_Parent_SMILES>
C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

>  <STRUCTURE_InChIKey>
QZUDBNBUXVUHMW-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6512;GSE6511;GSE6467

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6511;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6467

$$$$

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55470

>  <DSSTox_CID>
14150

>  <DSSTox_Generic_SID>
34150

>  <DSSTox_FileID>
266_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H23ClFNO2

>  <STRUCTURE_MolecularWeight>
375.8642

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Haloperidol

>  <TestSubstance_CASRN>
52-86-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

>  <STRUCTURE_SMILES>
OC2(CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C1=CC=C(Cl)C=C1

>  <STRUCTURE_Parent_SMILES>
OC2(CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C1=CC=C(Cl)C=C1

>  <STRUCTURE_InChI>
InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

>  <STRUCTURE_InChIKey>
LNEPOXFFQSENCJ-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6512;GSE6511;GSE6467

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6511;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6467

$$$$

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M  END
>  <DSSTox_RID>
55471

>  <DSSTox_CID>
18443

>  <DSSTox_Generic_SID>
38443

>  <DSSTox_FileID>
267_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H21NO4

>  <STRUCTURE_MolecularWeight>
303.3529

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cocaine

>  <TestSubstance_CASRN>
50-36-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate

>  <STRUCTURE_SMILES>
CN1[C@@H]2C[C@H](OC(C3=CC=CC=C3)=O)[C@H]([C@@](OC)=O)[C@@H]1CC2

>  <STRUCTURE_Parent_SMILES>
CN1[C@@H]2C[C@H](OC(C3=CC=CC=C3)=O)[C@H]([C@@](OC)=O)[C@@H]1CC2

>  <STRUCTURE_InChI>
InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1

>  <STRUCTURE_InChIKey>
ZPUCINDJVBIVPJ-PFSRBDOWBP

>  <Substance_modify_yyyymmdd>
20080815

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE340;GSE6628;GSE8948;GSE9134;GSE6651

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE340;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6628;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8948;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6651

$$$$

 57 57  0  0  1  0  0  0  0  0999 V2000
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   14.2099   -4.5757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.4758   -1.4486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9244   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0502   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4758    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5448   -4.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4520   -8.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
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 14 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  6  0  0  0
 23 36  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 37  1  1  0  0  0
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 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
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 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
M  END
>  <DSSTox_RID>
55472

>  <DSSTox_CID>
21074

>  <DSSTox_Generic_SID>
41074

>  <DSSTox_FileID>
268_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H52N6O25S3

>  <STRUCTURE_MolecularWeight>
908.8792

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 3H2SO4

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Neomycin trisulfate

>  <TestSubstance_CASRN>
1405-10-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1404-04-2]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-b-L-idopyranosyl)-b-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-a-D-glucopyranoside trisulfate (salt)

>  <STRUCTURE_SMILES>
N[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@H]4O)[C@@H]([C@H](C[C@H]4N)N)O[C@H]([C@@H]3N)O[C@@H]([C@H]([C@@H]3O)O)CN)O[C@@H]2CO)O)CN)O)O.O=S(O)(O)=O.O=S(O)(O)=O.O=S(O)(O)=O

>  <STRUCTURE_Parent_SMILES>
N[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@H]4O)[C@@H]([C@H](C[C@H]4N)N)O[C@H]([C@@H]3N)O[C@@H]([C@H]([C@@H]3O)O)CN)O[C@@H]2CO)O)CN)O)O

>  <STRUCTURE_InChI>
InChI=1/C23H46N6O13.3H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;;;/m1.../s1/f/h;3*1-2H

>  <STRUCTURE_InChIKey>
KWBUARAINLGYMG-KCELFHMUDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6050;GSE5991

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6050;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5991

$$$$

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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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
M  END
>  <DSSTox_RID>
55473

>  <DSSTox_CID>
108

>  <DSSTox_Generic_SID>
20108

>  <DSSTox_FileID>
269_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H8O4

>  <STRUCTURE_MolecularWeight>
180.1574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aspirin

>  <TestSubstance_CASRN>
50-78-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(acetyloxy)benzoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
BSYNRYMUTXBXSQ-WXRBYKJCCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE424;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE424;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 22 24  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
55474

>  <DSSTox_CID>
1218

>  <DSSTox_Generic_SID>
21218

>  <DSSTox_FileID>
270_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H10O7

>  <STRUCTURE_MolecularWeight>
302.2357

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quercetin

>  <TestSubstance_CASRN>
117-39-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

>  <STRUCTURE_SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <STRUCTURE_Parent_SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <STRUCTURE_InChI>
InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <STRUCTURE_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4256;GSE7222;GSE4257;GSE4258;GSE4259;GSE7259;GSE4262

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4256;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7222;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4257;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4258;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4259;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7259;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4262

$$$$

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M  END
>  <DSSTox_RID>
55475

>  <DSSTox_CID>
3081

>  <DSSTox_Generic_SID>
41159

>  <DSSTox_FileID>
271_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12O6

>  <STRUCTURE_MolecularWeight>
180.1559

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
monomer of polymer

>  <TestSubstance_ChemicalName>
Frutooligosaccharides (FOS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
fructose polymer with 1 to 7 fructose units; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
beta-D-fructofuranose

>  <STRUCTURE_SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO

>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO

>  <STRUCTURE_InChI>
InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <STRUCTURE_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5943

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5943

$$$$

 37 41  0  0  0  0  0  0  0  0999 V2000
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   10.3441   -9.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9683   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <DSSTox_RID>
55476

>  <DSSTox_CID>
17125

>  <DSSTox_Generic_SID>
37125

>  <DSSTox_FileID>
272_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H31N7O

>  <STRUCTURE_MolecularWeight>
493.6027

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imatinib

>  <TestSubstance_CASRN>
152459-95-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide

>  <STRUCTURE_SMILES>
O=C(NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)C(C=C2)=CC=C2CN1CCN(C)CC1

>  <STRUCTURE_Parent_SMILES>
O=C(NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)C(C=C2)=CC=C2CN1CCN(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H

>  <STRUCTURE_InChIKey>
KTUFNOKKBVMGRW-RPGFEBOUCX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2810;GSE3312;GSE2535;GSE1418;GSE1922;GSE12211

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3312;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2535;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1418;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1922;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12211

$$$$

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M  END
>  <DSSTox_RID>
55477

>  <DSSTox_CID>
20979

>  <DSSTox_Generic_SID>
40979

>  <DSSTox_FileID>
273_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H26ClN7O2S

>  <STRUCTURE_MolecularWeight>
488.0055

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
BMS-354825 (Dasatinib)

>  <TestSubstance_CASRN>
302962-49-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

>  <STRUCTURE_SMILES>
OCCN1CCN(C2=CC(NC3=NC=C(C(NC4=C(C)C=CC=C4Cl)=O)S3)=NC(C)=N2)CC1

>  <STRUCTURE_Parent_SMILES>
OCCN1CCN(C2=CC(NC3=NC=C(C(NC4=C(C)C=CC=C4Cl)=O)S3)=NC(C)=N2)CC1

>  <STRUCTURE_InChI>
InChI=1/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/f/h27-28H

>  <STRUCTURE_InChIKey>
ZBNZXTGUTAYRHI-VEORKLDJCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2810;GSE6569

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6569

$$$$

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M  END
>  <DSSTox_RID>
55478

>  <DSSTox_CID>
20962

>  <DSSTox_Generic_SID>
40962

>  <DSSTox_FileID>
274_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H24O2

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392.489

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
AGN193109

>  <TestSubstance_CASRN>
171746-21-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid

>  <STRUCTURE_SMILES>
OC(C1=CC=C(C#CC4=CC2=C(C=C4)C(C)(C)CC=C2C3=CC=C(C)C=C3)C=C1)=O

>  <STRUCTURE_Parent_SMILES>
OC(C1=CC=C(C#CC4=CC2=C(C=C4)C(C)(C)CC=C2C3=CC=C(C)C=C3)C=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)/f/h29H

>  <STRUCTURE_InChIKey>
NCEQLLNVRRTCKJ-PKRZOPRNCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5679

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679

$$$$

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M  END
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55479

>  <DSSTox_CID>
20758

>  <DSSTox_Generic_SID>
40758

>  <DSSTox_FileID>
275_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H25NO3

>  <STRUCTURE_MolecularWeight>
351.4388

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
AM580

>  <TestSubstance_CASRN>
102121-60-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

>  <STRUCTURE_SMILES>
O=C(NC3=CC=C(C(O)=O)C=C3)C2=CC1=C(C=C2)C(C)(C)CCC(C)1C

>  <STRUCTURE_Parent_SMILES>
O=C(NC3=CC=C(C(O)=O)C=C3)C2=CC1=C(C=C2)C(C)(C)CCC(C)1C

>  <STRUCTURE_InChI>
InChI=1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/f/h23,25H

>  <STRUCTURE_InChIKey>
SZWKGOZKRMMLAJ-HPRFPMAVCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5679

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55480

>  <DSSTox_Generic_SID>
40904

>  <DSSTox_FileID>
276_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
procyanidin oligomers (dp3.9)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9647

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9647

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55481

>  <DSSTox_Generic_SID>
40629

>  <DSSTox_FileID>
277_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Transforming Growth Factor-beta (TGF- beta)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4906;GSE6676;GSE7503;GSE8730;GSE10847;GSE7497;GSE2567;GSE7436;GSE7436;GSE400;GSE1724

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6676;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7503;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8730;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10847;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2567;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7436;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7436;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE400;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1724

$$$$

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M  END
>  <DSSTox_RID>
55482

>  <DSSTox_CID>
2308

>  <DSSTox_Generic_SID>
22308

>  <DSSTox_FileID>
278_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H10O5

>  <STRUCTURE_MolecularWeight>
270.2369

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Genistein (GEN)

>  <TestSubstance_CASRN>
446-72-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <STRUCTURE_SMILES>
O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O

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

>  <STRUCTURE_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8571;GSE8572;GSE8570;GSE6879;GSE1839;GSE9936;GSE5200;GSE2889;GSE1819;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8571;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8572;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8570;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6879;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1839;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9936;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2889;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1819;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

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  2  1  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55483

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CH3Hg

>  <STRUCTURE_MolecularWeight>
215.624

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MeHg

>  <TestSubstance_CASRN>
22967-92-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
cation

>  <STRUCTURE_ChemicalName_IUPAC>
Methylmercury II

>  <STRUCTURE_SMILES>
[Hg+]C

>  <STRUCTURE_InChI>
InChI=1/CH3.Hg/h1H3;/q;+1/rCH3Hg/c1-2/h1H3/q+1

>  <STRUCTURE_InChIKey>
DBUXSCUEGJMZAE-JPUIZPALAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1072;GSE9271

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9271

$$$$

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M  END
>  <DSSTox_RID>
55484

>  <DSSTox_CID>
21097

>  <DSSTox_Generic_SID>
41097

>  <DSSTox_FileID>
280_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H21ClN2O

>  <STRUCTURE_MolecularWeight>
352.8572

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PK 11195

>  <TestSubstance_CASRN>
85532-75-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

>  <STRUCTURE_SMILES>
O=C(N(C(C)CC)C)C1=CC2=C(C=CC=C2)C(C3=CC=CC=C3Cl)=N1

>  <STRUCTURE_Parent_SMILES>
O=C(N(C(C)CC)C)C1=CC2=C(C=CC=C2)C(C3=CC=CC=C3Cl)=N1

>  <STRUCTURE_InChI>
InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

>  <STRUCTURE_InChIKey>
RAVIZVQZGXBOQO-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1072

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072

$$$$

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M  END
>  <DSSTox_RID>
55485

>  <DSSTox_CID>
21116

>  <DSSTox_Generic_SID>
41116

>  <DSSTox_FileID>
281_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H12Cl2N2O

>  <STRUCTURE_MolecularWeight>
319.1853

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ro5-4864

>  <TestSubstance_CASRN>
14439-61-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
7-chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

>  <STRUCTURE_SMILES>
O=C1N(C)C(C=CC(Cl)=C2)=C2C(C3=CC=C(Cl)C=C3)=NC1

>  <STRUCTURE_Parent_SMILES>
O=C1N(C)C(C=CC(Cl)=C2)=C2C(C3=CC=C(Cl)C=C3)=NC1

>  <STRUCTURE_InChI>
InChI=1/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3

>  <STRUCTURE_InChIKey>
PUMYFTJOWAJIKF-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1072

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55486

>  <DSSTox_Generic_SID>
40858

>  <DSSTox_FileID>
282_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Gonadotrophin Releasing Hormone (GnRH)

>  <TestSubstance_CASRN>
9034-40-6

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4865;GSE382

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE382

$$$$

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M  END
>  <DSSTox_RID>
55487

>  <DSSTox_CID>
21003

>  <DSSTox_Generic_SID>
41003

>  <DSSTox_FileID>
283_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H32O2

>  <STRUCTURE_MolecularWeight>
280.4455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cis-9, trans-11 conjugated linoleic acid (CLA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(9Z,11E)-octadeca-9,11-dienoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCC\C=C/C=C/CCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCC\C=C/C=C/CCCCCC

>  <STRUCTURE_InChI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-/f/h19H

>  <STRUCTURE_InChIKey>
JBYXPOFIGCOSSB-DIZLFNLADQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10193;GSE8684

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8684

$$$$

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M  END
>  <DSSTox_RID>
55488

>  <DSSTox_CID>
21003

>  <DSSTox_Generic_SID>
41006

>  <DSSTox_FileID>
284_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H32O2

>  <STRUCTURE_MolecularWeight>
280.4455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Conjugated linoleic acid (CLA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of conjugated linoleic acids; structure shown (9Z,11E)-octadeca-9,11-dienoic acid

>  <STRUCTURE_ChemicalName_IUPAC>
(9Z,11E)-octadeca-9,11-dienoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCCCCCC\C=C/C=C/CCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCC\C=C/C=C/CCCCCC

>  <STRUCTURE_InChI>
InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-/f/h19H

>  <STRUCTURE_InChIKey>
JBYXPOFIGCOSSB-DIZLFNLADQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10193;GSE8681

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8681

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55489

>  <DSSTox_Generic_SID>
41041

>  <DSSTox_FileID>
285_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Human Growth Hormone (hGH)

>  <TestSubstance_CASRN>
12629-01-5

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2962

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2962

$$$$

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    0.0000   -3.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0814   -1.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -3.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -1.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    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  3  1  0  0  0  0
  1  6  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  1  6  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 18  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>
55490

>  <DSSTox_CID>
21007

>  <DSSTox_Generic_SID>
41007

>  <DSSTox_FileID>
286_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H13N5O3

>  <STRUCTURE_MolecularWeight>
251.2419

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cordycepin (3'-deoxyadenosine)

>  <TestSubstance_CASRN>
73-03-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3'-deoxyadenosine

>  <STRUCTURE_SMILES>
OC[C@H]1O[C@@H](N3C2=C(N=C3)C(N)=NC=N2)[C@H](O)C1

>  <STRUCTURE_Parent_SMILES>
OC[C@H]1O[C@@H](N3C2=C(N=C3)C(N)=NC=N2)[C@H](O)C1

>  <STRUCTURE_InChI>
InChI=1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1/f/h11H2

>  <STRUCTURE_InChIKey>
OFEZSBMBBKLLBJ-KOEKMUEFDM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9231

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9231

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.5953   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3120   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -3.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    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  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
55491

>  <DSSTox_CID>
20451

>  <DSSTox_Generic_SID>
40451

>  <DSSTox_FileID>
287_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H9N3O2

>  <STRUCTURE_MolecularWeight>
131.1332

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Creatine

>  <TestSubstance_CASRN>
57-00-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-carbamimidoyl-N-methylglycine

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

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

>  <STRUCTURE_InChI>
InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2

>  <STRUCTURE_InChIKey>
CVSVTCORWBXHQV-FVNFBLHMCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5140

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5140

$$$$

 27 30  0  0  1  0  0  0  0  0999 V2000
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    3.9965   -3.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  6  0  0  0
  7  2  1  1  0  0  0
  2  8  1  0  0  0  0
  2 25  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  1  0  0  0
  6 27  1  6  0  0  0
  7  8  1  1  0  0  0
  8 26  1  6  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55492

>  <DSSTox_CID>
898

>  <DSSTox_Generic_SID>
20898

>  <DSSTox_FileID>
288_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H18N4O5

>  <STRUCTURE_MolecularWeight>
334.3272

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mitomycin C (MMC)

>  <TestSubstance_CASRN>
50-07-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

>  <STRUCTURE_SMILES>
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H]

>  <STRUCTURE_Parent_SMILES>
O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H]

>  <STRUCTURE_InChI>
InChI=1/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1/f/h17H2

>  <STRUCTURE_InChIKey>
NWIBSHFKIJFRCO-XPNHIKBZDF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE812;GSE33;GSE8858;GSE810;GSE622;GSE818;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE33;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE622;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE818;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 59 63  0  0  1  0  0  0  0  0999 V2000
    6.0513    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8893   11.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3162    8.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55493

>  <DSSTox_CID>
1244

>  <DSSTox_Generic_SID>
21244

>  <DSSTox_FileID>
289_GEOGSE_v1a

>  <STRUCTURE_Formula>
C43H58N4O12

>  <STRUCTURE_MolecularWeight>
822.9402

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rifampicin (Rif)

>  <TestSubstance_CASRN>
13292-46-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
SV form [6998-60-3]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

>  <STRUCTURE_SMILES>
O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O

>  <STRUCTURE_Parent_SMILES>
O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O

>  <STRUCTURE_InChI>
InChI=1/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1/f/h45H

>  <STRUCTURE_InChIKey>
JQXXHWHPUNPDRT-SUOBQDSDDO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE820;GSE10440;GSE1642;GSE821

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE820;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE821

$$$$

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 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  6  0  0  0
M  END
>  <DSSTox_RID>
55494

>  <DSSTox_CID>
13389

>  <DSSTox_Generic_SID>
33389

>  <DSSTox_FileID>
290_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H39NaO4

>  <STRUCTURE_MolecularWeight>
414.5538

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium Deoxycholate

>  <TestSubstance_CASRN>
302-95-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate

>  <STRUCTURE_SMILES>
O=C([O-])CC[C@@H](C)[C@]3([H])[C@]1(C)[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]2(C)[C@@]4([H])C[C@H](O)CC2)([H])C[C@@H]1O.[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(O)CC[C@@H](C)[C@]3([H])[C@]1(C)[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]2(C)[C@@]4([H])C[C@H](O)CC2)([H])C[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1/fC24H39O4.Na/q-1;m

>  <STRUCTURE_InChIKey>
FHHPUSMSKHSNKW-QBGIFREQDT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10110

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10110

$$$$

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M  END
>  <DSSTox_RID>
55495

>  <DSSTox_CID>
21119

>  <DSSTox_Generic_SID>
41119

>  <DSSTox_FileID>
291_GEOGSE_v1a

>  <STRUCTURE_Formula>
C71H109N7O16

>  <STRUCTURE_MolecularWeight>
1316.6625

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sapphyrin PCI-2050

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-18-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-12-oxo-2,5,8,13-tetraoxa-11-azahexadecan-16-yl)-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaen-9-yl]ethyl bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate

>  <STRUCTURE_SMILES>
O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC2=C(C)/C(N=C2/C=C6\N/C(C(CC)=C6CC)=C\C(C(CCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C5C)=N/C5=C\C4=C(CC)C(C)=C3N4)=C/C1=C(CC)C(C)=C3N1

>  <STRUCTURE_Parent_SMILES>
O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC2=C(C)/C(N=C2/C=C6\N/C(C(CC)=C6CC)=C\C(C(CCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C5C)=N/C5=C\C4=C(CC)C(C)=C3N4)=C/C1=C(CC)C(C)=C3N1

>  <STRUCTURE_InChI>
InChI=1/C71H109N7O16/c1-13-54-52(7)68-69-53(8)55(14-2)63(76-69)47-61-51(6)59(19-25-94-71(80)78(22-28-87-40-44-91-36-32-83-11)23-29-88-41-45-92-37-33-84-12)67(73-61)49-65-57(16-4)56(15-3)64(74-65)48-66-58(50(5)60(72-66)46-62(54)75-68)18-17-24-93-70(79)77(20-26-85-38-42-89-34-30-81-9)21-27-86-39-43-90-35-31-82-10/h46-49,74-76H,13-45H2,1-12H3/b60-46-,61-47-,62-46-,63-47-,64-48-,65-49-,66-48-,67-49-,69-68-

>  <STRUCTURE_InChIKey>
ONIUXUFDUMRTGE-IGEZUSLPBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6400

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6400

$$$$

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M  END
>  <DSSTox_RID>
55496

>  <DSSTox_CID>
31

>  <DSSTox_Generic_SID>
20031

>  <DSSTox_FileID>
292_GEOGSE_v1a

>  <STRUCTURE_Formula>
C62H86N12O16

>  <STRUCTURE_MolecularWeight>
1255.417

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Actinomycin D

>  <TestSubstance_CASRN>
50-76-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide

>  <STRUCTURE_SMILES>
C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C

>  <STRUCTURE_Parent_SMILES>
C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C

>  <STRUCTURE_InChI>
InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H

>  <STRUCTURE_InChIKey>
RJURFGZVJUQBHK-HQANWYOLDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6400;GSE6728;GSE2238

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6400;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6728;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238

$$$$

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M  END
>  <DSSTox_RID>
55497

>  <DSSTox_Generic_SID>
36770

>  <DSSTox_FileID>
293_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
hCG

>  <TestSubstance_CASRN>
9002-61-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4260

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4260

$$$$

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M  END
>  <DSSTox_RID>
55498

>  <DSSTox_CID>
365

>  <DSSTox_Generic_SID>
20365

>  <DSSTox_FileID>
294_GEOGSE_v1a

>  <STRUCTURE_Formula>
C62H111N11O12

>  <STRUCTURE_MolecularWeight>
1202.6112

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyclosporin A

>  <TestSubstance_CASRN>
59865-13-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

>  <STRUCTURE_SMILES>
C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C

>  <STRUCTURE_Parent_SMILES>
C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C

>  <STRUCTURE_InChI>
InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1/f/h63-66H

>  <STRUCTURE_InChIKey>
PMATZTZNYRCHOR-HXPUBHAIDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1403;GSE1743;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 U   0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55499

>  <DSSTox_CID>
4373

>  <DSSTox_Generic_SID>
41160

>  <DSSTox_FileID>
295_GEOGSE_v1a

>  <STRUCTURE_Formula>
U

>  <STRUCTURE_MolecularWeight>
238.0289

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Depleted Uranium (DU)

>  <TestSubstance_CASRN>
7440-61-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
uranium

>  <STRUCTURE_SMILES>
[U]

>  <STRUCTURE_InChI>
InChI=1/U

>  <STRUCTURE_InChIKey>
JFALSRSLKYAFGM-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2333

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2333

$$$$

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M  END
>  <DSSTox_RID>
55500

>  <DSSTox_CID>
21040

>  <DSSTox_Generic_SID>
41040

>  <DSSTox_FileID>
296_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H43N3O4

>  <STRUCTURE_MolecularWeight>
473.648

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
HTI-286

>  <TestSubstance_CASRN>
228266-40-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide

>  <STRUCTURE_SMILES>
O=C(N[C@@H]([C@](C)(C)C)C(N(C)[C@H](/C=C(C)/C(O)=O)[C@@H](C)C)=O)[C@@H](NC)[C@](C)(C)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]([C@](C)(C)C)C(N(C)[C@H](/C=C(C)/C(O)=O)[C@@H](C)C)=O)[C@@H](NC)[C@](C)(C)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1/f/h29,33H

>  <STRUCTURE_InChIKey>
CNTMOLDWXSVYKD-SAVOQQLADJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8325

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8325

$$$$

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M  END
>  <DSSTox_RID>
55501

>  <DSSTox_CID>
3340

>  <DSSTox_Generic_SID>
23340

>  <DSSTox_FileID>
297_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H31NO7

>  <STRUCTURE_MolecularWeight>
433.4947

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mycophenolate mofetil (MMF)

>  <TestSubstance_CASRN>
128794-94-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-morpholin-4-ylethyl (4E)-6-[4-hydroxy-7-methyl-6-(methyloxy)-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoate

>  <STRUCTURE_SMILES>
C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O

>  <STRUCTURE_Parent_SMILES>
C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O

>  <STRUCTURE_InChI>
InChI=1/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

>  <STRUCTURE_InChIKey>
RTGDFNSFWBGLEC-SYZQJQIIBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1743

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743

$$$$

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M  END
>  <DSSTox_RID>
55502

>  <DSSTox_CID>
1184

>  <DSSTox_Generic_SID>
21184

>  <DSSTox_FileID>
298_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H28O5

>  <STRUCTURE_MolecularWeight>
360.444

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prednisone (P)

>  <TestSubstance_CASRN>
50-24-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione

>  <STRUCTURE_SMILES>
[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C

>  <STRUCTURE_Parent_SMILES>
[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C

>  <STRUCTURE_InChI>
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

>  <STRUCTURE_InChIKey>
OIGNJSKKLXVSLS-VWUMJDOOBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1743;GSE2677

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2677

$$$$

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 32 33  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55503

>  <DSSTox_CID>
3204

>  <DSSTox_Generic_SID>
23204

>  <DSSTox_FileID>
299_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H23N7O7

>  <STRUCTURE_MolecularWeight>
473.4393

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
folinic acid (FA)

>  <TestSubstance_CASRN>
58-05-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]glutamic acid

>  <STRUCTURE_SMILES>
C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O

>  <STRUCTURE_Parent_SMILES>
C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O

>  <STRUCTURE_InChI>
InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/f/h23-25,29,33H,21H2

>  <STRUCTURE_InChIKey>
VVIAGPKUTFNRDU-YNVBRWNNCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE3964

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964

$$$$

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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DSSTox_RID>
55504

>  <DSSTox_CID>
21051

>  <DSSTox_Generic_SID>
41051

>  <DSSTox_FileID>
300_GEOGSE_v1a

>  <STRUCTURE_Formula>
C33H38N4O6

>  <STRUCTURE_MolecularWeight>
586.678

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
irinotecan (CPT-11)

>  <TestSubstance_CASRN>
97682-44-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate

>  <STRUCTURE_SMILES>
O=C(N6CCC(N7CCCCC7)CC6)OC5=CC4=C(CC)C3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O

>  <STRUCTURE_Parent_SMILES>
O=C(N6CCC(N7CCCCC7)CC6)OC5=CC4=C(CC)C3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O

>  <STRUCTURE_InChI>
InChI=1/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

>  <STRUCTURE_InChIKey>
UWKQSNNFCGGAFS-XIFFEERXBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3964;GSE11722

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11722

$$$$

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55505

>  <DSSTox_CID>
2824

>  <DSSTox_Generic_SID>
22824

>  <DSSTox_FileID>
301_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H18FN3O3

>  <STRUCTURE_MolecularWeight>
331.3415

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ciprofloxacin

>  <TestSubstance_CASRN>
85721-33-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid

>  <STRUCTURE_SMILES>
C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O

>  <STRUCTURE_Parent_SMILES>
C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O

>  <STRUCTURE_InChI>
InChI=1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H

>  <STRUCTURE_InChIKey>
MYSWGUAQZAJSOK-MPIMZMORCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE5443;GSE8858;GSE6258;GSE10471

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5443;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6258;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10471

$$$$

 23 26  0  0  1  0  0  0  0  0999 V2000
    5.4327   -2.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 19  1  6  0  0  0
 16 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
55506

>  <DSSTox_CID>
382

>  <DSSTox_Generic_SID>
20382

>  <DSSTox_FileID>
302_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H20O6

>  <STRUCTURE_MolecularWeight>
296.3157

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Deoxynivalenol

>  <TestSubstance_CASRN>
51481-10-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one

>  <STRUCTURE_SMILES>
O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3

>  <STRUCTURE_InChI>
InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

>  <STRUCTURE_InChIKey>
LINOMUASTDIRTM-QGRHZQQGBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10102

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10102

$$$$

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0553   -3.7463    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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 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55507

>  <DSSTox_CID>
465

>  <DSSTox_Generic_SID>
20465

>  <DSSTox_FileID>
303_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H20O2

>  <STRUCTURE_MolecularWeight>
268.3502

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diethylstilbestrol (DES)

>  <TestSubstance_CASRN>
56-53-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-(3E)-hex-3-ene-3,4-diyldiphenol

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

>  <STRUCTURE_Parent_SMILES>
OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1

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

>  <STRUCTURE_InChIKey>
RGLYKWWBQGJZGM-ISLYRVAYBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5825;GSE4083;GSE4080;GSE4028;GSE1839;GSE4111;GSE4081;GSE8226;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5825;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4083;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4080;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4028;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1839;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4081;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3044    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.3295    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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 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55508

>  <DSSTox_CID>
1122

>  <DSSTox_Generic_SID>
21122

>  <DSSTox_FileID>
304_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H12N2O3

>  <STRUCTURE_MolecularWeight>
232.2353

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenobarbital

>  <TestSubstance_CASRN>
50-06-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

>  <STRUCTURE_SMILES>
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC

>  <STRUCTURE_Parent_SMILES>
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC

>  <STRUCTURE_InChI>
InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H

>  <STRUCTURE_InChIKey>
DDBREPKUVSBGFI-KGCNKATMCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6447;GSE5096;GSE6721;GSE5713;GSE5125;GSE12489;GSE12529

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6447;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5096;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6721;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5125;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12489;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12529

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55509

>  <DSSTox_Generic_SID>
40916

>  <DSSTox_FileID>
305_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Soy Protein Isolate (SPI)

>  <TestSubstance_CASRN>
9010-10-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6102;GSE6879

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6102;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6879

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55510

>  <DSSTox_Generic_SID>
40928

>  <DSSTox_FileID>
306_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Whey Protein hydrolysate (WPH)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6102

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6102

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55511

>  <DSSTox_CID>
21125

>  <DSSTox_Generic_SID>
41125

>  <DSSTox_FileID>
307_GEOGSE_v1a

>  <STRUCTURE_Formula>
INa

>  <STRUCTURE_MolecularWeight>
149.8942

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sodium iodide (NaI)

>  <TestSubstance_CASRN>
7681-82-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium iodide

>  <STRUCTURE_SMILES>
[Na]I

>  <STRUCTURE_InChI>
InChI=1/HI.Na/h1H;/q;+1/p-1/fI.Na/h1h;/q-1;m

>  <STRUCTURE_InChIKey>
FVAUCKIRQBBSSJ-OJCLKTPSCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7174

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7174

$$$$

 17  8  0  0  0  0  0  0  0  0999 V2000
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   14.9509   -5.8286    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55512

>  <DSSTox_CID>
20585

>  <DSSTox_Generic_SID>
40585

>  <DSSTox_FileID>
308_GEOGSE_v1a

>  <STRUCTURE_Formula>
H3Cl2K2Na3O8P2

>  <STRUCTURE_MolecularWeight>
411.0385

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phosphate-Buffered Saline (PBS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
usual conc. NaCl 1.37M; Na2HPO4 1.02M; KCl 0.27M; KH2PO4 0.02M; pH 7.4

>  <STRUCTURE_ChemicalName_IUPAC>
sodium chloride-disodium hydrogen phosphate-potassium chloride-potassium dihydrogen phosphate (1:1:1:1)

>  <STRUCTURE_SMILES>
[O-]P([O-])(O)=O.[O-]P(O)(O)=O.[Na+].[Cl-].[Na+].[Na+].[K+].[K+].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2ClH.2K.3Na.2H3O4P/c;;;;;;;2*1-5(2,3)4/h2*1H;;;;;;2*(H3,1,2,3,4)/q;;5*+1;;/p-5/f2Cl.2K.3Na.H2O4P.HO4P/h2*1h;;;;;;1-2H;1H/q2*-1;5m;-1;-2

>  <STRUCTURE_InChIKey>
LOKCTEFSRHRXRJ-WQWFDOPLCQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1438

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1438

$$$$

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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
55513

>  <DSSTox_CID>
20983

>  <DSSTox_Generic_SID>
40983

>  <DSSTox_FileID>
309_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H27N3O3

>  <STRUCTURE_MolecularWeight>
369.4574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
bulaquine (BQ)

>  <TestSubstance_CASRN>
223661-25-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-({4-[(6-methoxyquinolin-8-yl)amino]pentyl}amino)-4,5-dihydrofuran-3-yl]ethanone

>  <STRUCTURE_SMILES>
O=C(C)C3=C(OCC3)NCCCC(NC2=CC(OC)=CC1=CC=CN=C12)C

>  <STRUCTURE_Parent_SMILES>
O=C(C)C3=C(OCC3)NCCCC(NC2=CC(OC)=CC1=CC=CN=C12)C

>  <STRUCTURE_InChI>
InChI=1/C21H27N3O3/c1-14(6-4-10-23-21-18(15(2)25)8-11-27-21)24-19-13-17(26-3)12-16-7-5-9-22-20(16)19/h5,7,9,12-14,23-24H,4,6,8,10-11H2,1-3H3

>  <STRUCTURE_InChIKey>
VBWGPCJBCKMMKS-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5980

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5980

$$$$

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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
55514

>  <DSSTox_CID>
3509

>  <DSSTox_Generic_SID>
23509

>  <DSSTox_FileID>
310_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H21N3O

>  <STRUCTURE_MolecularWeight>
259.3467

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
primaquine (PQ)

>  <TestSubstance_CASRN>
90-34-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N~4~-[6-(methyloxy)quinolin-8-yl]pentane-1,4-diamine

>  <STRUCTURE_SMILES>
C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

>  <STRUCTURE_InChIKey>
INDBQLZJXZLFIT-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5979

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5979

$$$$

 24 27  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55515

>  <DSSTox_CID>
379

>  <DSSTox_Generic_SID>
20379

>  <DSSTox_FileID>
311_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H28O2

>  <STRUCTURE_MolecularWeight>
288.4244

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dehydroepiandrosterone (DHEA)

>  <TestSubstance_CASRN>
53-43-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta)-3-hydroxyandrost-5-en-17-one

>  <STRUCTURE_SMILES>
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3

>  <STRUCTURE_InChI>
InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
FMGSKLZLMKYGDP-USOAJAOKBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3627;GSE8226;GSE7837

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3627;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55516

>  <DSSTox_CID>
16767

>  <DSSTox_Generic_SID>
36767

>  <DSSTox_FileID>
312_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cs

>  <STRUCTURE_MolecularWeight>
132.9055

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Caesium

>  <TestSubstance_CASRN>
7440-46-2

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
caesium

>  <STRUCTURE_SMILES>
[Cs]

>  <STRUCTURE_InChI>
InChI=1/Cs.H/rCsH/h1H

>  <STRUCTURE_InChIKey>
DZAHJQXPLPNTCE-LYBBMVCRAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6825;GSE6160

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6825;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6160

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55517

>  <DSSTox_Generic_SID>
40510

>  <DSSTox_FileID>
313_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interferon-gamma1b (IFN-gamma1b)

>  <TestSubstance_CASRN>
98059-61-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5542

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5542

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55518

>  <DSSTox_Generic_SID>
40507

>  <DSSTox_FileID>
314_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interferon (IFN-alphacon1)

>  <TestSubstance_CASRN>
118390-30-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5542

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5542

$$$$

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    5.6881   -5.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0319   -1.3342    0.0000 Cl  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  1  0  0  0  0
  1 21  1  1  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55519

>  <DSSTox_CID>
20598

>  <DSSTox_Generic_SID>
40598

>  <DSSTox_FileID>
315_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H18ClNO2

>  <STRUCTURE_MolecularWeight>
303.7833

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
(R)-(-)-apomorphine HCl

>  <TestSubstance_CASRN>
314-19-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; parent [58-00-4]

>  <STRUCTURE_ChemicalName_IUPAC>
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol hydrochloride

>  <STRUCTURE_SMILES>
OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2.Cl

>  <STRUCTURE_Parent_SMILES>
OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2

>  <STRUCTURE_InChI>
InChI=1/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m1./s1

>  <STRUCTURE_InChIKey>
SKYZYDSNJIOXRL-BTQNPOSSBJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

 24 27  0  0  1  0  0  0  0  0999 V2000
    6.9788   -1.7244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9788   -3.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8022   -3.7024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6559   -3.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4996   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6559   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -5.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8022   -2.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -4.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1436   -2.4142    0.0000 O   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 12  1  0  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  6  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  1  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  1  0  0  0
 14 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55520

>  <DSSTox_CID>
20386

>  <DSSTox_Generic_SID>
40386

>  <DSSTox_FileID>
316_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H22O3

>  <STRUCTURE_MolecularWeight>
286.3655

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
16-Ketoestradiol (Keto)

>  <TestSubstance_CASRN>
566-75-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-3,17-dihydroxyestra-1(10),2,4-trien-16-one

>  <STRUCTURE_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4=O)([H])[C@]2([H])CCC1=CC(O)=CC=C1[C@]([H])2CC3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4=O)([H])[C@]2([H])CCC1=CC(O)=CC=C1[C@]([H])2CC3

>  <STRUCTURE_InChI>
InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

>  <STRUCTURE_InChIKey>
KJDGFQJCHFJTRH-YONAWACDBI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.2887   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -3.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -5.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7243   -5.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3226   -5.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3018   -5.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -2.8766    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  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
 11  4  1  1  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
M  END
>  <DSSTox_RID>
55521

>  <DSSTox_CID>
20473

>  <DSSTox_Generic_SID>
40473

>  <DSSTox_FileID>
317_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H24ClN5O

>  <STRUCTURE_MolecularWeight>
313.8263

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Erythro-9-(2-hydroxy-3-nonyl) adenine HCl (Erythro)

>  <TestSubstance_CASRN>
51350-19-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol hydrochloride

>  <STRUCTURE_SMILES>
NC1=NC=NC2=C1N=CN2[C@H]([C@H](O)C)CCCCCC.Cl

>  <STRUCTURE_Parent_SMILES>
NC1=NC=NC2=C1N=CN2[C@H]([C@H](O)C)CCCCCC

>  <STRUCTURE_InChI>
InChI=1/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1/f/h15H2;

>  <STRUCTURE_InChIKey>
VVDXNJRUNJMYOZ-ODPKPXMODY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.9901   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -3.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6551   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6650   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.1571    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 10  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  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
  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
M  END
>  <DSSTox_RID>
55522

>  <DSSTox_CID>
5857

>  <DSSTox_Generic_SID>
25857

>  <DSSTox_FileID>
318_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H8N2

>  <STRUCTURE_MolecularWeight>
180.2053

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,10-phenanthroline (Phen)

>  <TestSubstance_CASRN>
66-71-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,10-phenanthroline

>  <STRUCTURE_SMILES>
c12ncccc2ccc3c1nccc3

>  <STRUCTURE_Parent_SMILES>
c12ncccc2ccc3c1nccc3

>  <STRUCTURE_InChI>
InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

>  <STRUCTURE_InChIKey>
DGEZNRSVGBDHLK-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

 32 34  0  0  1  0  0  0  0  0999 V2000
    4.5484   -2.9800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2518   -8.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55523

>  <DSSTox_CID>
2722

>  <DSSTox_Generic_SID>
22722

>  <DSSTox_FileID>
319_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H44O3

>  <STRUCTURE_MolecularWeight>
416.6365

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,25-dihydroxy vitamin D3 (vitD)

>  <TestSubstance_CASRN>
32222-06-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

>  <STRUCTURE_SMILES>
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3

>  <STRUCTURE_InChI>
InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <STRUCTURE_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOEBI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995;GSE842;GSE11917

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE842;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11917

$$$$

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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <DSSTox_RID>
55524

>  <DSSTox_CID>
3798

>  <DSSTox_Generic_SID>
23798

>  <DSSTox_FileID>
320_GEOGSE_v1a

>  <STRUCTURE_Formula>
C36H56O8

>  <STRUCTURE_MolecularWeight>
616.825

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
phorbol 12-myristate 13-acetate (PMA)

>  <TestSubstance_CASRN>
16561-29-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-myristate

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCC(=O)O[C@@H]2C(C)[C@]1(O)C4/C=C(/C)C(=O)[C@@]4(O)CC(\CO)=C/[C@H]1[C@H]3[C@]2(OC(C)=O)C3(C)C

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCC(=O)O[C@@H]2C(C)[C@]1(O)C4/C=C(/C)C(=O)[C@@]4(O)CC(\CO)=C/[C@H]1[C@H]3[C@]2(OC(C)=O)C3(C)C

>  <STRUCTURE_InChI>
InChI=1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24?,27-,28?,30+,32+,34+,35+,36+/m0/s1

>  <STRUCTURE_InChIKey>
PHEDXBVPIONUQT-AOWVHHMZBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995;GSE1439;GSE2679;GSE8865;GSE1640;GSE10560

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1439;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2679;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1640;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10560

$$$$

 35 38  0  0  1  0  0  0  0  0999 V2000
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 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
55525

>  <DSSTox_CID>
20453

>  <DSSTox_Generic_SID>
40453

>  <DSSTox_FileID>
321_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H28ClN5O4

>  <STRUCTURE_MolecularWeight>
473.9525

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyclazosin HCl

>  <TestSubstance_CASRN>
146929-33-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; parent [139953-73-4]

>  <STRUCTURE_ChemicalName_IUPAC>
[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](furan-2-yl)methanone hydrochloride

>  <STRUCTURE_SMILES>
O=C(C5=CC=CO5)N1[C@](CCCC2)([H])[C@]2([H])N(C3=NC(N)=C(C=C(OC)C(OC)=C4)C4=N3)CC1.Cl

>  <STRUCTURE_Parent_SMILES>
O=C(C5=CC=CO5)N1[C@](CCCC2)([H])[C@]2([H])N(C3=NC(N)=C(C=C(OC)C(OC)=C4)C4=N3)CC1

>  <STRUCTURE_InChI>
InChI=1/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/m0./s1/f/h24H2;

>  <STRUCTURE_InChIKey>
SKDIDWRQDBIQBS-AZPLMZKODK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

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M  END
>  <DSSTox_RID>
55526

>  <DSSTox_CID>
20583

>  <DSSTox_Generic_SID>
40583

>  <DSSTox_FileID>
322_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H30N2O3S2

>  <STRUCTURE_MolecularWeight>
410.5938

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex methylsulfonic acid (CH4O3S)

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pergolide mehanesulfonate

>  <TestSubstance_CASRN>
66104-23-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; parent [66104-22-1]

>  <STRUCTURE_ChemicalName_IUPAC>
(8b)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate

>  <STRUCTURE_SMILES>
[H][C@@]14[C@](C3=C2C(C4)=CNC2=CC=C3)([H])C[C@](CSC)([H])CN1CCC.O=S(O)(C)=O

>  <STRUCTURE_Parent_SMILES>
[H][C@@]14[C@](C3=C2C(C4)=CNC2=CC=C3)([H])C[C@](CSC)([H])CN1CCC

>  <STRUCTURE_InChI>
InChI=1/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1/f/h;2H

>  <STRUCTURE_InChIKey>
UWCVGPLTGZWHGS-DPPTUPQPDU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

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M  END
>  <DSSTox_RID>
55527

>  <DSSTox_CID>
20393

>  <DSSTox_Generic_SID>
40393

>  <DSSTox_FileID>
323_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H15N3O2

>  <STRUCTURE_MolecularWeight>
329.352

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4,5-dianilinophthalimide

>  <TestSubstance_CASRN>
145915-58-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
O=C(C2=C1C=C(NC3=CC=CC=C3)C(NC4=CC=CC=C4)=C2)NC1=O

>  <STRUCTURE_Parent_SMILES>
O=C(C2=C1C=C(NC3=CC=CC=C3)C(NC4=CC=CC=C4)=C2)NC1=O

>  <STRUCTURE_InChI>
InChI=1/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)/f/h23H

>  <STRUCTURE_InChIKey>
AAALVYBICLMAMA-MPIMZMORCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE995

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55528

>  <DSSTox_CID>
1735

>  <DSSTox_Generic_SID>
21735

>  <DSSTox_FileID>
324_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6OS

>  <STRUCTURE_MolecularWeight>
78.1334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimethyl sulfoxide (DMSO)

>  <TestSubstance_CASRN>
67-68-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl sulfoxide

>  <STRUCTURE_SMILES>
CS(=O)C

>  <STRUCTURE_Parent_SMILES>
CS(=O)C

>  <STRUCTURE_InChI>
InChI=1/C2H6OS/c1-4(2)3/h1-2H3

>  <STRUCTURE_InChIKey>
IAZDPXIOMUYVGZ-UHFFFAOYAR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9319;GSE2776

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2776

$$$$

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M  END
>  <DSSTox_RID>
55529

>  <DSSTox_CID>
541

>  <DSSTox_Generic_SID>
20541

>  <DSSTox_FileID>
325_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H12N2O2

>  <STRUCTURE_MolecularWeight>
252.268

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenytoin

>  <TestSubstance_CASRN>
57-41-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5,5-diphenylimidazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1

>  <STRUCTURE_Parent_SMILES>
O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1

>  <STRUCTURE_InChI>
InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H

>  <STRUCTURE_InChIKey>
CXOFVDLJLONNDW-XQMQJMAZCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2880

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2880

$$$$

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M  END
>  <DSSTox_RID>
55530

>  <DSSTox_CID>
3207

>  <DSSTox_Generic_SID>
23207

>  <DSSTox_FileID>
326_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H14N2O2

>  <STRUCTURE_MolecularWeight>
170.209

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Levetiracetam

>  <TestSubstance_CASRN>
102767-28-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

>  <STRUCTURE_SMILES>
O=C1CCCN1[C@@H](CC)C(=O)N

>  <STRUCTURE_Parent_SMILES>
O=C1CCCN1[C@@H](CC)C(=O)N

>  <STRUCTURE_InChI>
InChI=1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1/f/h9H2

>  <STRUCTURE_InChIKey>
HPHUVLMMVZITSG-CPXYJBNRDM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2880;GSE7488;GSE10850

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2880;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7488;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10850

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55531

>  <DSSTox_Generic_SID>
40466

>  <DSSTox_FileID>
327_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Dulbecco's Modified Eagle's Medium (DMEM)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2746

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2746

$$$$

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    4.2857   -5.8164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2857   -3.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -5.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -7.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -3.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652   -3.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -5.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5376   -6.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1579   -1.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -3.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55532

>  <DSSTox_CID>
10432

>  <DSSTox_Generic_SID>
30432

>  <DSSTox_FileID>
328_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H12N4O4

>  <STRUCTURE_MolecularWeight>
228.2053

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-Aza-2'-deoxycytidine (5-aza-dC)

>  <TestSubstance_CASRN>
2353-33-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one

>  <STRUCTURE_SMILES>
O=C2N(C=NC(N)=N2)[C@@H](C[C@@H]1O)O[C@@H]1CO

>  <STRUCTURE_Parent_SMILES>
O=C2N(C=NC(N)=N2)[C@@H](C[C@@H]1O)O[C@@H]1CO

>  <STRUCTURE_InChI>
InChI=1/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1/f/h9H2

>  <STRUCTURE_InChIKey>
XAUDJQYHKZQPEU-BRLQTKNBDS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4089;GSE2097;GSE5230;GSE3168;GSE7132;GSE4427;GSE7687;GSE7454;GSE2932

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2097;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3168;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4427;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7687;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2932

$$$$

 17 18  0  0  1  0  0  0  0  0999 V2000
    4.5269   -3.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   -5.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2998   -5.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4295   -4.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -6.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0992   -6.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9143   -8.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -8.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -5.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1247    0.0000 O   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
  9  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55533

>  <DSSTox_CID>
2877

>  <DSSTox_Generic_SID>
22877

>  <DSSTox_FileID>
329_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H13N3O5

>  <STRUCTURE_MolecularWeight>
243.2166

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cytarabin

>  <TestSubstance_CASRN>
147-94-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one

>  <STRUCTURE_SMILES>
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1

>  <STRUCTURE_Parent_SMILES>
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1

>  <STRUCTURE_InChI>
InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1/f/h10H2

>  <STRUCTURE_InChIKey>
UHDGCWIWMRVCDJ-JEMZYTBMDI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2182;GSE6930;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 39 42  0  0  1  0  0  0  0  0999 V2000
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    6.7161   -3.8245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5174   -3.9844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4768   -2.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6622   -1.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7555   -3.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5973   -5.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683   -1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -5.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -4.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -5.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -5.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2468   -1.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2196   -3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355   -5.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9931   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3256   -2.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8216   -8.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -2.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 38  1  1  0  0  0
  2  8  1  6  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
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  8 12  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DSSTox_RID>
55534

>  <DSSTox_CID>
17099

>  <DSSTox_Generic_SID>
37099

>  <DSSTox_FileID>
330_GEOGSE_v1a

>  <STRUCTURE_Formula>
C30H37NO6

>  <STRUCTURE_MolecularWeight>
507.6179

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cytochalasin D

>  <TestSubstance_CASRN>
22144-77-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,3aR,4S,6aR,7Z,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

>  <STRUCTURE_SMILES>
OC2C([C@@H](C)[C@]([C@H](CC3=CC=CC=C3)N1)([H])[C@@]([C@]([H])2/C=C/C[C@H](C)C([C@@](O)(C)/C=C/[C@H]4OC(C)=O)=O)4[C@@]1=O)=C

>  <STRUCTURE_Parent_SMILES>
OC2C([C@@H](C)[C@]([C@H](CC3=CC=CC=C3)N1)([H])[C@@]([C@]([H])2/C=C/C[C@H](C)C([C@@](O)(C)/C=C/[C@H]4OC(C)=O)=O)4[C@@]1=O)=C

>  <STRUCTURE_InChI>
InChI=1/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26?,29+,30+/m0/s1/f/h31H

>  <STRUCTURE_InChIKey>
SDZRWUKZFQQKKV-FYKJWQFGDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2182

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182

$$$$

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    4.6540   -4.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6717   -4.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55535

>  <DSSTox_CID>
21024

>  <DSSTox_Generic_SID>
41024

>  <DSSTox_FileID>
331_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H44Cl2N2O5

>  <STRUCTURE_MolecularWeight>
571.5761

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl H20

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Emetine Dihydrochloride Hydrate

>  <TestSubstance_CASRN>
7083-71-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; parent [483-18-1]

>  <STRUCTURE_ChemicalName_IUPAC>
6',7',10,11-tetramethoxyemetan dihydrochloride hydrate

>  <STRUCTURE_SMILES>
COC(C(OC)=C2)=CC1=C2[C@@]3([H])N(C[C@@H]([C@@H](C[C@]5([H])C4=C(CCN5)C=C(C(OC)=C4)OC)C3)CC)CC1.Cl.Cl.O

>  <STRUCTURE_Parent_SMILES>
COC(C(OC)=C2)=CC1=C2[C@@]3([H])N(C[C@@H]([C@@H](C[C@]5([H])C4=C(CCN5)C=C(C(OC)=C4)OC)C3)CC)CC1

>  <STRUCTURE_InChI>
InChI=1/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1

>  <STRUCTURE_InChIKey>
IZTPMTAWOCEKKM-VXMYZLREBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1487

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1487

$$$$

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M  END
>  <DSSTox_RID>
55536

>  <DSSTox_CID>
20933

>  <DSSTox_Generic_SID>
40933

>  <DSSTox_FileID>
332_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H15N

>  <STRUCTURE_MolecularWeight>
173.2542

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-Methyl-4-Phenyl-1,2,3,6-tetrahydropyridine (MPTP)

>  <TestSubstance_CASRN>
28289-54-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine

>  <STRUCTURE_SMILES>
CN1CCC(C2=CC=CC=C2)=CC1

>  <STRUCTURE_Parent_SMILES>
CN1CCC(C2=CC=CC=C2)=CC1

>  <STRUCTURE_InChI>
InChI=1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

>  <STRUCTURE_InChIKey>
PLRACCBDVIHHLZ-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4788;GSE5176;GSE8030;GSE4550

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4788;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5176;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4550

$$$$

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 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <DSSTox_RID>
55537

>  <DSSTox_CID>
3550

>  <DSSTox_Generic_SID>
23550

>  <DSSTox_FileID>
333_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H27NO4S

>  <STRUCTURE_MolecularWeight>
473.5833

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Raloxifene (Ral)

>  <TestSubstance_CASRN>
84449-90-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone

>  <STRUCTURE_SMILES>
Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5

>  <STRUCTURE_Parent_SMILES>
Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5

>  <STRUCTURE_InChI>
InChI=1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

>  <STRUCTURE_InChIKey>
GZUITABIAKMVPG-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE848;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55538

>  <DSSTox_CID>
2384

>  <DSSTox_Generic_SID>
22384

>  <DSSTox_FileID>
334_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H29NO2

>  <STRUCTURE_MolecularWeight>
387.514

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
trans-Hydroxytamoxifen (TOT)

>  <TestSubstance_CASRN>
68047-06-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-{(1Z)-1-[{4-[2-(dimethylamino)ethoxy]phenyl}(phenyl)methylene]propyl}phenol

>  <STRUCTURE_SMILES>
OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C

>  <STRUCTURE_Parent_SMILES>
OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C

>  <STRUCTURE_InChI>
InChI=1/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

>  <STRUCTURE_InChIKey>
DODQJNMQWMSYGS-QPLCGJKRBG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE848;GSE3845;GSE2292

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2292

$$$$

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M  END
>  <DSSTox_RID>
55539

>  <DSSTox_CID>
2369

>  <DSSTox_Generic_SID>
22369

>  <DSSTox_FileID>
335_GEOGSE_v1a

>  <STRUCTURE_Formula>
C32H47F5O3S

>  <STRUCTURE_MolecularWeight>
606.7708

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ICI 182,789 (ICI)

>  <TestSubstance_CASRN>
129453-61-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol

>  <STRUCTURE_SMILES>
OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1

>  <STRUCTURE_Parent_SMILES>
OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1

>  <STRUCTURE_InChI>
InChI=1/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1

>  <STRUCTURE_InChIKey>
VWUXBMIQPBEWFH-WCCTWKNTBI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE848

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848

$$$$

 23 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55540

>  <DSSTox_CID>
16779

>  <DSSTox_Generic_SID>
36779

>  <DSSTox_FileID>
336_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H14O3

>  <STRUCTURE_MolecularWeight>
302.3234

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
benzo(a)pyrene diol epoxide

>  <TestSubstance_CASRN>
58917-67-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

>  <STRUCTURE_SMILES>
OC2C6C(O6)C1=C(C3=C45)C=CC4=CC=CC5=CC=C3C=C1C2O

>  <STRUCTURE_Parent_SMILES>
OC2C6C(O6)C1=C(C3=C45)C=CC4=CC=CC5=CC=C3C=C1C2O

>  <STRUCTURE_InChI>
InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <STRUCTURE_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7675;GSE2345

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7675;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2345

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55541

>  <DSSTox_Generic_SID>
40508

>  <DSSTox_FileID>
337_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interferon-alpha (IFN-alpha)

>  <TestSubstance_CASRN>
308067-63-2

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3920;GSE4134

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4134

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55542

>  <DSSTox_Generic_SID>
37157

>  <DSSTox_FileID>
338_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interferon-beta (IFN-beta)

>  <TestSubstance_CASRN>
74899-71-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3920;GSE1552;GSE10655;GSE383;GSE11449

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10655;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE383;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -0.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -3.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -4.6595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255   -5.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  2  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55543

>  <DSSTox_CID>
17680

>  <DSSTox_Generic_SID>
37680

>  <DSSTox_FileID>
339_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H18FN3O3

>  <STRUCTURE_MolecularWeight>
319.3308

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Norfloxacin

>  <TestSubstance_CASRN>
70458-96-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1C(C(O)=O)=CN(CC)C2=CC(N3CCNCC3)=C(F)C=C12

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(O)=O)=CN(CC)C2=CC(N3CCNCC3)=C(F)C=C12

>  <STRUCTURE_InChI>
InChI=1/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/f/h22H

>  <STRUCTURE_InChIKey>
OGJPXUAPXNRGGI-QWOVJGMICW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4367;GSE4368;GSE4369

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4367;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4368;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4369

$$$$

  4  2  0  0  0  0  0  0  0  0999 V2000
    4.1824   -0.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
55544

>  <DSSTox_CID>
121

>  <DSSTox_Generic_SID>
20121

>  <DSSTox_FileID>
340_GEOGSE_v1a

>  <STRUCTURE_Formula>
N3Na

>  <STRUCTURE_MolecularWeight>
65.0099

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium Azide

>  <TestSubstance_CASRN>
26628-22-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium azide

>  <STRUCTURE_SMILES>
[Na+].[N-]=[N+]=[N-]

>  <STRUCTURE_InChI>
InChI=1/N3.Na/c1-3-2;/q-1;+1

>  <STRUCTURE_InChIKey>
PXIPVTKHYLBLMZ-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4372;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4372;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55545

>  <DSSTox_Generic_SID>
40467

>  <DSSTox_FileID>
341_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Edema toxin (EdTx)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4712;GSE9184

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4712;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9184

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.0018   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -4.6082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9944    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -2.3134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    0.0000    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  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
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55546

>  <DSSTox_CID>
12143

>  <DSSTox_Generic_SID>
32179

>  <DSSTox_FileID>
342_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H5Cl5

>  <STRUCTURE_MolecularWeight>
326.4331

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PCB126

>  <TestSubstance_CASRN>
57465-28-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
PCB 126

>  <STRUCTURE_ChemicalName_IUPAC>
3,3',4,4',5-pentachlorobiphenyl

>  <STRUCTURE_SMILES>
ClC1=C(Cl)C(Cl)=CC(C2=CC(Cl)=C(Cl)C=C2)=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(Cl)C(Cl)=CC(C2=CC(Cl)=C(Cl)C=C2)=C1

>  <STRUCTURE_InChI>
InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

>  <STRUCTURE_InChIKey>
REHONNLQRWTIFF-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5789

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789

$$$$

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.9992   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -4.6051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3221   -2.3119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9890   -4.6051    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  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
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55547

>  <DSSTox_CID>
12180

>  <DSSTox_Generic_SID>
32180

>  <DSSTox_FileID>
343_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H4Cl6

>  <STRUCTURE_MolecularWeight>
360.8782

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PCB153

>  <TestSubstance_CASRN>
35065-27-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
PCB 153

>  <STRUCTURE_ChemicalName_IUPAC>
2,2',4,4',5,5'-hexachlorobiphenyl

>  <STRUCTURE_SMILES>
ClC1=C(Cl)C=C(Cl)C(C2=C(Cl)C=C(Cl)C(Cl)=C2)=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(Cl)C=C(Cl)C(C2=C(Cl)C=C(Cl)C(Cl)=C2)=C1

>  <STRUCTURE_InChI>
InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <STRUCTURE_InChIKey>
MVWHGTYKUMDIHL-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5789

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789

$$$$

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5883   -3.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4126   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1401   -2.5227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -4.5244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.1188    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  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  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 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  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
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55548

>  <DSSTox_CID>
10066

>  <DSSTox_Generic_SID>
30066

>  <DSSTox_FileID>
344_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H3Cl5O

>  <STRUCTURE_MolecularWeight>
340.4166

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3,4,7,8-pentachlorodibenzofuran  (PeCDF)

>  <TestSubstance_CASRN>
57117-31-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3,4,7,8-pentachlorodibenzo[b,d]furan

>  <STRUCTURE_SMILES>
ClC3=CC1=C(C(Cl)=C3Cl)OC2=C1C=C(Cl)C(Cl)=C2

>  <STRUCTURE_Parent_SMILES>
ClC3=CC1=C(C(Cl)=C3Cl)OC2=C1C=C(Cl)C(Cl)=C2

>  <STRUCTURE_InChI>
InChI=1/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

>  <STRUCTURE_InChIKey>
OGBQILNBLMPPDP-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE5789

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789

$$$$

 29 32  0  0  1  0  0  0  0  0999 V2000
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    3.4225   -5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -4.6503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5634   -3.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5634   -2.6728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55549

>  <DSSTox_CID>
2419

>  <DSSTox_Generic_SID>
22419

>  <DSSTox_FileID>
345_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H28O5

>  <STRUCTURE_MolecularWeight>
360.444

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
aldosterone

>  <TestSubstance_CASRN>
52-39-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O

>  <STRUCTURE_InChI>
InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

>  <STRUCTURE_InChIKey>
PQSUYGKTWSAVDQ-ZVIOFETBBV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE3440;GSE434;GSE678

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE678

$$$$

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M  END
>  <DSSTox_RID>
55550

>  <DSSTox_CID>
17044

>  <DSSTox_Generic_SID>
37044

>  <DSSTox_FileID>
346_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H19N3O5S

>  <STRUCTURE_MolecularWeight>
365.4042

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
amoxicillin

>  <TestSubstance_CASRN>
26787-78-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=[C@]([C@@H]3N([C@@H]2SC(C)3C)C([C@H]2NC([C@@H](C1=CC=C(C=C1)O)N)=O)=O)O

>  <STRUCTURE_Parent_SMILES>
O=[C@]([C@@H]3N([C@@H]2SC(C)3C)C([C@H]2NC([C@@H](C1=CC=C(C=C1)O)N)=O)=O)O

>  <STRUCTURE_InChI>
InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1/f/h18,23H

>  <STRUCTURE_InChIKey>
LSQZJLSUYDQPKJ-VLWBPTPADT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE2354

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2354

$$$$

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M  END
>  <DSSTox_RID>
55551

>  <DSSTox_CID>
2601

>  <DSSTox_Generic_SID>
22601

>  <DSSTox_FileID>
347_GEOGSE_v1a

>  <STRUCTURE_Formula>
C47H73NO17

>  <STRUCTURE_MolecularWeight>
924.079

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amphotericin B

>  <TestSubstance_CASRN>
1397-89-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

>  <STRUCTURE_SMILES>
O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2

>  <STRUCTURE_Parent_SMILES>
O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2

>  <STRUCTURE_InChI>
InChI=1/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1/f/h59H

>  <STRUCTURE_InChIKey>
APKFDSVGJQXUKY-YQFBPWLTDP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10505;GSE5014;GSE12055

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10505;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12055

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55552

>  <DSSTox_Generic_SID>
36778

>  <DSSTox_FileID>
348_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
angiotensin II

>  <TestSubstance_CASRN>
11128-99-7

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
octapeptide, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1548;GSE1030;GSE10648;GSE5240

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1548;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5240

$$$$

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M  END
>  <DSSTox_RID>
55553

>  <DSSTox_CID>
2725

>  <DSSTox_Generic_SID>
22725

>  <DSSTox_FileID>
349_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H20N6O3

>  <STRUCTURE_MolecularWeight>
440.454

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Candesartan

>  <TestSubstance_CASRN>
139481-59-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid

>  <STRUCTURE_SMILES>
OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45

>  <STRUCTURE_Parent_SMILES>
OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45

>  <STRUCTURE_InChI>
InChI=1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/f/h26,31H

>  <STRUCTURE_InChIKey>
HTQMVQVXFRQIKW-NEQLIHFBCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2739;GSE4206;GSE10648

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2739;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55554

>  <DSSTox_Generic_SID>
40427

>  <DSSTox_FileID>
350_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Bone morphogentic protein-2 (BMP-2)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2559

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2559

$$$$

  3  2  0  0  0  0  0  0  0  0999 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 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
>  <DSSTox_RID>
55555

>  <DSSTox_CID>
7028

>  <DSSTox_Generic_SID>
27028

>  <DSSTox_FileID>
351_GEOGSE_v1a

>  <STRUCTURE_Formula>
CO2

>  <STRUCTURE_MolecularWeight>
44.0095

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbon Dioxide (CO2)

>  <TestSubstance_CASRN>
124-38-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dioxomethane

>  <STRUCTURE_SMILES>
O=C=O

>  <STRUCTURE_Parent_SMILES>
O=C=O

>  <STRUCTURE_InChI>
InChI=1/CO2/c2-1-3

>  <STRUCTURE_InChIKey>
CURLTUGMZLYLDI-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3161;GSE8900;GSE1193;GSE1194;GSE1203;GSE1204

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3161;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1194;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1203;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1204

$$$$

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M  END
>  <DSSTox_RID>
55556

>  <DSSTox_CID>
3019

>  <DSSTox_Generic_SID>
23019

>  <DSSTox_FileID>
352_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H11NO2

>  <STRUCTURE_MolecularWeight>
141.1677

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethosuximide

>  <TestSubstance_CASRN>
77-67-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-ethyl-3-methylpyrrolidine-2,5-dione

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

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

>  <STRUCTURE_InChI>
InChI=1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/f/h8H

>  <STRUCTURE_InChIKey>
HAPOVYFOVVWLRS-FZOZFQFYCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7199

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7199

$$$$

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M  END
>  <DSSTox_RID>
55557

>  <DSSTox_CID>
74

>  <DSSTox_Generic_SID>
20074

>  <DSSTox_FileID>
353_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H17NO2

>  <STRUCTURE_MolecularWeight>
171.2368

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
gabapentin (GBP)

>  <TestSubstance_CASRN>
60142-96-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[1-(aminomethyl)cyclohexyl]acetic acid

>  <STRUCTURE_SMILES>
NCC1(CC(=O)O)CCCCC1

>  <STRUCTURE_Parent_SMILES>
NCC1(CC(=O)O)CCCCC1

>  <STRUCTURE_InChI>
InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
UGJMXCAKCUNAIE-WXRBYKJCCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7202

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7202

$$$$

 10  9  0  0  1  0  0  0  0  0999 V2000
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    3.4574   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -3.3260    0.0000 N   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
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55558

>  <DSSTox_CID>
3100

>  <DSSTox_Generic_SID>
23100

>  <DSSTox_FileID>
354_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H10N2O3

>  <STRUCTURE_MolecularWeight>
146.1445

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
L-Glutamine

>  <TestSubstance_CASRN>
56-85-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
L-glutamine

>  <STRUCTURE_SMILES>
NC(=O)CCC(N)C(O)=O

>  <STRUCTURE_Parent_SMILES>
NC(=O)CCC(N)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2

>  <STRUCTURE_InChIKey>
ZDXPYRJPNDTMRX-ISQTXBHGDW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE404;GSE7947

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE404;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7947

$$$$

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.1443   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.0145    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
M  END
>  <DSSTox_RID>
55559

>  <DSSTox_CID>
7044

>  <DSSTox_Generic_SID>
41124

>  <DSSTox_FileID>
355_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H3NaO2

>  <STRUCTURE_MolecularWeight>
82.0338

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
short chain fatty acids (SCFA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of sodium acetate (70%); sodium propionate (20%); sodium butyrate (10%); structure shown sodium acetate

>  <STRUCTURE_ChemicalName_IUPAC>
sodium acetate

>  <STRUCTURE_SMILES>
O=C(C)[O-].[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(C)O

>  <STRUCTURE_InChI>
InChI=1/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.Na/q-1;m

>  <STRUCTURE_InChIKey>
VMHLLURERBWHNL-RPVRMOGJCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8047

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8047

$$$$

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.2879   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2879   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1296   -2.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9886   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1296   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8303   -4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6720   -3.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310   -4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310   -5.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -0.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -3.9935    0.0000 N   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
  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  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
 16 19  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55560

>  <DSSTox_CID>
21068

>  <DSSTox_Generic_SID>
41068

>  <DSSTox_FileID>
356_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H20N4O3

>  <STRUCTURE_MolecularWeight>
376.4085

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MS-275

>  <TestSubstance_CASRN>
209783-80-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pyridin-3-ylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate

>  <STRUCTURE_SMILES>
O=C(NCC2=CC=C(C(NC3=C(N)C=CC=C3)=O)C=C2)OCC1=CN=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NCC2=CC=C(C(NC3=C(N)C=CC=C3)=O)C=C2)OCC1=CN=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)/f/h24-25H

>  <STRUCTURE_InChIKey>
INVTYAOGFAGBOE-XBXBPLPCCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9247

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55561

>  <DSSTox_Generic_SID>
37646

>  <DSSTox_FileID>
357_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-1beta (IL-1b)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5054;GSE6119;GSE2676

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5054;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6119;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676

$$$$

 15 15  0  0  1  0  0  0  0  0999 V2000
    3.3674   -2.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6890   -0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.7261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0410   -2.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0510   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   -2.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -3.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -5.3115    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  8  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55562

>  <DSSTox_CID>
20526

>  <DSSTox_Generic_SID>
40526

>  <DSSTox_FileID>
358_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H15NO4

>  <STRUCTURE_MolecularWeight>
213.2304

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
kainic acid

>  <TestSubstance_CASRN>
487-79-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-L-proline

>  <STRUCTURE_SMILES>
O=[C@](O)[C@@H]1[C@@H](CC(O)=O)[C@@H]([C@](C)=C)CN1

>  <STRUCTURE_Parent_SMILES>
O=[C@](O)[C@@H]1[C@@H](CC(O)=O)[C@@H]([C@](C)=C)CN1

>  <STRUCTURE_InChI>
InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H

>  <STRUCTURE_InChIKey>
VLSMHEGGTFMBBZ-WODSAOQMDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8946;GSE8947

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8947

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55563

>  <DSSTox_Generic_SID>
40878

>  <DSSTox_FileID>
359_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Lipopolysaccharride (LPS)-binding protein

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1098

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1098

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55564

>  <DSSTox_Generic_SID>
40884

>  <DSSTox_FileID>
360_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
mycotoxin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5734

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5734

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55565

>  <DSSTox_Generic_SID>
40889

>  <DSSTox_FileID>
361_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
neuregulin 1 beta

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1094

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1094

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
    4.4706   -1.1221    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3278   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55566

>  <DSSTox_CID>
3787

>  <DSSTox_Generic_SID>
23787

>  <DSSTox_FileID>
362_GEOGSE_v1a

>  <STRUCTURE_Formula>
NiO4S

>  <STRUCTURE_MolecularWeight>
154.756

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nickel sulfate

>  <TestSubstance_CASRN>
7786-81-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
nickel(2+) sulfate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Ni+2]

>  <STRUCTURE_InChI>
InChI=1/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fNi.O4S/qm;-2

>  <STRUCTURE_InChIKey>
LGQLOGILCSXPEA-JREQEGMCCQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7938;GSE7613;GSE7940

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7938;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7613;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7940

$$$$

 26 29  0  0  1  0  0  0  0  0999 V2000
    3.4456   -3.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9102   -1.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55567

>  <DSSTox_CID>
3399

>  <DSSTox_Generic_SID>
23399

>  <DSSTox_FileID>
363_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H30O3

>  <STRUCTURE_MolecularWeight>
306.4397

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxandrolone

>  <TestSubstance_CASRN>
53-39-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-hydroxy-4a,6a,7-trimethyltetradecahydroindeno[4,5-h]isochromen-2(1H)-one

>  <STRUCTURE_SMILES>
[C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C

>  <STRUCTURE_Parent_SMILES>
[C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C

>  <STRUCTURE_InChI>
InChI=1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
QSLJIVKCVHQPLV-PEMPUTJUBY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1764

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1764

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55568

>  <DSSTox_Generic_SID>
37682

>  <DSSTox_FileID>
364_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
pituitary adenylate cyclase-activating polypeptide (PACAP)

>  <TestSubstance_CASRN>
137061-48-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7406

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7406

$$$$

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M  END
>  <DSSTox_RID>
55569

>  <DSSTox_CID>
21057

>  <DSSTox_Generic_SID>
41057

>  <DSSTox_FileID>
365_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H40O5

>  <STRUCTURE_MolecularWeight>
432.5928

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
latanoprost free acid

>  <TestSubstance_CASRN>
130209-82-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate

>  <STRUCTURE_SMILES>
O[C@@H](C2)[C@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](CC[C@@H](O)CCC1=CC=CC=C1)[C@@H]2O

>  <STRUCTURE_Parent_SMILES>
O[C@@H](C2)[C@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](CC[C@@H](O)CCC1=CC=CC=C1)[C@@H]2O

>  <STRUCTURE_InChI>
InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1

>  <STRUCTURE_InChIKey>
GGXICVAJURFBLW-CEYXHVGTBB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE492

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE492

$$$$

 25 25  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55570

>  <DSSTox_CID>
2946

>  <DSSTox_Generic_SID>
22946

>  <DSSTox_FileID>
366_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H34O5

>  <STRUCTURE_MolecularWeight>
354.481

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
prostaglandin F2alpha

>  <TestSubstance_CASRN>
551-11-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid

>  <STRUCTURE_SMILES>
O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC

>  <STRUCTURE_Parent_SMILES>
O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC

>  <STRUCTURE_InChI>
InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h24H

>  <STRUCTURE_InChIKey>
PXGPLTODNUVGFL-VNPGCWOVDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE492;GSE7971

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE492;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7971

$$$$

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M  END
>  <DSSTox_RID>
55571

>  <DSSTox_CID>
20520

>  <DSSTox_Generic_SID>
40520

>  <DSSTox_FileID>
367_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H16INO2

>  <STRUCTURE_MolecularWeight>
321.1547

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,5-dimethoxy 4-iodoamphetamine (DOI)

>  <TestSubstance_CASRN>
64584-34-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine

>  <STRUCTURE_SMILES>
NC(C)CC1=CC(OC)=C(I)C=C1OC

>  <STRUCTURE_Parent_SMILES>
NC(C)CC1=CC(OC)=C(I)C=C1OC

>  <STRUCTURE_InChI>
InChI=1/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3

>  <STRUCTURE_InChIKey>
BGMZUEKZENQUJY-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE138

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE138

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55572

>  <DSSTox_Generic_SID>
41050

>  <DSSTox_FileID>
368_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-6 (IL-6)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE411;GSE369;GSE5589

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE411;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE369;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5589

$$$$

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.3042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9263   -3.9920    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55573

>  <DSSTox_CID>
17072

>  <DSSTox_Generic_SID>
37072

>  <DSSTox_FileID>
369_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H15NaO2

>  <STRUCTURE_MolecularWeight>
166.1933

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sodium valproate

>  <TestSubstance_CASRN>
1069-66-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [99-66-1]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium 2-propylpentanoate

>  <STRUCTURE_SMILES>
O=C(C(CCC)CCC)[O-].[Na+]

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

>  <STRUCTURE_InChI>
InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/fC8H15O2.Na/q-1;m

>  <STRUCTURE_InChIKey>
AEQFSUDEHCCHBT-SKMAPJTGCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE7200

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7200

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3184   -1.1585    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    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  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55574

>  <DSSTox_CID>
15102

>  <DSSTox_Generic_SID>
35102

>  <DSSTox_FileID>
370_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H10Sn

>  <STRUCTURE_MolecularWeight>
164.8215

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trimethyltin (TMT)

>  <TestSubstance_CASRN>
1631-73-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
trimethylstannane

>  <STRUCTURE_SMILES>
C[SnH](C)C

>  <STRUCTURE_InChI>
InChI=1/3CH3.Sn.H/h3*1H3;;/rC3H10Sn/c1-4(2)3/h4H,1-3H3

>  <STRUCTURE_InChIKey>
UKHQRARQNZOXRL-CSBWYWJDAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5073

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5073

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.7583   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -3.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0092    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4522   -1.3395    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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55575

>  <DSSTox_CID>
21153

>  <DSSTox_Generic_SID>
41153

>  <DSSTox_FileID>
371_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H11NO2

>  <STRUCTURE_MolecularWeight>
129.157

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vigabatrin (VGB)

>  <TestSubstance_CASRN>
60643-86-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-aminohex-5-enoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
PJDFLNIOAUIZSL-FZOZFQFYCQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7203

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7203

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55576

>  <DSSTox_Generic_SID>
40808

>  <DSSTox_FileID>
372_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
adrenocorticotropic hormone (ACTH)

>  <TestSubstance_CASRN>
9002-60-2

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6216

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6216

$$$$

 24 28  0  0  0  0  0  0  0  0999 V2000
    6.7674   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6244   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -2.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -5.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -4.6537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6244   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -3.5742    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4814   -5.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
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  3  6  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55577

>  <DSSTox_CID>
36

>  <DSSTox_Generic_SID>
20036

>  <DSSTox_FileID>
373_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H12O7

>  <STRUCTURE_MolecularWeight>
328.273

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Aflatoxin

>  <TestSubstance_CASRN>
1402-68-2

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of aflatoxins; structure shown G1 [1165-39-5]

>  <STRUCTURE_ChemicalName_IUPAC>
5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione

>  <STRUCTURE_SMILES>
O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1

>  <STRUCTURE_InChI>
InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3

>  <STRUCTURE_InChIKey>
XWIYFDMXXLINPU-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8603

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8603

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55578

>  <DSSTox_Generic_SID>
41176

>  <DSSTox_FileID>
374_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Bovine Growth Horomone (bGH)

>  <TestSubstance_CASRN>
66419-50-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2492;GSE2494;GSE2496

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2492;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2494;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2496

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55579

>  <DSSTox_Generic_SID>
30857

>  <DSSTox_FileID>
375_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cimicfuga racemosa (black cohosh)

>  <TestSubstance_CASRN>
84776-26-1

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
extract of Cimicfuga racemosa (black cohosh) containing triterpenoid saponins

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6800

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6800

$$$$

 27 28  0  0  0  0  0  0  0  0999 V2000
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   13.8331   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3789   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9085   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6871   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9792   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55580

>  <DSSTox_CID>
1421

>  <DSSTox_Generic_SID>
31077

>  <DSSTox_FileID>
376_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H20O6

>  <STRUCTURE_MolecularWeight>
368.3799

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Curcumin

>  <TestSubstance_CASRN>
458-37-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1E,6E)-1,7-bis[4-hydroxy-3-(methyloxy)phenyl]hepta-1,6-diene-3,5-dione

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

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

>  <STRUCTURE_InChI>
InChI=1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

>  <STRUCTURE_InChIKey>
VFLDPWHFBUODDF-FCXRPNKRBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10684

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10684

$$$$

 33 35  0  0  1  0  0  0  0  0999 V2000
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   13.8197   -5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55581

>  <DSSTox_CID>
822

>  <DSSTox_Generic_SID>
20822

>  <DSSTox_FileID>
377_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H22N8O5

>  <STRUCTURE_MolecularWeight>
454.4393

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methotrexate

>  <TestSubstance_CASRN>
59-05-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid

>  <STRUCTURE_SMILES>
NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C

>  <STRUCTURE_Parent_SMILES>
NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C

>  <STRUCTURE_InChI>
InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/f/h25,29,32H,21-22H2

>  <STRUCTURE_InChIKey>
FBOZXECLQNJBKD-SGDZJVHDDX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3495;GSE10255;GSE6361;GSE6360;GSE8858;GSE11440;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10255;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6361;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6360;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3292   -1.1518    0.0000 Se  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
    0.0000   -1.1518    0.0000 O   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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
55582

>  <DSSTox_CID>
20550

>  <DSSTox_Generic_SID>
40550

>  <DSSTox_FileID>
378_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH4O2Se

>  <STRUCTURE_MolecularWeight>
127.0013

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methylseleninic acid

>  <TestSubstance_CASRN>
28274-57-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methaneseleninic acid

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

>  <STRUCTURE_InChI>
InChI=1/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/f/h2H

>  <STRUCTURE_InChIKey>
UEQANLFPOFICBH-QEZKKOIZCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3924

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3924

$$$$

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55583

>  <DSSTox_CID>
3309

>  <DSSTox_Generic_SID>
23309

>  <DSSTox_FileID>
379_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H25NO3

>  <STRUCTURE_MolecularWeight>
267.3639

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metoprolol

>  <TestSubstance_CASRN>
51384-51-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[(1-methylethyl)amino]-3-({4-[2-(methyloxy)ethyl]phenyl}oxy)propan-2-ol

>  <STRUCTURE_SMILES>
C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1

>  <STRUCTURE_Parent_SMILES>
C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1

>  <STRUCTURE_InChI>
InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

>  <STRUCTURE_InChIKey>
IUBSYMUCCVWXPE-UHFFFAOYAN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE3356

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3356

$$$$

 29 32  0  0  0  0  0  0  0  0999 V2000
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 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
55584

>  <DSSTox_CID>
20556

>  <DSSTox_Generic_SID>
40556

>  <DSSTox_FileID>
380_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H25F2NO4

>  <STRUCTURE_MolecularWeight>
405.435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nebivolol

>  <TestSubstance_CASRN>
99200-09-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]

>  <STRUCTURE_SMILES>
FC2=CC=C(C(CC3)=C2)OC3C(O)CNCC(O)C1OC(C=CC(F)=C4)=C4CC1

>  <STRUCTURE_Parent_SMILES>
FC2=CC=C(C(CC3)=C2)OC3C(O)CNCC(O)C1OC(C=CC(F)=C4)=C4CC1

>  <STRUCTURE_InChI>
InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

>  <STRUCTURE_InChIKey>
KOHIRBRYDXPAMZ-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3356

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3356

$$$$

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.3866   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55585

>  <DSSTox_CID>
21070

>  <DSSTox_Generic_SID>
41070

>  <DSSTox_FileID>
381_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H20O6

>  <STRUCTURE_MolecularWeight>
320.3371

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mycophenolic acid

>  <TestSubstance_CASRN>
24280-93-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

>  <STRUCTURE_SMILES>
O=C(OC2)C1=C2C(C)=C(OC)C(C/C=C(C)/CCC(O)=O)=C1O

>  <STRUCTURE_Parent_SMILES>
O=C(OC2)C1=C2C(C)=C(OC)C(C/C=C(C)/CCC(O)=O)=C1O

>  <STRUCTURE_InChI>
InChI=1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/f/h18H

>  <STRUCTURE_InChIKey>
HPNSFSBZBAHARI-NMYHMHKZDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7626

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7626

$$$$

 24 27  0  0  1  0  0  0  0  0999 V2000
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    6.9182   -3.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
>  <DSSTox_RID>
55586

>  <DSSTox_CID>
2374

>  <DSSTox_Generic_SID>
22374

>  <DSSTox_FileID>
382_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H24O3

>  <STRUCTURE_MolecularWeight>
288.3814

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-hydroxyestradiol (4OHE2)

>  <TestSubstance_CASRN>
5976-61-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-estra-1,3,5(10)-triene-3,4,17-triol

>  <STRUCTURE_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3

>  <STRUCTURE_InChI>
InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

>  <STRUCTURE_InChIKey>
QOZFCKXEVSGWGS-ZHIYBZGJBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3625

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3625

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  RAD  1   2   2
M  END
>  <DSSTox_RID>
55587

>  <DSSTox_CID>
938

>  <DSSTox_Generic_SID>
20938

>  <DSSTox_FileID>
383_GEOGSE_v1a

>  <STRUCTURE_Formula>
NO

>  <STRUCTURE_MolecularWeight>
30.0061

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nitric oxide (NO)

>  <TestSubstance_CASRN>
10102-43-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
free radical

>  <STRUCTURE_ChemicalName_IUPAC>
nitric oxide

>  <STRUCTURE_SMILES>
O=[N]

>  <STRUCTURE_InChI>
InChI=1/NO/c1-2

>  <STRUCTURE_InChIKey>
MWUXSHHQAYIFBG-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9398;GSE4228

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9398;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4228

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  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
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
55588

>  <DSSTox_CID>
1120

>  <DSSTox_Generic_SID>
21120

>  <DSSTox_FileID>
384_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H9NS

>  <STRUCTURE_MolecularWeight>
163.2395

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenylethyl Isothiocyanate

>  <TestSubstance_CASRN>
2257-09-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2-isothiocyanatoethyl)benzene

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

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

>  <STRUCTURE_InChI>
InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

>  <STRUCTURE_InChIKey>
IZJDOKYDEWTZSO-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6917

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6917

$$$$

 23 24  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55589

>  <DSSTox_CID>
3216

>  <DSSTox_Generic_SID>
23216

>  <DSSTox_FileID>
385_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H12I3NO4

>  <STRUCTURE_MolecularWeight>
650.9735

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,5,3'-Triiodothyronine (T3)

>  <TestSubstance_CASRN>
6893-02-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine

>  <STRUCTURE_SMILES>
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2

>  <STRUCTURE_Parent_SMILES>
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2

>  <STRUCTURE_InChI>
InChI=1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1/f/h21H

>  <STRUCTURE_InChIKey>
AUYYCJSJGJYCDS-YROMPDBNDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2490;GSE7057;GSE6964;GSE7051;GSE4345;GSE602;GSE3405;GSE3462

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3405;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3462

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -1.0616    0.0000 O   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  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55590

>  <DSSTox_CID>
21148

>  <DSSTox_Generic_SID>
41148

>  <DSSTox_FileID>
386_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6N2O2

>  <STRUCTURE_MolecularWeight>
138.124

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
urocanic acid

>  <TestSubstance_CASRN>
104-98-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

>  <STRUCTURE_SMILES>
O=C(O)/C=C/C1=CNC=N1

>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C/C1=CNC=N1

>  <STRUCTURE_InChI>
InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H

>  <STRUCTURE_InChIKey>
LOIYMIARKYCTBW-MPWCUDEVDJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8760

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8760

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55591

>  <DSSTox_Generic_SID>
40809

>  <DSSTox_FileID>
387_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Agaricus biazei

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3983

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3983

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55592

>  <DSSTox_Generic_SID>
40841

>  <DSSTox_FileID>
388_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Early Growth Factor-1

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE2299

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2299

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55593

>  <DSSTox_Generic_SID>
40506

>  <DSSTox_FileID>
389_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-1 (IL-1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE440;GSE9120;GSE973

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9120;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE973

$$$$

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.3208   -3.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -3.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    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  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
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
55594

>  <DSSTox_CID>
3129

>  <DSSTox_Generic_SID>
23129

>  <DSSTox_FileID>
390_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H8N4

>  <STRUCTURE_MolecularWeight>
160.1759

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hydralazine

>  <TestSubstance_CASRN>
86-54-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-hydrazinophthalazine

>  <STRUCTURE_SMILES>
C1=CC=C2C(=C1)C(NN)=NN=C2

>  <STRUCTURE_Parent_SMILES>
C1=CC=C2C(=C1)C(NN)=NN=C2

>  <STRUCTURE_InChI>
InChI=1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
RPTUSVTUFVMDQK-WXRBYKJCCB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE8604;GSE6304;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 21 18  0  0  0  0  0  0  0  0999 V2000
    3.4576   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4576   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2543   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068   -1.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   -1.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2543   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5594   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5594   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -3.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  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  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55595

>  <DSSTox_CID>
21062

>  <DSSTox_Generic_SID>
41062

>  <DSSTox_FileID>
391_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H30MgO4

>  <STRUCTURE_MolecularWeight>
310.712

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Mg

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
magnesium valproate

>  <TestSubstance_CASRN>
62959-43-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [99-66-1]

>  <STRUCTURE_ChemicalName_IUPAC>
magnesium bis(2-propylpentanoate)

>  <STRUCTURE_SMILES>
O=C(C(CCC)CCC)[O-].O=C(C(CCC)CCC)[O-].[Mg+2]

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

>  <STRUCTURE_InChI>
InChI=1/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2/f2C8H15O2.Mg/q2*-1;m

>  <STRUCTURE_InChIKey>
LKLLHOIUJVEAGU-NLNNAMLTCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8604;GSE6304

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304

$$$$

 57 60  0  0  1  0  0  0  0  0999 V2000
   21.6550   -3.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6550   -5.2461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5291   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8279   -9.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8279  -13.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8048   -5.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5291   -1.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778   -9.8454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8279  -11.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5291   -5.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5291   -7.2103    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.8048   -7.2103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8279   -7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7021  -13.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8048   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -9.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   -7.8811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7021  -11.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -11.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778   -7.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5522  -13.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8048   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522  -11.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6550   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7021   -9.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -13.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2295   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3793   -7.8811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5522   -9.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036  -13.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3793   -3.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024   -9.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2534  -13.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9307   -5.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9546   -7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7021   -7.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7021  -15.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778   -5.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024  -13.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3793   -9.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024  -11.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765  -11.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036  -11.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55596

>  <DSSTox_CID>
16730

>  <DSSTox_Generic_SID>
36730

>  <DSSTox_FileID>
392_GEOGSE_v1a

>  <STRUCTURE_Formula>
C37H60N4O16

>  <STRUCTURE_MolecularWeight>
816.8895

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
tunicamycin

>  <TestSubstance_CASRN>
11089-65-9

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of tunicamycins; structure shown tunicamycin II [66081-37-6], stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{2-[(3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide

>  <STRUCTURE_SMILES>
O=C(NC2=O)N(C=C2)[C@H]1[C@H](O)[C@H](O)C(C(O)C[C@H]3O[C@@H](O[C@H](O[C@@H](CO)[C@@H]4O)[C@@H](NC(C)=O)[C@@H]4O)[C@H](NC(\C=C/CCCCCCCCC(C)C)=O)[C@@H](O)[C@H]3O)O1

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=O)N(C=C2)[C@H]1[C@H](O)[C@H](O)C(C(O)C[C@H]3O[C@@H](O[C@H](O[C@@H](CO)[C@@H]4O)[C@@H](NC(C)=O)[C@@H]4O)[C@H](NC(\C=C/CCCCCCCCC(C)C)=O)[C@@H](O)[C@H]3O)O1

>  <STRUCTURE_InChI>
InChI=1/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11-/t20?,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33?,34-,35+,36+/m1/s1/f/h38-40H

>  <STRUCTURE_InChIKey>
YJQCOFNZVFGCAF-FGGOSYMFDF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2082;GSE8682

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2082;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8682

$$$$

 14 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839   -1.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6942   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   -1.3329    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  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 14  1  0  0  0  0
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 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>
55597

>  <DSSTox_CID>
21044

>  <DSSTox_Generic_SID>
41044

>  <DSSTox_FileID>
393_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H20N2O2

>  <STRUCTURE_MolecularWeight>
200.278

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N,N'-hexamethylene-bis-acetamide  (HMBA)

>  <TestSubstance_CASRN>
3073-59-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-hexane-1,6-diyldiacetamide

>  <STRUCTURE_SMILES>
O=C(C)NCCCCCCNC(C)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C)NCCCCCCNC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)/f/h11-12H

>  <STRUCTURE_InChIKey>
BNQSTAOJRULKNX-WYCIUFAECE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2217

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2217

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55598

>  <DSSTox_Generic_SID>
39678

>  <DSSTox_FileID>
394_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Erythropoietin (EPO)

>  <TestSubstance_CASRN>
11096-26-7

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
glycoprotein horomone

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6260;GSE1999

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6260;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1999

$$$$

 15 15  0  0  1  0  0  0  0  0999 V2000
    3.9895   -2.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2998   -2.3790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -3.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9382   -4.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -3.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3103   -2.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55599

>  <DSSTox_CID>
21052

>  <DSSTox_Generic_SID>
41052

>  <DSSTox_FileID>
395_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H18O5S

>  <STRUCTURE_MolecularWeight>
238.3012

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isopropyl beta-D-1-thiogalactopyranoside (IPTG)

>  <TestSubstance_CASRN>
367-93-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
propan-2-yl 1-thio-beta-D-galactopyranoside

>  <STRUCTURE_SMILES>
O[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)[C@@H]1SC(C)C

>  <STRUCTURE_Parent_SMILES>
O[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)[C@@H]1SC(C)C

>  <STRUCTURE_InChI>
InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

>  <STRUCTURE_InChIKey>
BPHPUYQFMNQIOC-NXRLNHOXBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

 20 20  0  0  1  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
55600

>  <DSSTox_CID>
265

>  <DSSTox_Generic_SID>
20265

>  <DSSTox_FileID>
396_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H12Cl2N2O5

>  <STRUCTURE_MolecularWeight>
323.1294

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloramphenicol

>  <TestSubstance_CASRN>
56-75-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1/f/h14H

>  <STRUCTURE_InChIKey>
WIIZWVCIJKGZOK-TUYINDPHDP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440;GSE822

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE822

$$$$

 51 53  0  0  1  0  0  0  0  0999 V2000
    5.9322   -7.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -7.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -3.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0095   -5.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7230   -2.0729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -5.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.3548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55601

>  <DSSTox_CID>
2991

>  <DSSTox_Generic_SID>
22991

>  <DSSTox_FileID>
397_GEOGSE_v1a

>  <STRUCTURE_Formula>
C37H67NO13

>  <STRUCTURE_MolecularWeight>
733.9268

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Erythromycin

>  <TestSubstance_CASRN>
114-07-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione

>  <STRUCTURE_SMILES>
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O

>  <STRUCTURE_Parent_SMILES>
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O

>  <STRUCTURE_InChI>
InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <STRUCTURE_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55602

>  <DSSTox_CID>
21045

>  <DSSTox_Generic_SID>
41045

>  <DSSTox_FileID>
398_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H37N3O13

>  <STRUCTURE_MolecularWeight>
527.5201

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hygromycin B

>  <TestSubstance_CASRN>
31282-04-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3'R,3aS,4S,4'S,5'R,6R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol

>  <STRUCTURE_SMILES>
O[C@H]([C@@H](O)[C@H]2O)C1(O[C@@H]2[C@@H](CO)N)O[C@@H]([C@H]3O1)[C@@H](O[C@H](CO)[C@@H]3O)O[C@H]([C@@H](O)[C@H](N)C4)[C@H](O)[C@H]4NC

>  <STRUCTURE_Parent_SMILES>
O[C@H]([C@@H](O)[C@H]2O)C1(O[C@@H]2[C@@H](CO)N)O[C@@H]([C@H]3O1)[C@@H](O[C@H](CO)[C@@H]3O)O[C@H]([C@@H](O)[C@H](N)C4)[C@H](O)[C@H]4NC

>  <STRUCTURE_InChI>
InChI=1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1

>  <STRUCTURE_InChIKey>
GRRNUXAQVGOGFE-UKKLBUEABS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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 14 15  1  6  0  0  0
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 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
>  <DSSTox_RID>
55603

>  <DSSTox_CID>
3184

>  <DSSTox_Generic_SID>
23184

>  <DSSTox_FileID>
399_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H36N4O11

>  <STRUCTURE_MolecularWeight>
484.4986

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Kanamycin A

>  <TestSubstance_CASRN>
59-01-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_Parent_SMILES>
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_InChI>
InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

>  <STRUCTURE_InChIKey>
SBUJHOSQTJFQJX-NOAMYHISBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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    5.7574   -1.3270    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
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  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55604

>  <DSSTox_CID>
912

>  <DSSTox_Generic_SID>
20912

>  <DSSTox_FileID>
400_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H12N2O3

>  <STRUCTURE_MolecularWeight>
232.2353

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nalidixic Acid

>  <TestSubstance_CASRN>
389-08-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC

>  <STRUCTURE_Parent_SMILES>
O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC

>  <STRUCTURE_InChI>
InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/f/h16H

>  <STRUCTURE_InChIKey>
MHWLWQUZZRMNGJ-WYUMXYHSCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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  2  1  1  6  0  0  0
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 22 21  1  1  0  0  0
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 22 41  1  0  0  0  0
 23 24  1  6  0  0  0
 23 36  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 30  1  0  0  0  0
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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
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 34 35  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
>  <DSSTox_RID>
55605

>  <DSSTox_CID>
3424

>  <DSSTox_Generic_SID>
23424

>  <DSSTox_FileID>
401_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H45N5O14

>  <STRUCTURE_MolecularWeight>
615.6285

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Paromomycin

>  <TestSubstance_CASRN>
7542-37-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O

>  <STRUCTURE_Parent_SMILES>
N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O

>  <STRUCTURE_InChI>
InChI=1/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

>  <STRUCTURE_InChIKey>
UOZODPSAJZTQNH-LSWIJEOBBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55606

>  <DSSTox_CID>
3518

>  <DSSTox_Generic_SID>
23518

>  <DSSTox_FileID>
402_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H20N2S

>  <STRUCTURE_MolecularWeight>
284.4191

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Promethazine

>  <TestSubstance_CASRN>
60-87-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine

>  <STRUCTURE_SMILES>
C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3

>  <STRUCTURE_Parent_SMILES>
C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

>  <STRUCTURE_InChIKey>
PWWVAXIEGOYWEE-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55607

>  <DSSTox_CID>
16788

>  <DSSTox_Generic_SID>
36788

>  <DSSTox_FileID>
403_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H29N7O5

>  <STRUCTURE_MolecularWeight>
471.5096

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Puromycin

>  <TestSubstance_CASRN>
53-79-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine

>  <STRUCTURE_SMILES>
O=C([C@@H](N)CC4=CC=C(OC)C=C4)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)N2C1=C(N=C2)C(N(C)C)=NC=N1

>  <STRUCTURE_Parent_SMILES>
O=C([C@@H](N)CC4=CC=C(OC)C=C4)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)N2C1=C(N=C2)C(N(C)C)=NC=N1

>  <STRUCTURE_InChI>
InChI=1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1/f/h27H

>  <STRUCTURE_InChIKey>
RXWNCPJZOCPEPQ-RXOQHODBDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440;GSE6930

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930

$$$$

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M  END
>  <DSSTox_RID>
55608

>  <DSSTox_CID>
3592

>  <DSSTox_Generic_SID>
23592

>  <DSSTox_FileID>
404_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H24N2O7

>  <STRUCTURE_MolecularWeight>
332.3496

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Spectinomycin

>  <TestSubstance_CASRN>
1695-77-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one

>  <STRUCTURE_SMILES>
[C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O

>  <STRUCTURE_Parent_SMILES>
[C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O

>  <STRUCTURE_InChI>
InChI=1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

>  <STRUCTURE_InChIKey>
UNFWWIHTNXNPBV-WXKVUWSEBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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 29 24  1  1  0  0  0
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 33 38  1  6  0  0  0
 34 37  1  1  0  0  0
 35 40  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
55609

>  <DSSTox_CID>
3597

>  <DSSTox_Generic_SID>
23597

>  <DSSTox_FileID>
405_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H39N7O12

>  <STRUCTURE_MolecularWeight>
581.5741

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Streptomycin

>  <TestSubstance_CASRN>
57-92-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine

>  <STRUCTURE_SMILES>
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O

>  <STRUCTURE_Parent_SMILES>
NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O

>  <STRUCTURE_InChI>
InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2

>  <STRUCTURE_InChIKey>
UCSJYZPVAKXKNQ-WYVOKUTCDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
55610

>  <DSSTox_CID>
1292

>  <DSSTox_Generic_SID>
21292

>  <DSSTox_FileID>
406_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H13N3O3S

>  <STRUCTURE_MolecularWeight>
267.3042

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sulfisoxazole

>  <TestSubstance_CASRN>
127-69-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

>  <STRUCTURE_SMILES>
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2

>  <STRUCTURE_Parent_SMILES>
C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2

>  <STRUCTURE_InChI>
InChI=1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

>  <STRUCTURE_InChIKey>
NHUHCSRWZMLRLA-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10440

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440

$$$$

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M  END
>  <DSSTox_RID>
55611

>  <DSSTox_CID>
3645

>  <DSSTox_Generic_SID>
23645

>  <DSSTox_FileID>
407_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H24N2O8

>  <STRUCTURE_MolecularWeight>
444.4346

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetracycline

>  <TestSubstance_CASRN>
60-54-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

>  <STRUCTURE_SMILES>
[C@]43(\C(=C2\C(c1c(O)cccc1[C@]([C@H]2C[C@H]3[C@@H](/C(=C(\C4=O)C(=O)N)O)N(C)C)(O)C)=O)O)O

>  <STRUCTURE_Parent_SMILES>
[C@]43(\C(=C2\C(c1c(O)cccc1[C@]([C@H]2C[C@H]3[C@@H](/C(=C(\C4=O)C(=O)N)O)N(C)C)(O)C)=O)O)O

>  <STRUCTURE_InChI>
InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1/f/h23H2

>  <STRUCTURE_InChIKey>
OFVLGDICTFRJMM-PZOPXDMEDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE10440;GSE2700;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2700;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55612

>  <DSSTox_Generic_SID>
40918

>  <DSSTox_FileID>
408_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
thrombopoietin

>  <TestSubstance_CASRN>
9014-42-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE997;GSE4974

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE997;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4974

$$$$

 24 27  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55613

>  <DSSTox_CID>
21027

>  <DSSTox_Generic_SID>
41027

>  <DSSTox_FileID>
409_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H28O2

>  <STRUCTURE_MolecularWeight>
276.4137

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Estren

>  <TestSubstance_CASRN>
19793-20-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,17beta)-estr-4-ene-3,17-diol

>  <STRUCTURE_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C[C@@H](O)CC[C@@]([H])1[C@]([H])2CC3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C[C@@H](O)CC[C@@]([H])1[C@]([H])2CC3

>  <STRUCTURE_InChI>
InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

>  <STRUCTURE_InChIKey>
CMXKUJNZWYTFJN-XFUVECHXBJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4615

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4615

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
M  END
>  <DSSTox_RID>
55614

>  <DSSTox_CID>
5931

>  <DSSTox_Generic_SID>
26378

>  <DSSTox_FileID>
410_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H4

>  <STRUCTURE_MolecularWeight>
28.0532

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ethylene

>  <TestSubstance_CASRN>
74-85-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethylene

>  <STRUCTURE_SMILES>
C=C

>  <STRUCTURE_Parent_SMILES>
C=C

>  <STRUCTURE_InChI>
InChI=1/C2H4/c1-2/h1-2H2

>  <STRUCTURE_InChIKey>
VGGSQFUCUMXWEO-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7432;GSE5174;GSE5387;GSE6150;GSE537;GSE7935

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7432;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5174;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5387;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6150;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE537;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7935

$$$$

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  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55615

>  <DSSTox_CID>
845

>  <DSSTox_Generic_SID>
20845

>  <DSSTox_FileID>
411_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6O3S

>  <STRUCTURE_MolecularWeight>
110.1322

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methylmethane sulfonate (MMS)

>  <TestSubstance_CASRN>
66-27-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl methanesulfonate

>  <STRUCTURE_SMILES>
CS(=O)(=O)OC

>  <STRUCTURE_Parent_SMILES>
CS(=O)(=O)OC

>  <STRUCTURE_InChI>
InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3

>  <STRUCTURE_InChIKey>
MBABOKRGFJTBAE-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2224;GSE8237;GSE2343

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8237;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2343

$$$$

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3996    0.0336    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55616

>  <DSSTox_CID>
1271

>  <DSSTox_Generic_SID>
21271

>  <DSSTox_FileID>
412_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClNa

>  <STRUCTURE_MolecularWeight>
58.4428

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
NaCl

>  <TestSubstance_CASRN>
7647-14-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium chloride

>  <STRUCTURE_SMILES>
.[Na+].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m

>  <STRUCTURE_InChIKey>
FAPWRFPIFSIZLT-ZKGBBZBBCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2224;GSE7641;GSE7639;GSE7636;GSE8787;GSE8433;GSE8064;GSE8060;GSE5946;GSE5285;GSE4961;GSE7228;GSE10420;GSE7642;GSE8335;GSE7641;GSE7639;GSE8787;GSE7636;GSE7642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7639;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7636;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8787;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8064;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5285;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4961;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7228;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8335;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7639;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8787;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7636;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7642

$$$$

 49 50  0  0  1  0  0  0  0  0999 V2000
   13.7936   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936   -3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -1.9853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6542   -4.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -3.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -6.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581   -4.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3581   -5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9675   -4.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5148   -7.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9675   -8.6318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.2636   -8.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -9.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -6.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9675   -9.9611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1069  -10.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936  -10.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0448   -4.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3581   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -7.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7488   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -3.9706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4527   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -3.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109   -9.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1242   -9.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936    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  1  0  0  0  0
  2 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 19  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  9  1  0  0  0  0
  8 31  1  6  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  1  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 20  2  0  0  0  0
 17 23  1  0  0  0  0
 17 47  1  1  0  0  0
 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
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 27 28  1  0  0  0  0
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 38 39  2  0  0  0  0
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 41 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <DSSTox_RID>
55617

>  <DSSTox_CID>
20989

>  <DSSTox_Generic_SID>
40989

>  <DSSTox_FileID>
413_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H44N14O8

>  <STRUCTURE_MolecularWeight>
668.7059

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Capreomycin

>  <TestSubstance_CASRN>
11003-38-6

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
varying mixture of capreomycin IA [37280-35-6]; IB [33490-33-4]; IIA [62639-89-8] and IIB [62639-90-1]; structure shown IA; stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(3S)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

>  <STRUCTURE_SMILES>
O=C([C@@H](N)CNC1=O)N[C@@H](CO)C(N[C@@H](CNC(C[C@@H](N)CCCN)=O)C(N\C(C(N[C@]([H])1[C@@]2([H])N=C(N)NCC2)=O)=C/NC(N)=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C([C@@H](N)CNC1=O)N[C@@H](CO)C(N[C@@H](CNC(C[C@@H](N)CCCN)=O)C(N\C(C(N[C@]([H])1[C@@]2([H])N=C(N)NCC2)=O)=C/NC(N)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12-,13-,14-,16-,18-/m0/s1/f/h31-37,39H,29-30H2

>  <STRUCTURE_InChIKey>
JNIIDKODPGHQSS-KTLLYGIODP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7588;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7588;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55618

>  <DSSTox_Generic_SID>
40468

>  <DSSTox_FileID>
414_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Endotoxin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
a lipopolysaccharide isolated from outer membrane of gram-negative bacteria

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2322

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2322

$$$$

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.0591   -1.3338    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3013   -3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3251    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55619

>  <DSSTox_CID>
2585

>  <DSSTox_Generic_SID>
22585

>  <DSSTox_FileID>
415_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H15N2O3PS

>  <STRUCTURE_MolecularWeight>
214.223

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amifostine

>  <TestSubstance_CASRN>
20537-88-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate

>  <STRUCTURE_SMILES>
P(O)(=O)(O)SCCNCCCN

>  <STRUCTURE_Parent_SMILES>
P(O)(=O)(O)SCCNCCCN

>  <STRUCTURE_InChI>
InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H

>  <STRUCTURE_InChIKey>
JKOQGQFVAUAYPM-DEPUQRHOCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3312

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3312

$$$$

 24 25  0  0  1  0  0  0  0  0999 V2000
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    3.4563   -3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -3.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5211   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3563   -2.0004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55620

>  <DSSTox_CID>
3214

>  <DSSTox_Generic_SID>
23214

>  <DSSTox_FileID>
416_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H11I4NO4

>  <STRUCTURE_MolecularWeight>
776.87

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
thyroxine (T4)

>  <TestSubstance_CASRN>
51-48-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine

>  <STRUCTURE_SMILES>
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2

>  <STRUCTURE_Parent_SMILES>
OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2

>  <STRUCTURE_InChI>
InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h22H

>  <STRUCTURE_InChIKey>
XUIIKFGFIJCVMT-LXHGQMKLDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7057;GSE6964;GSE7051

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051

$$$$

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    1.7015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
55621

>  <DSSTox_CID>
820

>  <DSSTox_Generic_SID>
20820

>  <DSSTox_FileID>
417_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6N2S

>  <STRUCTURE_MolecularWeight>
114.1688

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methimazole

>  <TestSubstance_CASRN>
60-56-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-1,3-dihydro-2H-imidazole-2-thione

>  <STRUCTURE_SMILES>
N/1C(N(\C=C\1)C)=S

>  <STRUCTURE_Parent_SMILES>
N\1C(N(/C=C/1)C)=S

>  <STRUCTURE_InChI>
InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/f/h5H

>  <STRUCTURE_InChIKey>
PMRYVIKBURPHAH-JSWHHWTPCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7057;GSE6964;GSE7051;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    2.3019   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -3.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  8  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55622

>  <DSSTox_CID>
1209

>  <DSSTox_Generic_SID>
21209

>  <DSSTox_FileID>
418_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H10N2OS

>  <STRUCTURE_MolecularWeight>
170.2321

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Propylthiouracil

>  <TestSubstance_CASRN>
51-52-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

>  <STRUCTURE_SMILES>
O=C1C=C(NC(=S)N1)CCC

>  <STRUCTURE_Parent_SMILES>
O=C1C=C(NC(=S)N1)CCC

>  <STRUCTURE_InChI>
InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/f/h8-9H

>  <STRUCTURE_InChIKey>
KNAHARQHSZJURB-DEPUQRHOCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7057;GSE6964;GSE7051

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3561   -1.3561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.3561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3561   -2.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
55623

>  <DSSTox_CID>
4252

>  <DSSTox_Generic_SID>
24252

>  <DSSTox_FileID>
419_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClO4

>  <STRUCTURE_MolecularWeight>
99.4511

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
perchlorate

>  <TestSubstance_CASRN>
14797-73-0

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
perchlorate

>  <STRUCTURE_SMILES>
[O-]Cl(=O)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1

>  <STRUCTURE_InChIKey>
VLTRZXGMWDSKGL-RBGMUANVCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7057;GSE6964;GSE7051

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051

$$$$

 38 42  0  0  1  0  0  0  0  0999 V2000
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   10.2728   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5211   -7.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55624

>  <DSSTox_CID>
2980

>  <DSSTox_Generic_SID>
22980

>  <DSSTox_FileID>
420_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H40N2O4

>  <STRUCTURE_MolecularWeight>
480.6389

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Emetine

>  <TestSubstance_CASRN>
483-18-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6',7',10,11-tetrakis(methyloxy)emetan

>  <STRUCTURE_SMILES>
COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC

>  <STRUCTURE_Parent_SMILES>
COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC

>  <STRUCTURE_InChI>
InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1

>  <STRUCTURE_InChIKey>
AUVVAXYIELKVAI-CKBKHPSWBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6728;GSE1490;GSE1488;GSE1489

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6728;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1488;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1489

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55625

>  <DSSTox_Generic_SID>
40924

>  <DSSTox_FileID>
421_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
vascular endothelial growth factor receptor 2 (VEGFR-2)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7209

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7209

$$$$

  3  0  0  0  0  0  0  0  0  0999 V2000
    2.7963    0.0755    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.2639    0.0951    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55626

>  <DSSTox_CID>
226

>  <DSSTox_Generic_SID>
20226

>  <DSSTox_FileID>
422_GEOGSE_v1a

>  <STRUCTURE_Formula>
CdCl2

>  <STRUCTURE_MolecularWeight>
183.317

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cadmium chloride

>  <TestSubstance_CASRN>
10108-64-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cadmium dichloride

>  <STRUCTURE_SMILES>
[Cl-].[Cd+2].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1

>  <STRUCTURE_InChIKey>
YKYOUMDCQGMQQO-YJWIUFBSCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9480;GSE6907;GSE2183;GSE9221;GSE8005;GSE7945;GSE8718;GSE7535;GSE9951;GSE8061;GSE9746

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9480;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9221;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8005;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7945;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7535;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9951;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8061;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9746

$$$$

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   10.3081   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
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 20 22  1  1  0  0  0
 27 28  3  0  0  0  0
M  END
>  <DSSTox_RID>
55627

>  <DSSTox_CID>
17262

>  <DSSTox_Generic_SID>
37262

>  <DSSTox_FileID>
423_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H31NO2

>  <STRUCTURE_MolecularWeight>
341.487

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
pregnenolone 16alpha-carbonitrile (PCN)

>  <TestSubstance_CASRN>
1434-54-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,16alpha)-3-hydroxy-20-oxopregn-5-ene-16-carbonitrile

>  <STRUCTURE_SMILES>
O=[C@](C)[C@@H]3[C@](CC2)(C)[C@](C[C@H]3C#N)([H])[C@@]1([H])[C@@]2([H])[C@](CC[C@H](O)C4)(C)C4=CC1

>  <STRUCTURE_Parent_SMILES>
O=[C@](C)[C@@H]3[C@](CC2)(C)[C@](C[C@H]3C#N)([H])[C@@]1([H])[C@@]2([H])[C@](CC[C@H](O)C4)(C)C4=CC1

>  <STRUCTURE_InChI>
InChI=1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1

>  <STRUCTURE_InChIKey>
VSBHRRMYCDQLJF-ZDNYCOCVBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4959

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4959

$$$$

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.3279   -1.1867    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  6  9  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55628

>  <DSSTox_CID>
4243

>  <DSSTox_Generic_SID>
24243

>  <DSSTox_FileID>
424_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H14Cl2N2

>  <STRUCTURE_MolecularWeight>
257.159

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
paraquat (methyl viologen)

>  <TestSubstance_CASRN>
1910-42-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; parent [4685-14-7]

>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-dimethyl-4,4'-bipyridinium dichloride

>  <STRUCTURE_SMILES>
[Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2

>  <STRUCTURE_Parent_SMILES>
C[n+]1ccc(cc1)c2cc[n+](C)cc2

>  <STRUCTURE_InChI>
InChI=1/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/fC12H14N2.2Cl/h;2*1h/qm;2*-1

>  <STRUCTURE_InChIKey>
FIKAKWIAUPDISJ-KJCQWQQDCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10464;GSE827;GSE9461;GSE1207;GSE1206;GSE6416

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10464;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE827;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9461;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1207;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416

$$$$

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M  END
>  <DSSTox_RID>
55629

>  <DSSTox_CID>
20969

>  <DSSTox_Generic_SID>
40969

>  <DSSTox_FileID>
425_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H11NO7

>  <STRUCTURE_MolecularWeight>
341.2717

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aristolochic Acid (AA)

>  <TestSubstance_CASRN>
313-67-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

>  <STRUCTURE_SMILES>
[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O

>  <STRUCTURE_InChI>
InChI=1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/f/h19H

>  <STRUCTURE_InChIKey>
BBFQZRXNYIEMAW-LILDFLRNCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5923;GSE10359

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5923;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10359

$$$$

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M  END
>  <DSSTox_RID>
55630

>  <DSSTox_CID>
1073

>  <DSSTox_Generic_SID>
21073

>  <DSSTox_FileID>
426_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H18ClNO6

>  <STRUCTURE_MolecularWeight>
403.813

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ochratoxin A (OTA)

>  <TestSubstance_CASRN>
303-47-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine

>  <STRUCTURE_SMILES>
O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O

>  <STRUCTURE_InChI>
InChI=1/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1/f/h22,25H

>  <STRUCTURE_InChIKey>
RWQKHEORZBHNRI-RKENYTOSDR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5923;GSE2852

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5923;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2852

$$$$

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M  END
>  <DSSTox_RID>
55631

>  <DSSTox_CID>
17665

>  <DSSTox_Generic_SID>
37665

>  <DSSTox_FileID>
427_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H18O3

>  <STRUCTURE_MolecularWeight>
210.2695

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Jasmonic Acid (JA)

>  <TestSubstance_CASRN>
6894-38-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid

>  <STRUCTURE_SMILES>
O=C1[C@H](C\C=C/CC)[C@@H](CC(O)=O)CC1

>  <STRUCTURE_Parent_SMILES>
O=C1[C@H](C\C=C/CC)[C@@H](CC(O)=O)CC1

>  <STRUCTURE_InChI>
InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1/f/h14H

>  <STRUCTURE_InChIKey>
ZNJFBWYDHIGLCU-JXYCJCKWDR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5605;GSE8284;GSE11158;GSE11158

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5605;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8284;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11158;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11158

$$$$

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M  END
>  <DSSTox_RID>
55632

>  <DSSTox_CID>
458

>  <DSSTox_Generic_SID>
20458

>  <DSSTox_FileID>
428_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H11Cl3NO3PS

>  <STRUCTURE_MolecularWeight>
350.5863

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
chlorpyrifos (CPF)

>  <TestSubstance_CASRN>
2921-88-2

>  <TestSubstance_Description>
single chemical compound

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

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

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

>  <STRUCTURE_InChI>
InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
SBPBAQFWLVIOKP-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9751

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9751

$$$$

  7  6  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55633

>  <DSSTox_CID>
21021

>  <DSSTox_Generic_SID>
41021

>  <DSSTox_FileID>
429_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H7NO3

>  <STRUCTURE_MolecularWeight>
105.0926

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
D-Serine

>  <TestSubstance_CASRN>
312-84-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
D-serine

>  <STRUCTURE_SMILES>
O=C(O)[C@@H](CO)N

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@@H](CO)N

>  <STRUCTURE_InChI>
InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H

>  <STRUCTURE_InChIKey>
MTCFGRXMJLQNBG-QKGSACKDDH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10748

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10748

$$$$

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M  END
>  <DSSTox_RID>
55634

>  <DSSTox_CID>
2786

>  <DSSTox_Generic_SID>
22786

>  <DSSTox_FileID>
430_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H34FNO5

>  <STRUCTURE_MolecularWeight>
459.5503

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cerivastatin

>  <TestSubstance_CASRN>
145599-86-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,5S,6E)-7-{4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-5-[(methyloxy)methyl]pyridin-3-yl}-3,5-dihydroxyhept-6-enoic acid

>  <STRUCTURE_SMILES>
CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C

>  <STRUCTURE_Parent_SMILES>
CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C

>  <STRUCTURE_InChI>
InChI=1/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1/f/h31H

>  <STRUCTURE_InChIKey>
SEERZIQQUAZTOL-CMHQMAEVDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4418;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4418;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55635

>  <DSSTox_Generic_SID>
40817

>  <DSSTox_FileID>
431_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
anti-CD40

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4846;GSE4812

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4846;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4812

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55636

>  <DSSTox_Generic_SID>
40574

>  <DSSTox_FileID>
432_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
ovalbumin

>  <TestSubstance_CASRN>
9006-59-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6858

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55637

>  <DSSTox_Generic_SID>
40875

>  <DSSTox_FileID>
433_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-3 (IL-3)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10147

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55638

>  <DSSTox_Generic_SID>
40892

>  <DSSTox_FileID>
434_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
p17

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10147

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55639

>  <DSSTox_Generic_SID>
40835

>  <DSSTox_FileID>
435_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
CpG type A oligonucleotides 2216 (CpG)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10147

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147

$$$$

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.3205   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9632   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -3.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961   -1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3044    0.0000 O   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  1  0  0  0  0
  2 12  2  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 11  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
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
55640

>  <DSSTox_CID>
2310

>  <DSSTox_Generic_SID>
22310

>  <DSSTox_FileID>
436_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H10O4

>  <STRUCTURE_MolecularWeight>
254.2375

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Daidzein

>  <TestSubstance_CASRN>
486-66-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <STRUCTURE_SMILES>
O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2

>  <STRUCTURE_Parent_SMILES>
O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2

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

>  <STRUCTURE_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5200

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55641

>  <DSSTox_Generic_SID>
40516

>  <DSSTox_FileID>
437_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin 2 (IL-2)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
human

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6085;GSE10403;GSE11446

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6085;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11446

$$$$

 15 17  0  0  1  0  0  0  0  0999 V2000
    2.1890   -2.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1890   -0.8682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1131   -2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -1.4025    0.0000 Pt  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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55642

>  <DSSTox_CID>
16760

>  <DSSTox_Generic_SID>
36760

>  <DSSTox_FileID>
438_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H12N2O4Pt

>  <STRUCTURE_MolecularWeight>
395.2759

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxaliplatin

>  <TestSubstance_CASRN>
61825-94-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[(1R,2R)-cyclohexane-1,2-diamine-k2N,N'][ethanedioato(2-)-k2O1,O2]platinum

>  <STRUCTURE_SMILES>
O=C(O[Pt](N[C@H]2[C@H](N3)CCCC2)3O1)C1=O

>  <STRUCTURE_InChI>
InChI=1/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1/fC6H12N2.C2O4.Pt/qm;-2;m/rC8H12N2O4Pt/c11-7-8(12)14-15(13-7)9-5-3-1-2-4-6(5)10-15/h5-6,9-10H,1-4H2/t5-,6-/m1/s1

>  <STRUCTURE_InChIKey>
DWAFYCQODLXJNR-QLAFXZJGDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8057

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8057

$$$$

 95 99  0  0  1  0  0  0  0  0999 V2000
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   27.6137  -11.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3063  -10.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063  -11.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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55643

>  <DSSTox_CID>
20434

>  <DSSTox_Generic_SID>
40434

>  <DSSTox_FileID>
439_GEOGSE_v1a

>  <STRUCTURE_Formula>
C58H73N13O21S2

>  <STRUCTURE_MolecularWeight>
1352.4047

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
caerulein

>  <TestSubstance_CASRN>
17650-98-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
5-oxo-L-prolyl-L-glutaminyl-L-a-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-a-aspartyl-L-phenylalaninamide

>  <STRUCTURE_SMILES>
O=C1N[C@H]([C@@](N[C@@H](CCC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC4=CC=C(OS(=O)(O)=O)C=C4)C(N[C@]([C@H](O)C)([H])C(NCC(N[C@H]([C@@](N[C@H](C(N[C@H]([C@](N[C@H](C(N)=O)CC5=CC=CC=C5)=O)CC(O)=O)=O)CCSC)=O)CC3=CNC2=CC=CC=C23)=O)=O)=O)=O)=O)=O)CC1

>  <STRUCTURE_Parent_SMILES>
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>  <STRUCTURE_InChI>
InChI=1/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1/f/h62-71,76,78,89H,59-60H2

>  <STRUCTURE_InChIKey>
YRALAIOMGQZKOW-IMKAHHCODB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5509

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509

$$$$

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M  END
>  <DSSTox_RID>
55644

>  <DSSTox_CID>
523

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20523

>  <DSSTox_FileID>
440_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H4N2O5

>  <STRUCTURE_MolecularWeight>
184.1064

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dinitrophenol (DNP)

>  <TestSubstance_CASRN>
51-28-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,4-dinitrophenol

>  <STRUCTURE_SMILES>
OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

>  <STRUCTURE_InChIKey>
UFBJCMHMOXMLKC-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5509;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
55645

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25608

>  <DSSTox_FileID>
441_GEOGSE_v1a

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defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-methylformamide (NMF)

>  <TestSubstance_CASRN>
123-39-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-methylformamide

>  <STRUCTURE_SMILES>
O=CNC

>  <STRUCTURE_Parent_SMILES>
O=CNC

>  <STRUCTURE_InChI>
InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H

>  <STRUCTURE_InChIKey>
ATHHXGZTWNVVOU-TULZNQERCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5509

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509

$$$$

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M  END
>  <DSSTox_RID>
55646

>  <DSSTox_CID>
1029

>  <DSSTox_Generic_SID>
21029

>  <DSSTox_FileID>
442_GEOGSE_v1a

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C2H6N2O

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74.0818

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dimethylnitrosamine (DMN)

>  <TestSubstance_CASRN>
62-75-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-N-nitrosomethanamine

>  <STRUCTURE_SMILES>
CN(N=O)C

>  <STRUCTURE_Parent_SMILES>
CN(N=O)C

>  <STRUCTURE_InChI>
InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3

>  <STRUCTURE_InChIKey>
UMFJAHHVKNCGLG-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5509;GSE6907;GSE8865

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865

$$$$

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M  END
>  <DSSTox_RID>
55647

>  <DSSTox_Generic_SID>
40812

>  <DSSTox_FileID>
443_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
AMG A

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10015

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10015

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55648

>  <DSSTox_Generic_SID>
40813

>  <DSSTox_FileID>
444_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
AMG B

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE10015

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10015

$$$$

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M  END
>  <DSSTox_RID>
55649

>  <DSSTox_CID>
20883

>  <DSSTox_Generic_SID>
40883

>  <DSSTox_FileID>
445_GEOGSE_v1a

>  <STRUCTURE_Formula>
C96H181N2O22P

>  <STRUCTURE_MolecularWeight>
1746.4383

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
monophosphoryl lipid A (MPL)

>  <TestSubstance_CASRN>
143110-73-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3xi)-3-deoxy-6-O-(2-deoxy-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-2-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]amino}-beta-D-galactopyranosyl)-4-O-[(3R)-3-hydroxytetradecanoyl]-3-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-xylo-hexopyranose

>  <STRUCTURE_SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)C(NC(C[C@H](O)CCCCCCCCCCC)=O)[C@H]2OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](NC(C[C@H](OC(CCCCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](OC(CCCCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@H]1OP(O)(O)=O

>  <STRUCTURE_Parent_SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)C(NC(C[C@H](O)CCCCCCCCCCC)=O)[C@H]2OC(C[C@H](O)CCCCCCCCCCC)=O)[C@H](NC(C[C@H](OC(CCCCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@@H](OC(C[C@H](OC(CCCCCCCCCCCCC)=O)CCCCCCCCCCC)=O)[C@H]1OP(O)(O)=O

>  <STRUCTURE_InChI>
InChI=1/C96H181N2O22P/c1-7-13-19-25-31-37-39-45-51-57-63-69-85(104)114-79(67-61-55-49-43-35-29-23-17-11-5)73-84(103)98-90-94(119-88(107)74-80(68-62-56-50-44-36-30-24-18-12-6)115-86(105)70-64-58-52-46-40-38-32-26-20-14-8-2)93(120-121(110,111)112)81(75-99)117-96(90)113-76-82-92(118-87(106)72-78(101)66-60-54-48-42-34-28-22-16-10-4)89(91(108)95(109)116-82)97-83(102)71-77(100)65-59-53-47-41-33-27-21-15-9-3/h77-82,89-96,99-101,108-109H,7-76H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112)/t77-,78-,79-,80-,81-,82-,89?,90-,91-,92+,93+,94-,95+,96-/m1/s1/f/h97-98,110-111H

>  <STRUCTURE_InChIKey>
CCJDISUFYJTPKV-TZWTWMFXDW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7768

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7768

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55650

>  <DSSTox_Generic_SID>
40810

>  <DSSTox_FileID>
446_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
alpha1-antitrypsin

>  <TestSubstance_CASRN>
9041-92-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8599;GSE8600

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8599;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8600

$$$$

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M  END
>  <DSSTox_RID>
55651

>  <DSSTox_CID>
9692

>  <DSSTox_Generic_SID>
29692

>  <DSSTox_FileID>
447_GEOGSE_v1a

>  <STRUCTURE_Formula>
KNO3

>  <STRUCTURE_MolecularWeight>
101.1032

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
potassium nitrate

>  <TestSubstance_CASRN>
7757-79-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
potassium nitrate

>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O.[K+]

>  <STRUCTURE_InChI>
InChI=1/K.NO3/c;2-1(3)4/q+1;-1

>  <STRUCTURE_InChIKey>
FGIUAXJPYTZDNR-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9148

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9148

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55652

>  <DSSTox_CID>
21043

>  <DSSTox_Generic_SID>
41043

>  <DSSTox_FileID>
448_GEOGSE_v1a

>  <STRUCTURE_Formula>
H3NO

>  <STRUCTURE_MolecularWeight>
33.0299

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
hydroxylamine

>  <TestSubstance_CASRN>
7803-49-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hydroxylamine

>  <STRUCTURE_SMILES>
NO

>  <STRUCTURE_InChI>
InChI=1/H3NO/c1-2/h2H,1H2

>  <STRUCTURE_InChIKey>
AVXURJPOCDRRFD-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2352

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2352

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.2988   -3.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -6.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55653

>  <DSSTox_CID>
11980

>  <DSSTox_Generic_SID>
31980

>  <DSSTox_FileID>
449_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H12O3

>  <STRUCTURE_MolecularWeight>
228.2433

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
resveratrol

>  <TestSubstance_CASRN>
501-36-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

>  <STRUCTURE_SMILES>
OC1=CC(/C=C/C(C=C2)=CC=C2O)=CC(O)=C1

>  <STRUCTURE_Parent_SMILES>
OC1=CC(/C=C/C(C=C2)=CC=C2O)=CC(O)=C1

>  <STRUCTURE_InChI>
InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

>  <STRUCTURE_InChIKey>
LUKBXSAWLPMMSZ-OWOJBTEDBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6089;GSE4094;GSE9008;GSE4399;GSE4299;GSE11845;GSE11291

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4094;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9008;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4399;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4299;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11291

$$$$

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0058   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -3.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595   -3.4544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6317    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
55654

>  <DSSTox_CID>
20661

>  <DSSTox_Generic_SID>
40661

>  <DSSTox_FileID>
450_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H11ClO3

>  <STRUCTURE_MolecularWeight>
214.6455

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clofibric Acid (CLO)

>  <TestSubstance_CASRN>
882-09-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-chlorophenoxy)-2-methylpropanoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H

>  <STRUCTURE_InChIKey>
TXCGAZHTZHNUAI-XWKXFZRBCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE691;GSE8858;GSE2216

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE691;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2216

$$$$

 16 19  0  0  0  0  0  0  0  0999 V2000
    4.4365   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
55655

>  <DSSTox_CID>
4104

>  <DSSTox_Generic_SID>
24104

>  <DSSTox_FileID>
451_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H10

>  <STRUCTURE_MolecularWeight>
202.2506

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
fluoranthene (Fla)

>  <TestSubstance_CASRN>
206-44-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
fluoranthene

>  <STRUCTURE_SMILES>
c1cccc4c1c2cccc3cccc4c23

>  <STRUCTURE_Parent_SMILES>
c1cccc4c1c2cccc3cccc4c23

>  <STRUCTURE_InChI>
InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

>  <STRUCTURE_InChIKey>
GVEPBJHOBDJJJI-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4111;GSE2183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183

$$$$

 14 14  0  0  0  0  0  0  0  0999 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>
55656

>  <DSSTox_CID>
112

>  <DSSTox_Generic_SID>
20112

>  <DSSTox_FileID>
452_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4111;GSE5125

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5125

$$$$

 39 43  0  0  1  0  0  0  0  0999 V2000
    3.3937  -10.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -9.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -8.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -8.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -7.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1400   -7.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6093   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3047   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55657

>  <DSSTox_CID>
2987

>  <DSSTox_Generic_SID>
22987

>  <DSSTox_FileID>
453_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H29NO11

>  <STRUCTURE_MolecularWeight>
543.5193

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Epirubicin

>  <TestSubstance_CASRN>
56420-45-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-(methyloxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside

>  <STRUCTURE_SMILES>
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4

>  <STRUCTURE_Parent_SMILES>
OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4

>  <STRUCTURE_InChI>
InChI=1/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

>  <STRUCTURE_InChIKey>
AOJJSUZBOXZQNB-VTZDEGQIBI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4056;GSE6861

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55658

>  <DSSTox_Generic_SID>
40504

>  <DSSTox_FileID>
454_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
infliximab

>  <TestSubstance_CASRN>
170277-31-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3592;GSE8350

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3592;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8350

$$$$

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55659

>  <DSSTox_CID>
21093

>  <DSSTox_Generic_SID>
41093

>  <DSSTox_FileID>
455_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H30O3S

>  <STRUCTURE_MolecularWeight>
362.5261

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PH11B

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-oxo-4-undecyl-3,4-dihydro-1H-isothiochromene-3-carboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)C(C(CCCCCCCCCCC)C2=C1C=CC=C2)SC1=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C(CCCCCCCCCCC)C2=C1C=CC=C2)SC1=O

>  <STRUCTURE_InChI>
InChI=1/C21H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-16-13-11-12-15-18(16)21(24)25-19(17)20(22)23/h11-13,15,17,19H,2-10,14H2,1H3,(H,22,23)/f/h22H

>  <STRUCTURE_InChIKey>
IIYLARVSWISBKQ-QWOVJGMICX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6336

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6336

$$$$

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55660

>  <DSSTox_CID>
3640

>  <DSSTox_Generic_SID>
23640

>  <DSSTox_FileID>
456_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H25N

>  <STRUCTURE_MolecularWeight>
291.4299

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Terbinafine

>  <TestSubstance_CASRN>
91161-71-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

>  <STRUCTURE_SMILES>
C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+

>  <STRUCTURE_InChIKey>
DOMXUEMWDBAQBQ-WEVVVXLNBZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE6951

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6951

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55661

>  <DSSTox_Generic_SID>
40901

>  <DSSTox_FileID>
457_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Platelet-Derived Growth Factor-BB (PDGF)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE6526

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6526

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    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
M  END
>  <DSSTox_RID>
55662

>  <DSSTox_CID>
584

>  <DSSTox_Generic_SID>
40378

>  <DSSTox_FileID>
458_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6O

>  <STRUCTURE_MolecularWeight>
46.0684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethanol vapor

>  <TestSubstance_CASRN>
64-17-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethanol

>  <STRUCTURE_SMILES>
CCO

>  <STRUCTURE_Parent_SMILES>
CCO

>  <STRUCTURE_InChI>
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

>  <STRUCTURE_InChIKey>
LFQSCWFLJHTTHZ-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4531

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4531

$$$$

 69 75  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55663

>  <DSSTox_CID>
3181

>  <DSSTox_Generic_SID>
40235

>  <DSSTox_FileID>
459_GEOGSE_v1a

>  <STRUCTURE_Formula>
C48H74O14

>  <STRUCTURE_MolecularWeight>
875.0928

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Ivermectin

>  <TestSubstance_CASRN>
70288-86-7

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture B1a and B1B; structure shown B1a; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-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>
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@]([C@@H](C)CC)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O

>  <STRUCTURE_Parent_SMILES>
O[C@@]12[C@]3([H])C(O[C@@](C[C@]5(CC[C@H](C)[C@]([C@@H](C)CC)([H])O5)O4)([H])C[C@@]4([H])C/C=C(C)/[C@@H](O[C@]6([H])O[C@@H](C)[C@H](O[C@@]7([H])C[C@H](OC)[C@@H](O)[C@H](C)O7)[C@@H](OC)C6)[C@@H](C)/C=C/C=C1\CO[C@@]([H])2[C@H](O)C(C)=C3)=O

>  <STRUCTURE_InChI>
InChI=1/C48H74O14/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/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/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>
AZSNMRSAGSSBNP-XPNPUAGNBT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2135;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2135;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55664

>  <DSSTox_CID>
2563

>  <DSSTox_Generic_SID>
22563

>  <DSSTox_FileID>
460_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H15N3O2S

>  <STRUCTURE_MolecularWeight>
265.3314

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Albendazole

>  <TestSubstance_CASRN>
54965-21-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [5-(propylthio)-1H-benzimidazol-2-yl]carbamate

>  <STRUCTURE_SMILES>
COC(=O)NC=1Nc2ccc(cc2N=1)SCCC

>  <STRUCTURE_Parent_SMILES>
COC(=O)NC=1Nc2ccc(cc2N=1)SCCC

>  <STRUCTURE_InChI>
InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H

>  <STRUCTURE_InChIKey>
HXHWSAZORRCQMX-YENFCIRVCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2135;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2135;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55665

>  <DSSTox_CID>
12551

>  <DSSTox_Generic_SID>
32551

>  <DSSTox_FileID>
461_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE9325

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9325

$$$$

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  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55666

>  <DSSTox_CID>
2519

>  <DSSTox_Generic_SID>
22519

>  <DSSTox_FileID>
462_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H19N7O6

>  <STRUCTURE_MolecularWeight>
441.3975

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Folic acid

>  <TestSubstance_CASRN>
59-30-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid

>  <STRUCTURE_SMILES>
O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24-25,27,31H,20H2

>  <STRUCTURE_InChIKey>
OVBPIULPVIDEAO-MIBLXQRJDO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2047;GSE3099

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2047;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3099

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <DSSTox_RID>
55667

>  <DSSTox_CID>
637

>  <DSSTox_Generic_SID>
20637

>  <DSSTox_FileID>
463_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH2O

>  <STRUCTURE_MolecularWeight>
30.026

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Formaldehyde

>  <TestSubstance_CASRN>
50-00-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
formaldehyde

>  <STRUCTURE_SMILES>
C=O

>  <STRUCTURE_Parent_SMILES>
C=O

>  <STRUCTURE_InChI>
InChI=1/CH2O/c1-2/h1H2

>  <STRUCTURE_InChIKey>
WSFSSNUMVMOOMR-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9230;GSE7002

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7002

$$$$

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M  END
>  <DSSTox_RID>
55668

>  <DSSTox_CID>
21042

>  <DSSTox_Generic_SID>
41042

>  <DSSTox_FileID>
464_GEOGSE_v1a

>  <STRUCTURE_Formula>
C60H60O24

>  <STRUCTURE_MolecularWeight>
1165.104

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hydroxyl Fullerene (C60(OH)24)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
fullerene(C60)-tetracosol

>  <STRUCTURE_SMILES>
OC%29%31C7C%15C6C%17(O)C4(O)C%18(O)C%11C3C(C%12C(C%26(O)C(O)%20C%23C(O)%21C(C%30(O)C(O)%27C%28%29O)C%22C%23C(O)%24C%25%26)C%10(O)C%20(O)C9C%21C%27C%14C9C%13(O)C%10C(C%19C%13C%16(O)C%14C%28C(O)%15C%16C%17C%18%19)C%11%12O)(O)C%25(O)C2C%24(O)C1C%22C(C%30%31O)C8C1C5(O)C(O)2C3C4C(O)5C6C78

>  <STRUCTURE_Parent_SMILES>
OC%29%31C7C%15C6C%17(O)C4(O)C%18(O)C%11C3C(C%12C(C%26(O)C(O)%20C%23C(O)%21C(C%30(O)C(O)%27C%28%29O)C%22C%23C(O)%24C%25%26)C%10(O)C%20(O)C9C%21C%27C%14C9C%13(O)C%10C(C%19C%13C%16(O)C%14C%28C(O)%15C%16C%17C%18%19)C%11%12O)(O)C%25(O)C2C%24(O)C1C%22C(C%30%31O)C8C1C5(O)C(O)2C3C4C(O)5C6C78

>  <STRUCTURE_InChI>
InChI=1/C60H60O24/c61-37-8-5-14-19-21(8)53(77)49(73)28(37)16-6-11-22-27-38(62,25(6)37)15(5)30-41(27,65)18-13-2-1-7-3-4-17-31(40(19,64)26(4)59(83)54(7,78)55(13,79)60(30,84)56(14,59)80)58(53,82)50(74)34(49)33-39(16,63)29-23-24-32-45(69,10(2)20(18)42(22,66)57(32,81)44(11,29)68)52(76)12(1)9(3)46(70)35(48(24,52)72)51(75,43(23,33)67)36(50)47(17,46)71/h1-36,61-84H

>  <STRUCTURE_InChIKey>
AOITVOSSTJRHSS-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE3364

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3364

$$$$

 10  3  0  0  0  0  0  0  0  0999 V2000
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    0.5511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4831    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55669

>  <DSSTox_CID>
21001

>  <DSSTox_Generic_SID>
41001

>  <DSSTox_FileID>
465_GEOGSE_v1a

>  <STRUCTURE_Formula>
H12Cl3CrO6

>  <STRUCTURE_MolecularWeight>
266.4468

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chromic chloride hexahydrate

>  <TestSubstance_CASRN>
10060-12-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
trichlorochromium hexahydrate

>  <STRUCTURE_SMILES>
Cl[Cr](Cl)Cl.O.O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3/f3Cl.Cr.6H2O/h3*1h;;;;;;;/q3*-1;m;;;;;;/rCl3Cr.6H2O/c1-4(2)3;;;;;;/h;6*1H2

>  <STRUCTURE_InChIKey>
LJAOOBNHPFKCDR-HZHIDYODCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2807

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2807

$$$$

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M  END
>  <DSSTox_RID>
55670

>  <DSSTox_CID>
2641

>  <DSSTox_Generic_SID>
22641

>  <DSSTox_FileID>
466_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H12ClNO2

>  <STRUCTURE_MolecularWeight>
213.6608

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Baclofen

>  <TestSubstance_CASRN>
1134-47-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-3-(4-chlorophenyl)butanoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h13H

>  <STRUCTURE_InChIKey>
KPYSYYIEGFHWSV-NDKGDYFDCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1656

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1656

$$$$

 31 34  0  0  0  0  0  0  0  0999 V2000
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 26 29  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55671

>  <DSSTox_CID>
21034

>  <DSSTox_Generic_SID>
41034

>  <DSSTox_FileID>
467_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H24ClFN4O3

>  <STRUCTURE_MolecularWeight>
446.9024

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
gefitinib

>  <TestSubstance_CASRN>
184475-35-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

>  <STRUCTURE_SMILES>
ClC1=C(F)C=CC(NC2=NC=NC3=CC(OC)=C(OCCCN4CCOCC4)C=C23)=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(F)C=CC(NC2=NC=NC3=CC(OC)=C(OCCCN4CCOCC4)C=C23)=C1

>  <STRUCTURE_InChI>
InChI=1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/f/h27H

>  <STRUCTURE_InChIKey>
XGALLCVXEZPNRQ-LELJVTLKCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4342;GSE8967

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4342;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967

$$$$

 13 14  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55672

>  <DSSTox_CID>
21112

>  <DSSTox_Generic_SID>
41112

>  <DSSTox_FileID>
468_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H13N

>  <STRUCTURE_MolecularWeight>
171.2383

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rasagiline

>  <TestSubstance_CASRN>
136236-51-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

>  <STRUCTURE_SMILES>
C#CCN[C@H]2C1=CC=CC=C1CC2

>  <STRUCTURE_Parent_SMILES>
C#CCN[C@H]2C1=CC=CC=C1CC2

>  <STRUCTURE_InChI>
InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1

>  <STRUCTURE_InChIKey>
RUOKEQAAGRXIBM-GFCCVEGCBG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1856

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1856

$$$$

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M  END
>  <DSSTox_RID>
55673

>  <DSSTox_CID>
21118

>  <DSSTox_Generic_SID>
41118

>  <DSSTox_FileID>
469_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H10O

>  <STRUCTURE_MolecularWeight>
230.2607

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sampangine

>  <TestSubstance_CASRN>
116664-93-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7H-benzo[de]anthracen-7-one

>  <STRUCTURE_SMILES>
O=C3C2=CC=CC1=CC=CC(C4=C3C=CC=C4)=C12

>  <STRUCTURE_Parent_SMILES>
O=C3C2=CC=CC1=CC=CC(C4=C3C=CC=C4)=C12

>  <STRUCTURE_InChI>
InChI=1/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H

>  <STRUCTURE_InChIKey>
HUKPVYBUJRAUAG-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10104;GSE10075;GSE10073

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10104;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10075;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10073

$$$$

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M  END
>  <DSSTox_RID>
55674

>  <DSSTox_CID>
1237

>  <DSSTox_Generic_SID>
21237

>  <DSSTox_FileID>
470_GEOGSE_v1a

>  <STRUCTURE_Formula>
C33H40N2O9

>  <STRUCTURE_MolecularWeight>
608.6787

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Reserpine

>  <TestSubstance_CASRN>
50-55-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate

>  <STRUCTURE_SMILES>
O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC

>  <STRUCTURE_Parent_SMILES>
O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC

>  <STRUCTURE_InChI>
InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

>  <STRUCTURE_InChIKey>
QEVHRUUCFGRFIF-MDEJGZGSBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9798;GSE9788

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9798;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9788

$$$$

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M  END
>  <DSSTox_RID>
55675

>  <DSSTox_CID>
2345

>  <DSSTox_Generic_SID>
22345

>  <DSSTox_FileID>
471_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H9Cl5

>  <STRUCTURE_MolecularWeight>
354.4863

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
o,p'-DDT

>  <TestSubstance_CASRN>
789-02-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

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

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

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

>  <STRUCTURE_InChIKey>
CVUGPAFCQJIYDT-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9252

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9252

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55676

>  <DSSTox_Generic_SID>
39697

>  <DSSTox_FileID>
472_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Transforming Growth Factor-Beta 1 (TGFbeta-1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE6653;GSE2015;GSE6727;GSE2705;GSE7144;GSE5178;GSE5151;GSE5150;GSE2770;GSE2558

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6653;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2015;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6727;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2705;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7144;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5151;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5150;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2558

$$$$

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    5.5591   -5.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55677

>  <DSSTox_CID>
3278

>  <DSSTox_Generic_SID>
23278

>  <DSSTox_FileID>
473_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H19N3S

>  <STRUCTURE_MolecularWeight>
261.3858

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methapyrilene

>  <TestSubstance_CASRN>
91-80-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine

>  <STRUCTURE_SMILES>
C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1

>  <STRUCTURE_Parent_SMILES>
C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1

>  <STRUCTURE_InChI>
InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

>  <STRUCTURE_InChIKey>
HNJJXZKZRAWDPF-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE5381;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5381;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    4.6553   -1.1499    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55678

>  <DSSTox_CID>
5791

>  <DSSTox_Generic_SID>
25791

>  <DSSTox_FileID>
474_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H7NO2

>  <STRUCTURE_MolecularWeight>
137.136

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
o-nitrotoluene (o-NT)

>  <TestSubstance_CASRN>
88-72-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-2-nitrobenzene

>  <STRUCTURE_SMILES>
[N+](=O)([O-])c1ccccc1C

>  <STRUCTURE_Parent_SMILES>
[N+](=O)([O-])c1ccccc1C

>  <STRUCTURE_InChI>
InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3

>  <STRUCTURE_InChIKey>
PLAZTCDQAHEYBI-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE4682

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4682

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3307    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55679

>  <DSSTox_CID>
4642

>  <DSSTox_Generic_SID>
24642

>  <DSSTox_FileID>
475_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H2BrClO2

>  <STRUCTURE_MolecularWeight>
173.3931

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
bromochloracetic acid (BCA)

>  <TestSubstance_CASRN>
5589-96-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)acetic acid

>  <STRUCTURE_SMILES>
O=C(C(Cl)Br)O

>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Br)O

>  <STRUCTURE_InChI>
InChI=1/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
GEHJBWKLJVFKPS-JSWHHWTPCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE4682

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4682

$$$$

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    6.9111   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3730   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3730   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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  4 13  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55680

>  <DSSTox_CID>
290

>  <DSSTox_Generic_SID>
20290

>  <DSSTox_FileID>
476_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H14ClN3O2S

>  <STRUCTURE_MolecularWeight>
323.7979

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Wyeth-14,643 [4-chloro-6(2,3-xylidino)-2-pyrimidinylthio]acetic acid

>  <TestSubstance_CASRN>
50892-23-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}thio)acetic acid

>  <STRUCTURE_SMILES>
ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C

>  <STRUCTURE_Parent_SMILES>
ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C

>  <STRUCTURE_InChI>
InChI=1/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)/f/h16,19H

>  <STRUCTURE_InChIKey>
SZRPDCCEHVWOJX-YSFRZULJCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE95;GSE9533

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533

$$$$

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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55681

>  <DSSTox_CID>
3235

>  <DSSTox_Generic_SID>
23235

>  <DSSTox_FileID>
477_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H14O6

>  <STRUCTURE_MolecularWeight>
182.1718

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
D-Mannitol

>  <TestSubstance_CASRN>
69-65-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
D-mannitol

>  <STRUCTURE_SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO

>  <STRUCTURE_Parent_SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO

>  <STRUCTURE_InChI>
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

>  <STRUCTURE_InChIKey>
FBPFZTCFMRRESA-KVTDHHQDBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE95

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95

$$$$

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M  END
>  <DSSTox_RID>
55682

>  <DSSTox_CID>
20619

>  <DSSTox_Generic_SID>
40619

>  <DSSTox_FileID>
478_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H28O2

>  <STRUCTURE_MolecularWeight>
348.4779

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
bexarotene

>  <TestSubstance_CASRN>
153559-49-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

>  <STRUCTURE_SMILES>
OC(C3=CC=C(C=C3)C(C2=CC1=C(C=C2C)C(C)(C)CCC(C)1C)=C)=O

>  <STRUCTURE_Parent_SMILES>
OC(C3=CC=C(C=C3)C(C2=CC1=C(C=C2C)C(C)(C)CCC(C)1C)=C)=O

>  <STRUCTURE_InChI>
InChI=1/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/f/h25H

>  <STRUCTURE_InChIKey>
NAVMQTYZDKMPEU-LNNLXFCOCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6914;GSE3952

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6914;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952

$$$$

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    3.1977   -2.6582    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55683

>  <DSSTox_CID>
141

>  <DSSTox_Generic_SID>
20141

>  <DSSTox_FileID>
479_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H6O

>  <STRUCTURE_MolecularWeight>
118.1326

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3-Benzofuran

>  <TestSubstance_CASRN>
271-89-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-benzofuran

>  <STRUCTURE_SMILES>
C1=COC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1=COC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

>  <STRUCTURE_InChIKey>
IANQTJSKSUMEQM-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE5128;GSE5127;GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

 16 15  0  0  0  0  0  0  0  0999 V2000
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    1.2133    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2142    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55684

>  <DSSTox_CID>
917

>  <DSSTox_Generic_SID>
20917

>  <DSSTox_FileID>
480_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H16Cl2N2

>  <STRUCTURE_MolecularWeight>
259.1748

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-(1-naphthyl)ethylenediamine Dihydrochliride

>  <TestSubstance_CASRN>
1465-25-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [551-09-7]

>  <STRUCTURE_ChemicalName_IUPAC>
N-naphthalen-1-ylethane-1,2-diamine dihydrochloride

>  <STRUCTURE_SMILES>
NCCNC1=C2C(C=CC=C2)=CC=C1.Cl.Cl

>  <STRUCTURE_Parent_SMILES>
NCCNC1=C2C(C=CC=C2)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H

>  <STRUCTURE_InChIKey>
MZNYWPRCVDMOJG-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5128;GSE5127;GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

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    2.6565   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  9  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55685

>  <DSSTox_CID>
1105

>  <DSSTox_Generic_SID>
21105

>  <DSSTox_FileID>
481_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6Cl5NO2

>  <STRUCTURE_MolecularWeight>
295.3347

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentachloronitrobenzene

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5128;GSE5127;GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.7579   -1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4547   -4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6601    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
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  4  8  1  0  0  0  0
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  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
55686

>  <DSSTox_CID>
916

>  <DSSTox_Generic_SID>
20916

>  <DSSTox_FileID>
482_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H10N2

>  <STRUCTURE_MolecularWeight>
158.1998

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,5-Naphthalenediamine

>  <TestSubstance_CASRN>
2243-62-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
naphthalene-1,5-diamine

>  <STRUCTURE_SMILES>
NC1=C2C(=CC=C1)C(=CC=C2)N

>  <STRUCTURE_Parent_SMILES>
NC1=C2C(=CC=C1)C(=CC=C2)N

>  <STRUCTURE_InChI>
InChI=1/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2

>  <STRUCTURE_InChIKey>
KQSABULTKYLFEV-UHFFFAOYAR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5128;GSE5127;GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

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M  END
>  <DSSTox_RID>
55687

>  <DSSTox_CID>
20935

>  <DSSTox_Generic_SID>
40935

>  <DSSTox_FileID>
483_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H10O4

>  <STRUCTURE_MolecularWeight>
218.2054

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,3-Dimethoxy-1,4-naphthoquinone (DMNQ)

>  <TestSubstance_CASRN>
6956-96-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,3-dimethoxynaphthalene-1,4-dione

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3

>  <STRUCTURE_InChIKey>
ZEGDFCCYTFPECB-UHFFFAOYAQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6907

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907

$$$$

  7  7  0  0  0  0  0  0  0  0999 V2000
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    1.3292   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -2.3032    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55688

>  <DSSTox_CID>
1124

>  <DSSTox_Generic_SID>
21124

>  <DSSTox_FileID>
484_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6O

>  <STRUCTURE_MolecularWeight>
94.1112

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenol

>  <TestSubstance_CASRN>
108-95-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
phenol

>  <STRUCTURE_SMILES>
OC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
OC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

>  <STRUCTURE_InChIKey>
ISWSIDIOOBJBQZ-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6907

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907

$$$$

  9  2  0  0  0  0  0  0  0  0999 V2000
    3.0636   -1.4338    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -2.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -3.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.6723    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
M  END
>  <DSSTox_RID>
55689

>  <DSSTox_CID>
21170

>  <DSSTox_Generic_SID>
41170

>  <DSSTox_FileID>
485_GEOGSE_v1a

>  <STRUCTURE_Formula>
H12Cl2NiO6

>  <STRUCTURE_MolecularWeight>
237.6911

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nickel chloride hexahydrate

>  <TestSubstance_CASRN>
7791-20-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloronickel hexahydrate

>  <STRUCTURE_SMILES>
Cl[Ni]Cl.O.O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Ni.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;

>  <STRUCTURE_InChIKey>
LAIZPRYFQUWUBN-GPHKFXFTCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6907;GSE4852;GSE8865

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4852;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865

$$$$

 27 24  0  0  0  0  0  0  0  0999 V2000
   10.3722    4.0839    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6581    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    7.9775    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    5.4975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2919    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.3515    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    4.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.5170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4525    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    2.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    1.1885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9780    5.4970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3746    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    4.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515    4.1690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5912    3.3685    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.2055    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7152    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    6.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    6.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4949    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  3  2  0  0  0  0
 11  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 24  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 23 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
55690

>  <DSSTox_CID>
96

>  <DSSTox_Generic_SID>
39240

>  <DSSTox_FileID>
486_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H10K2O15Sb2

>  <STRUCTURE_MolecularWeight>
667.8726

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Antimony potassium tartrate trihydrate

>  <TestSubstance_CASRN>
28300-74-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate

>  <STRUCTURE_SMILES>
O=C3C2C(O[Sb]1OC(C(O[Sb](O3)O2)C([O-])=O)C(O1)=O)C([O-])=O.[K+].[K+].O.O.O

>  <STRUCTURE_InChI>
InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;

>  <STRUCTURE_InChIKey>
WBTCZEPSIIFINA-DYFLWLNICK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6907

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907

$$$$

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.8894    0.0000    0.0000 Hg  0  2  0  0  0  0  0  0  0  0  0  0
    1.9087    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0477    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55691

>  <DSSTox_CID>
811

>  <DSSTox_Generic_SID>
20811

>  <DSSTox_FileID>
487_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Hg

>  <STRUCTURE_MolecularWeight>
271.496

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mercuric chloride

>  <TestSubstance_CASRN>
7487-94-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
mercury(2+) dichloride

>  <STRUCTURE_SMILES>
[Hg+2].[Cl-].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2/f2Cl.Hg/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
LWJROJCJINYWOX-ZZJRNXLTCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6907;GSE2183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55692

>  <DSSTox_Generic_SID>
41088

>  <DSSTox_FileID>
488_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
P. nigrum ethyl acetate extract

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3035

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3035

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55693

>  <DSSTox_Generic_SID>
34873

>  <DSSTox_FileID>
489_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Pyrethrin

>  <TestSubstance_CASRN>
8003-34-7

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of six components pyrethrin I [121-21-1]; pyrethrin II [121-29-9]; cinerin I [25402-06-6]; cinerin II [121-20-0]; jasmolin I [4466-14-2]; jasmolin II [1172-63-0]

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3035

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3035

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55694

>  <DSSTox_Generic_SID>
40483

>  <DSSTox_FileID>
490_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Follicle-Stimulating Hormone (FSH)

>  <TestSubstance_CASRN>
9002-68-0

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE509

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE509

$$$$

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.9875   -0.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -2.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    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  5  2  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  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
55695

>  <DSSTox_CID>
20635

>  <DSSTox_Generic_SID>
40635

>  <DSSTox_FileID>
491_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H8N2

>  <STRUCTURE_MolecularWeight>
156.1839

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dipyridyl (DP)

>  <TestSubstance_CASRN>
366-18-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-bipyridine

>  <STRUCTURE_SMILES>
C1(C2=CC=CC=N2)=CC=CC=N1

>  <STRUCTURE_Parent_SMILES>
C1(C2=CC=CC=N2)=CC=CC=N1

>  <STRUCTURE_InChI>
InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H

>  <STRUCTURE_InChIKey>
ROFVEXUMMXZLPA-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3296;GSE4897;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3296;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4897;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4407   -4.6626    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3475    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.4012    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.7347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.0724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55696

>  <DSSTox_CID>
12076

>  <DSSTox_Generic_SID>
32076

>  <DSSTox_FileID>
492_GEOGSE_v1a

>  <STRUCTURE_Formula>
Na2O4Se

>  <STRUCTURE_MolecularWeight>
188.9371

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium selenate

>  <TestSubstance_CASRN>
13410-01-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
disodium selenate

>  <STRUCTURE_SMILES>
O=[Se]([O-])([O-])=O.[Na+].[Na+]

>  <STRUCTURE_InChI>
InChI=1/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4Se/q2m;-2

>  <STRUCTURE_InChIKey>
MHQOTKLEMKRJIR-CWDITHHTCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9311

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9311

$$$$

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.6485   -4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919   -3.4650    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6506   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -2.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -4.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55697

>  <DSSTox_CID>
1080

>  <DSSTox_Generic_SID>
21080

>  <DSSTox_FileID>
493_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H19N3O3S

>  <STRUCTURE_MolecularWeight>
345.4161

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
omeprazole

>  <TestSubstance_CASRN>
73590-58-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole

>  <STRUCTURE_SMILES>
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C

>  <STRUCTURE_Parent_SMILES>
O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C

>  <STRUCTURE_InChI>
InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H

>  <STRUCTURE_InChIKey>
SUBDBMMJDZJVOS-LILDFLRNCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3240;GSE8858;GSE1808

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1808

$$$$

 33 35  0  0  1  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
55698

>  <DSSTox_CID>
17146

>  <DSSTox_Generic_SID>
37146

>  <DSSTox_FileID>
494_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H18N5O13P3S

>  <STRUCTURE_MolecularWeight>
553.2726

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Methyl-thio-ATP (2mA)

>  <TestSubstance_CASRN>
43170-89-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(methylthio)adenosine 5'-(tetrahydrogen triphosphate)

>  <STRUCTURE_SMILES>
NC1=NC(SC)=NC2=C1N=CN2[C@@H]3O[C@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H](O)[C@H]3O

>  <STRUCTURE_Parent_SMILES>
NC1=NC(SC)=NC2=C1N=CN2[C@@H]3O[C@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H](O)[C@H]3O

>  <STRUCTURE_InChI>
InChI=1/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h19-20,22,24H,12H2

>  <STRUCTURE_InChIKey>
XNOBOKJVOTYSJV-LASLXNABDZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4962;GSE370

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE370

$$$$

 15 15  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55699

>  <DSSTox_CID>
3175

>  <DSSTox_Generic_SID>
23175

>  <DSSTox_FileID>
495_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H17NO3

>  <STRUCTURE_MolecularWeight>
211.2576

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isoproterenol (Iso)

>  <TestSubstance_CASRN>
7683-59-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}benzene-1,2-diol

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

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

>  <STRUCTURE_InChI>
InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

>  <STRUCTURE_InChIKey>
JWZZKOKVBUJMES-UHFFFAOYAN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4964;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 25 25  0  0  1  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55700

>  <DSSTox_CID>
2947

>  <DSSTox_Generic_SID>
22947

>  <DSSTox_FileID>
496_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H32O5

>  <STRUCTURE_MolecularWeight>
352.4651

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Prostaglandin E2 (PGE2)

>  <TestSubstance_CASRN>
363-24-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/f/h24H

>  <STRUCTURE_InChIKey>
XEYBRNLFEZDVAW-BYBMZJNJDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4964;GSE395

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE395

$$$$

 25 28  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
55701

>  <DSSTox_CID>
2408

>  <DSSTox_Generic_SID>
22408

>  <DSSTox_FileID>
497_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H14O5S

>  <STRUCTURE_MolecularWeight>
354.3765

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
phenol red

>  <TestSubstance_CASRN>
143-74-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol

>  <STRUCTURE_SMILES>
S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O

>  <STRUCTURE_Parent_SMILES>
S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O

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

>  <STRUCTURE_InChIKey>
BELBBZDIHDAJOR-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7947

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7947

$$$$

 34 37  0  0  1  0  0  0  0  0999 V2000
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    0.0000   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6241   -4.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -4.6819    0.0000 H   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 20  1  1  0  0  0
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  2  8  1  0  0  0  0
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  4  6  1  0  0  0  0
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 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  2  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
55702

>  <DSSTox_CID>
17653

>  <DSSTox_Generic_SID>
37653

>  <DSSTox_FileID>
498_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H24N2O8

>  <STRUCTURE_MolecularWeight>
444.4346

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Doxycycline (DOX) (DOXY)

>  <TestSubstance_CASRN>
564-25-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

>  <STRUCTURE_SMILES>
O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O

>  <STRUCTURE_Parent_SMILES>
O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O

>  <STRUCTURE_InChI>
InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1/f/h23H2

>  <STRUCTURE_InChIKey>
JBIWCJUYHHGXTC-RFTRKGKODR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7662;GSE8858;GSE7678;GSE2699;GSE5267;GSE10431;GSE7159;GSE12394

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7662;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7678;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5267;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10431;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12394

$$$$

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.9063   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -1.9990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.9303    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55703

>  <DSSTox_CID>
20948

>  <DSSTox_Generic_SID>
40948

>  <DSSTox_FileID>
499_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H11NaO2

>  <STRUCTURE_MolecularWeight>
186.1829

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium 4-phenylbutyrate

>  <TestSubstance_CASRN>
1716-12-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1821-12-1]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium 4-phenylbutanoate

>  <STRUCTURE_SMILES>
O=C(CCCC1=CC=CC=C1)[O-].[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(CCCC1=CC=CC=C1)O

>  <STRUCTURE_InChI>
InChI=1/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1/fC10H11O2.Na/q-1;m

>  <STRUCTURE_InChIKey>
VPZRWNZGLKXFOE-CFCBKFNFCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE620

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE620

$$$$

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55704

>  <DSSTox_CID>
20180

>  <DSSTox_Generic_SID>
40180

>  <DSSTox_FileID>
500_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Co

>  <STRUCTURE_MolecularWeight>
129.8392

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cobalt chloride

>  <TestSubstance_CASRN>
7646-79-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cobalt(2+) dichloride

>  <STRUCTURE_SMILES>
[Co+2].[Cl-].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2ClH.Co/h2*1H;/q;;+2/p-2/f2Cl.Co/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
GVPFVAHMJGGAJG-ARVHXSLACZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5892

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5892

$$$$

  7  4  0  0  0  0  0  0  0  0999 V2000
    2.6600   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3320    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3320    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  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>
55705

>  <DSSTox_CID>
1420

>  <DSSTox_Generic_SID>
21420

>  <DSSTox_FileID>
501_GEOGSE_v1a

>  <STRUCTURE_Formula>
Na2O4W

>  <STRUCTURE_MolecularWeight>
293.8171

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium Tungstate

>  <TestSubstance_CASRN>
13472-45-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
disodium dioxido(dioxo)tungsten

>  <STRUCTURE_SMILES>
O=[W](=O)([O-])[O-].[Na+].[Na+]

>  <STRUCTURE_InChI>
InChI=1/2Na.4O.W/q2*+1;;;2*-1;/r2Na.O4W/c;;1-5(2,3)4/q2*+1;-2

>  <STRUCTURE_InChIKey>
XMVONEAAOPAGAO-SERXSUTLAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2470

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2470

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    5.9822   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640   -1.1546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3031    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
    2.6561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    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  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
  5  6  1  0  0  0  0
  5  9  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
M  END
>  <DSSTox_RID>
55706

>  <DSSTox_CID>
1834

>  <DSSTox_Generic_SID>
21834

>  <DSSTox_FileID>
502_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5NO3

>  <STRUCTURE_MolecularWeight>
139.1088

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
p-Nitrophenol

>  <TestSubstance_CASRN>
100-02-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-nitrophenol

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

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

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

>  <STRUCTURE_InChIKey>
BTJIUGUIPKRLHP-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9262;GSE9190

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9190

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.3040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4536    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1497    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
  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
  8 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
55707

>  <DSSTox_CID>
5765

>  <DSSTox_Generic_SID>
25765

>  <DSSTox_FileID>
503_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5NO3

>  <STRUCTURE_MolecularWeight>
139.1088

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
m-Nitrophenol

>  <TestSubstance_CASRN>
554-84-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-nitrophenol

>  <STRUCTURE_SMILES>
OC1=CC=CC(=C1)[N+]([O-])=O

>  <STRUCTURE_Parent_SMILES>
OC1=CC=CC(=C1)[N+]([O-])=O

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

>  <STRUCTURE_InChIKey>
RTZZCYNQPHTPPL-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9262;GSE9228

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9228

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.6582    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -2.3044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1499    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6553   -3.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.1499    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 10  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  6  2  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
M  END
>  <DSSTox_RID>
55708

>  <DSSTox_CID>
1790

>  <DSSTox_Generic_SID>
21790

>  <DSSTox_FileID>
504_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5NO3

>  <STRUCTURE_MolecularWeight>
139.1088

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
o-Nitrophenol

>  <TestSubstance_CASRN>
88-75-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-nitrophenol

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

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

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

>  <STRUCTURE_InChIKey>
IQUPABOKLQSFBK-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9262;GSE9227

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9227

$$$$

 24 27  0  0  1  0  0  0  0  0999 V2000
    4.4953   -2.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4164   -3.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6012   -3.2366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7430   -2.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7430   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4953   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -4.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6012   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -5.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -3.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -5.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  6  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  1  0  0  0
  4 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  1  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
55709

>  <DSSTox_CID>
20965

>  <DSSTox_Generic_SID>
40965

>  <DSSTox_FileID>
505_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H28O

>  <STRUCTURE_MolecularWeight>
272.425

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
androstenone ((5alpha)-androst-16-en-3-one)

>  <TestSubstance_CASRN>
18339-16-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5alpha)-androst-16-en-3-one

>  <STRUCTURE_SMILES>
[H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC=C2

>  <STRUCTURE_Parent_SMILES>
[H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC=C2

>  <STRUCTURE_InChI>
InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
HFVMLYAGWXSTQI-QYXZOKGRBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE7409

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7409

$$$$

 14 14  0  0  0  0  0  0  0  0999 V2000
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    5.7776   -3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.9584    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.7594   -4.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 14  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>
55710

>  <DSSTox_CID>
364

>  <DSSTox_Generic_SID>
20364

>  <DSSTox_FileID>
506_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H15Cl2N2O2P

>  <STRUCTURE_MolecularWeight>
261.086

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cyclophosphamide

>  <TestSubstance_CASRN>
50-18-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide

>  <STRUCTURE_SMILES>
ClCCN(CCCl)[P]1(=O)NCCCO1

>  <STRUCTURE_Parent_SMILES>
ClCCN(CCCl)[P]1(=O)NCCCO1

>  <STRUCTURE_InChI>
InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H

>  <STRUCTURE_InChIKey>
CMSMOCZEIVJLDB-KZFATGLACB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6304;GSE6861

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55711

>  <DSSTox_Generic_SID>
41076

>  <DSSTox_FileID>
507_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
neurotensin

>  <TestSubstance_CASRN>
39379-15-2

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
13 residue peptide

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9638

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9638

$$$$

 28 29  0  0  1  0  0  0  0  0999 V2000
    2.3037   -4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -6.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7594   -3.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9112   -4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55712

>  <DSSTox_CID>
20980

>  <DSSTox_Generic_SID>
40980

>  <DSSTox_FileID>
508_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H25BN4O4

>  <STRUCTURE_MolecularWeight>
384.2372

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
bortezomib

>  <TestSubstance_CASRN>
179324-69-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

>  <STRUCTURE_SMILES>
O=C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)B(O)O)=O)C1=NC=CN=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)B(O)O)=O)C1=NC=CN=C1

>  <STRUCTURE_InChI>
InChI=1/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1/f/h23-24H

>  <STRUCTURE_InChIKey>
GXJABQQUPOEUTA-CPVFBZJHDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9782;GSE8957;GSE5307;GSE11771;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9782;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8957;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5307;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11771;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55713

>  <DSSTox_Generic_SID>
40915

>  <DSSTox_FileID>
509_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
SLx-2119

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE8686

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686

$$$$

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    3.4611   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1522   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    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
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  3 10  1  6  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55714

>  <DSSTox_CID>
20546

>  <DSSTox_Generic_SID>
40546

>  <DSSTox_FileID>
510_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12O4

>  <STRUCTURE_MolecularWeight>
148.1571

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mevalonate

>  <TestSubstance_CASRN>
150-97-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R)-3,5-dihydroxy-3-methylpentanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C[C@@](O)(C)CCO

>  <STRUCTURE_Parent_SMILES>
O=C(O)C[C@@](O)(C)CCO

>  <STRUCTURE_InChI>
InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H

>  <STRUCTURE_InChIKey>
KJTLQQUUPVSXIM-LBIZQRFBDI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE8686

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.6082   -2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -1.9953    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.0000    0.0000 C   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
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55715

>  <DSSTox_CID>
1815

>  <DSSTox_Generic_SID>
21815

>  <DSSTox_FileID>
511_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5Cl2N

>  <STRUCTURE_MolecularWeight>
162.0166

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,4-dichloroaniline (3,4-DCA)

>  <TestSubstance_CASRN>
95-76-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,4-dichloroaniline

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

>  <STRUCTURE_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE6228

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6228

$$$$

 20 21  0  0  0  0  0  0  0  0999 V2000
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    5.7592   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55716

>  <DSSTox_CID>
20987

>  <DSSTox_Generic_SID>
40987

>  <DSSTox_FileID>
512_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H14O4

>  <STRUCTURE_MolecularWeight>
270.28

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
caffeic acid phenethyl ester (CAPE)

>  <TestSubstance_CASRN>
104594-70-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
benzyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

>  <STRUCTURE_SMILES>
O=C(OCC2=CC=CC=C2)/C=C/C1=CC(O)=C(O)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(OCC2=CC=CC=C2)/C=C/C1=CC(O)=C(O)C=C1

>  <STRUCTURE_InChI>
InChI=1/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/b9-7+

>  <STRUCTURE_InChIKey>
WWVKQTNONPWVEL-VQHVLOKHBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10465;GSE10413;GSE10429;GSE8102

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10413;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10429;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8102

$$$$

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    1.0135   -4.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55717

>  <DSSTox_CID>
20986

>  <DSSTox_Generic_SID>
40986

>  <DSSTox_FileID>
513_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H28O3

>  <STRUCTURE_MolecularWeight>
316.4345

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cafestol

>  <TestSubstance_CASRN>
469-83-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3bS,5aS,7R,8R,10aR,10bS)-7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol

>  <STRUCTURE_SMILES>
O[C@]2(CO)C[C@@](C[C@H]2CC3)4[C@]3([H])[C@@]1(C)[C@@](CC4)([H])C5=C(OC=C5)CC1

>  <STRUCTURE_Parent_SMILES>
O[C@]2(CO)C[C@@](C[C@H]2CC3)4[C@]3([H])[C@@]1(C)[C@@](CC4)([H])C5=C(OC=C5)CC1

>  <STRUCTURE_InChI>
InChI=1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13?,15-,17+,18-,19+,20+/m1/s1

>  <STRUCTURE_InChIKey>
DNJVYWXIDISQRD-GTATUSGQBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3809

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3809

$$$$

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.9333    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.8665    0.0336    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0075    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55718

>  <DSSTox_CID>
20449

>  <DSSTox_Generic_SID>
40449

>  <DSSTox_FileID>
514_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cl2Cu

>  <STRUCTURE_MolecularWeight>
134.452

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Copper Chloride (CuCl2)

>  <TestSubstance_CASRN>
7447-39-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
copper(2+) dichloride

>  <STRUCTURE_SMILES>
[Cu+2].[Cl-].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m

>  <STRUCTURE_InChIKey>
ORTQZVOHEJQUHG-KPGHBSTOCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183

$$$$

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M  END
>  <DSSTox_RID>
55719

>  <DSSTox_CID>
983

>  <DSSTox_Generic_SID>
20983

>  <DSSTox_FileID>
515_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H9NO2

>  <STRUCTURE_MolecularWeight>
247.2482

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-nitropyrene

>  <TestSubstance_CASRN>
5522-43-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-nitropyrene

>  <STRUCTURE_SMILES>
O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-]

>  <STRUCTURE_Parent_SMILES>
O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-]

>  <STRUCTURE_InChI>
InChI=1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

>  <STRUCTURE_InChIKey>
ALRLPDGCPYIVHP-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183

$$$$

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 15 16  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55720

>  <DSSTox_CID>
20932

>  <DSSTox_Generic_SID>
40932

>  <DSSTox_FileID>
516_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H11N

>  <STRUCTURE_MolecularWeight>
217.2652

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1-aminopyrene

>  <TestSubstance_CASRN>
1606-67-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pyren-1-amine

>  <STRUCTURE_SMILES>
NC1=CC=C4C2=C3C(C=CC=C3C=C4)=CC=C12

>  <STRUCTURE_Parent_SMILES>
NC1=CC=C4C2=C3C(C=CC=C3C=C4)=CC=C12

>  <STRUCTURE_InChI>
InChI=1/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

>  <STRUCTURE_InChIKey>
YZVWKHVRBDQPMQ-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183

$$$$

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M  END
>  <DSSTox_RID>
55721

>  <DSSTox_CID>
20625

>  <DSSTox_Generic_SID>
40625

>  <DSSTox_FileID>
517_GEOGSE_v1a

>  <STRUCTURE_Formula>
C72H85N19O18S5

>  <STRUCTURE_MolecularWeight>
1664.8868

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
thiostrepton

>  <TestSubstance_CASRN>
1393-48-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem, tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N-{3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl}-2-[(11E)-37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

>  <STRUCTURE_SMILES>
O=C(N/C(C6=NC5CS6)=C/C)C(C(C)O)NC(C1=CSC(C(NC8=O)(CC%10)C(C3=CSC(C(C(C)OC(C7=NC(C(O)C9NC(C(C)CC)C(NC(C)C(NC(C(NC8C)=O)=C)=O)=O)=C(C=C9)C(C(C)O)=C7)=O)NC(C4=CSC(C(C(O)(C)C(C)O)NC5=O)=N4)=O)=N3)N=C%10C2=NC(C(NC(C(NC(C(N)=O)=C)=O)=C)=O)=CS2)=N1)=O

>  <STRUCTURE_Parent_SMILES>
O=C(N/C(C6=NC5CS6)=C/C)C(C(C)O)NC(C1=CSC(C(NC8=O)(CC%10)C(C3=CSC(C(C(C)OC(C7=NC(C(O)C9NC(C(C)CC)C(NC(C)C(NC(C(NC8C)=O)=C)=O)=O)=C(C=C9)C(C(C)O)=C7)=O)NC(C4=CSC(C(C(O)(C)C(C)O)NC5=O)=N4)=O)=N3)N=C%10C2=NC(C(NC(C(NC(C(N)=O)=C)=O)=C)=O)=CS2)=N1)=O

>  <STRUCTURE_InChI>
InChI=1/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15+/f/h74-78,82,88-91H,73H2

>  <STRUCTURE_InChIKey>
NSFFHOGKXHRQEW-PBNNIOEEDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6096

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6096

$$$$

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M  END
>  <DSSTox_RID>
55722

>  <DSSTox_CID>
3322

>  <DSSTox_Generic_SID>
23322

>  <DSSTox_FileID>
518_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H35NO2

>  <STRUCTURE_MolecularWeight>
429.5937

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mifepristone (RU486)

>  <TestSubstance_CASRN>
84371-65-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one

>  <STRUCTURE_SMILES>
C/23=C1/C(=C\C(CC1)=O)CC[C@H]\2[C@H]5[C@](C[C@@H]3c4ccc(cc4)N(C)C)([C@@](C#CC)(O)CC5)C

>  <STRUCTURE_Parent_SMILES>
C/23=C1/C(=C\C(CC1)=O)CC[C@H]\2[C@H]5[C@](C[C@@H]3c4ccc(cc4)N(C)C)([C@@](C#CC)(O)CC5)C

>  <STRUCTURE_InChI>
InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

>  <STRUCTURE_InChIKey>
VKHAHZOOUSRJNA-GCNJZUOMBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6509;GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55723

>  <DSSTox_CID>
9616

>  <DSSTox_Generic_SID>
29616

>  <DSSTox_FileID>
519_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H4N2

>  <STRUCTURE_MolecularWeight>
68.0773

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
imidazole

>  <TestSubstance_CASRN>
288-32-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1H-imidazole

>  <STRUCTURE_SMILES>
N1=CNC=C1

>  <STRUCTURE_Parent_SMILES>
N1=CNC=C1

>  <STRUCTURE_InChI>
InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H

>  <STRUCTURE_InChIKey>
RAXXELZNTBOGNW-JLSKMEETCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4043

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4043

$$$$

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M  END
>  <DSSTox_RID>
55724

>  <DSSTox_CID>
5486

>  <DSSTox_Generic_SID>
25486

>  <DSSTox_FileID>
520_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H18ClNO3

>  <STRUCTURE_MolecularWeight>
247.7185

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isoproterenol hydrochloride

>  <TestSubstance_CASRN>
51-30-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [7683-59-2]

>  <STRUCTURE_ChemicalName_IUPAC>
4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol hydrochloride

>  <STRUCTURE_SMILES>
Cl.Oc1ccc(cc1O)C(O)CNC(C)C

>  <STRUCTURE_Parent_SMILES>
Oc1ccc(cc1O)C(O)CNC(C)C

>  <STRUCTURE_InChI>
InChI=1/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H

>  <STRUCTURE_InChIKey>
IROWCYIEJAOFOW-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7999

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7999

$$$$

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M  END
>  <DSSTox_RID>
55725

>  <DSSTox_CID>
5527

>  <DSSTox_Generic_SID>
25527

>  <DSSTox_FileID>
521_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H34O4

>  <STRUCTURE_MolecularWeight>
386.5244

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Medroxyprogesterone acetate (MPA)

>  <TestSubstance_CASRN>
71-58-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate

>  <STRUCTURE_SMILES>
CC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O

>  <STRUCTURE_Parent_SMILES>
CC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

>  <STRUCTURE_InChIKey>
PSGAAPLEWMOORI-PEINSRQWBX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE10392;GSE12446

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10392;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12446

$$$$

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M  END
>  <DSSTox_RID>
55726

>  <DSSTox_CID>
20642

>  <DSSTox_Generic_SID>
40642

>  <DSSTox_FileID>
522_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H24O8

>  <STRUCTURE_MolecularWeight>
428.4319

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Wortmannin

>  <TestSubstance_CASRN>
19545-26-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,6bR,9aS,11R,11bR)-1-(methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate

>  <STRUCTURE_SMILES>
O=C1C([C@@](CC5)([H])[C@@]3(C)C5=O)=C([C@H](OC(C)=O)C3)[C@]4(C)C2=C1OC=C2C(O[C@@H]4COC)=O

>  <STRUCTURE_Parent_SMILES>
O=C1C([C@@](CC5)([H])[C@@]3(C)C5=O)=C([C@H](OC(C)=O)C3)[C@]4(C)C2=C1OC=C2C(O[C@@H]4COC)=O

>  <STRUCTURE_InChI>
InChI=1/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

>  <STRUCTURE_InChIKey>
QDLHCMPXEPAAMD-QAIWCSMKBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7495

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7495

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55727

>  <DSSTox_Generic_SID>
40639

>  <DSSTox_FileID>
523_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Vascular Endothelial Growth Factor (VEGF)

>  <TestSubstance_CASRN>
127464-60-2

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE3355

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3355

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55728

>  <DSSTox_Generic_SID>
40415

>  <DSSTox_FileID>
524_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Angiopoietin-1 (Ang-1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3355

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3355

$$$$

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M  END
>  <DSSTox_RID>
55729

>  <DSSTox_CID>
20966

>  <DSSTox_Generic_SID>
40966

>  <DSSTox_FileID>
525_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H19NO4

>  <STRUCTURE_MolecularWeight>
265.305

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Anisomycin

>  <TestSubstance_CASRN>
22862-76-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate

>  <STRUCTURE_SMILES>
O=C(C)O[C@H]1[C@@H](CC2=CC=C(OC)C=C2)NC[C@@H]1O

>  <STRUCTURE_Parent_SMILES>
O=C(C)O[C@H]1[C@@H](CC2=CC=C(OC)C=C2)NC[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1

>  <STRUCTURE_InChIKey>
YKJYKKNCCRKFSL-RDBSUJKOBB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8229

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8229

$$$$

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M  END
>  <DSSTox_RID>
55730

>  <DSSTox_CID>
17672

>  <DSSTox_Generic_SID>
37672

>  <DSSTox_FileID>
526_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7NaO2

>  <STRUCTURE_MolecularWeight>
110.0869

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
sodium butyrate

>  <TestSubstance_CASRN>
156-54-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [107-92-6 ]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium butyrate

>  <STRUCTURE_SMILES>
O=C(CCC)[O-].[Na+]

>  <STRUCTURE_Parent_SMILES>
O=C(CCC)O

>  <STRUCTURE_InChI>
InChI=1/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/fC4H7O2.Na/q-1;m

>  <STRUCTURE_InChIKey>
MFBOGIVSZKQAPD-LEABBCRSCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4410;GSE3970

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3970

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55731

>  <DSSTox_Generic_SID>
40826

>  <DSSTox_FileID>
527_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
calcineurin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3456

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3456

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55732

>  <DSSTox_CID>
4384

>  <DSSTox_Generic_SID>
35012

>  <DSSTox_FileID>
528_GEOGSE_v1a

>  <STRUCTURE_Formula>
Zn

>  <STRUCTURE_MolecularWeight>
65.409

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Zinc

>  <TestSubstance_CASRN>
7440-66-6

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
zinc

>  <STRUCTURE_SMILES>
[Zn]

>  <STRUCTURE_InChI>
InChI=1/Zn

>  <STRUCTURE_InChIKey>
HCHKCACWOHOZIP-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2969;GSE5590;GSE7668

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2969;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5590;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668

$$$$

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M  END
>  <DSSTox_RID>
55733

>  <DSSTox_CID>
20587

>  <DSSTox_Generic_SID>
40587

>  <DSSTox_FileID>
529_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H12O4

>  <STRUCTURE_MolecularWeight>
244.2427

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
piceatannol

>  <TestSubstance_CASRN>
10083-24-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

>  <STRUCTURE_SMILES>
OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1O

>  <STRUCTURE_Parent_SMILES>
OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1O

>  <STRUCTURE_InChI>
InChI=1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

>  <STRUCTURE_InChIKey>
CDRPUGZCRXZLFL-OWOJBTEDBC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4176

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4176

$$$$

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M  END
>  <DSSTox_RID>
55734

>  <DSSTox_CID>
20419

>  <DSSTox_Generic_SID>
40419

>  <DSSTox_FileID>
530_GEOGSE_v1a

>  <STRUCTURE_Formula>
C45H69N5O8S

>  <STRUCTURE_MolecularWeight>
840.1231

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Apratoxin A

>  <TestSubstance_CASRN>
350791-64-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,5S,7S,8S,12S,13E,17S,20S,23S,28aS)-23-[(2R)-butan-2-yl]-3-tert-butyl-7-hydroxy-17-(4-methoxybenzyl)-5,8,14,19,20,22-hexamethyl-3,4,5,6,7,8,11,12,16,17,19,20,22,23,26,27,28,28a-octadecahydro-1H-12,9-(azeno)pyrrolo[2,1-c][1,19,4,7,10,13]oxathiatetraazacyclohexacosine-1,15,18,21,24-pentone

>  <STRUCTURE_SMILES>
O=C(N(C)[C@H](C(N([C@H](C(N2CCC[C@H]2C(O[C@H]([C@@](C)(C)C)C[C@@H](C)C[C@H](O)[C@@H](C3=N[C@@H](/C=C4C)CS3)C)=O)=O)[C@H](C)CC)C)=O)C)[C@@H](NC/4=O)CC1=CC=C(OC)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N(C)[C@H](C(N([C@H](C(N2CCC[C@H]2C(O[C@H]([C@@](C)(C)C)C[C@@H](C)C[C@H](O)[C@@H](C3=N[C@@H](/C=C4C)CS3)C)=O)=O)[C@H](C)CC)C)=O)C)[C@@H](NC/4=O)CC1=CC=C(OC)C=C1

>  <STRUCTURE_InChI>
InChI=1/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27+,29-,30-,32-,34-,35?,36-,37-,38?/m0/s1/f/h47H

>  <STRUCTURE_InChIKey>
KXUJXPZXILTXDA-NYMDOLOBDS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2742

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2742

$$$$

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M  END
>  <DSSTox_RID>
55735

>  <DSSTox_CID>
752

>  <DSSTox_Generic_SID>
20752

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C3H2ClF5O

>  <STRUCTURE_MolecularWeight>
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>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
isoflurane

>  <TestSubstance_CASRN>
26675-46-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-chloro-2,2,2-trifluoroethyl difluoromethyl ether

>  <STRUCTURE_SMILES>
FC(C(OC(F)F)Cl)(F)F

>  <STRUCTURE_Parent_SMILES>
FC(C(OC(F)F)Cl)(F)F

>  <STRUCTURE_InChI>
InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

>  <STRUCTURE_InChIKey>
PIWKPBJCKXDKJR-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1616;GSE752;GSE6433;GSE358;GSE359

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE752;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE358;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE359

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M  END
>  <DSSTox_RID>
55736

>  <DSSTox_CID>
21035

>  <DSSTox_Generic_SID>
41035

>  <DSSTox_FileID>
532_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H26O4

>  <STRUCTURE_MolecularWeight>
294.3859

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Gingerol

>  <TestSubstance_CASRN>
23513-14-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

>  <STRUCTURE_SMILES>
O=C(C[C@H](CCCCC)O)CCC1=CC=C(O)C(OC)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(C[C@H](CCCCC)O)CCC1=CC=C(O)C(OC)=C1

>  <STRUCTURE_InChI>
InChI=1/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

>  <STRUCTURE_InChIKey>
NLDDIKRKFXEWBK-AWEZNQCLBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9359

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9359

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
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>  <DSSTox_Generic_SID>
40855

>  <DSSTox_FileID>
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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Glial derived neurotrophic factor (GDNF)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11133

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11133

$$$$

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M  END
>  <DSSTox_RID>
55738

>  <DSSTox_CID>
21014

>  <DSSTox_Generic_SID>
41014

>  <DSSTox_FileID>
534_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H10O2S

>  <STRUCTURE_MolecularWeight>
134.1967

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dimethyl sulfoniopropionate (DMSP)

>  <TestSubstance_CASRN>
7314-30-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(dimethylsulfonio)propanoate

>  <STRUCTURE_SMILES>
[O-]C(CC[S+](C)C)=O

>  <STRUCTURE_Parent_SMILES>
[O-]C(CC[S+](C)C)=O

>  <STRUCTURE_InChI>
InChI=1/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3

>  <STRUCTURE_InChIKey>
DFPOZTRSOAQFIK-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5480

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5480

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55739

>  <DSSTox_Generic_SID>
40828

>  <DSSTox_FileID>
535_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
candoxin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1682

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1682

$$$$

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M  END
>  <DSSTox_RID>
55740

>  <DSSTox_CID>
3378

>  <DSSTox_Generic_SID>
23378

>  <DSSTox_FileID>
536_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H11NO3

>  <STRUCTURE_MolecularWeight>
169.1778

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Norepinephrine

>  <TestSubstance_CASRN>
51-41-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

>  <STRUCTURE_SMILES>
Oc1ccc(cc1O)[C@@H](O)CN

>  <STRUCTURE_Parent_SMILES>
Oc1ccc(cc1O)[C@@H](O)CN

>  <STRUCTURE_InChI>
InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

>  <STRUCTURE_InChIKey>
SFLSHLFXELFNJZ-QMMMGPOBBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8494

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8494

$$$$

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M  END
>  <DSSTox_RID>
55741

>  <DSSTox_CID>
21012

>  <DSSTox_Generic_SID>
41012

>  <DSSTox_FileID>
537_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H9NO2

>  <STRUCTURE_MolecularWeight>
199.2054

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dictamnine

>  <TestSubstance_CASRN>
484-29-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-methoxyfuro[2,3-b]quinoline

>  <STRUCTURE_SMILES>
COC1=C3C(OC=C3)=NC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
COC1=C3C(OC=C3)=NC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

>  <STRUCTURE_InChIKey>
WIONIXOBNMDJFJ-UHFFFAOYAN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9817

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9817

$$$$

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M  END
>  <DSSTox_RID>
55742

>  <DSSTox_CID>
6997

>  <DSSTox_Generic_SID>
26997

>  <DSSTox_FileID>
538_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H8O2

>  <STRUCTURE_MolecularWeight>
136.1479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
p-anisaldehyde

>  <TestSubstance_CASRN>
123-11-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-methoxybenzaldehyde

>  <STRUCTURE_SMILES>
O=CC1=CC=C(OC)C=C1

>  <STRUCTURE_Parent_SMILES>
O=CC1=CC=C(OC)C=C1

>  <STRUCTURE_InChI>
InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

>  <STRUCTURE_InChIKey>
ZRSNZINYAWTAHE-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9409

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9409

$$$$

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M  END
>  <DSSTox_RID>
55743

>  <DSSTox_CID>
4602

>  <DSSTox_Generic_SID>
24602

>  <DSSTox_FileID>
539_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H18ClNO4

>  <STRUCTURE_MolecularWeight>
371.8142

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
berberine chloride

>  <TestSubstance_CASRN>
633-65-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride

>  <STRUCTURE_SMILES>
[Cl-].COc2ccc1cc3c4cc5OCOc5cc4CC[n+]3cc1c2OC

>  <STRUCTURE_Parent_SMILES>
COc2ccc1cc3c4cc5OCOc5cc4CC[n+]3cc1c2OC

>  <STRUCTURE_InChI>
InChI=1/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1/fC20H18NO4.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
VKJGBAJNNALVAV-ZSLBRWKACW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7944

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7944

$$$$

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  6  7  2  0  0  0  0
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  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55744

>  <DSSTox_CID>
617

>  <DSSTox_Generic_SID>
20617

>  <DSSTox_FileID>
540_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H12O2

>  <STRUCTURE_MolecularWeight>
164.2011

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
eugenol

>  <TestSubstance_CASRN>
97-53-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-allyl-2-methoxyphenol

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

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

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

>  <STRUCTURE_InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8735

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8735

$$$$

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M  END
>  <DSSTox_RID>
55745

>  <DSSTox_CID>
6000

>  <DSSTox_Generic_SID>
26000

>  <DSSTox_FileID>
541_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H8O6

>  <STRUCTURE_MolecularWeight>
284.2204

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rhein

>  <TestSubstance_CASRN>
478-43-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1c2c(O)cccc2C(=O)c3cc(cc(O)c13)C(=O)O

>  <STRUCTURE_Parent_SMILES>
O=C1c2c(O)cccc2C(=O)c3cc(cc(O)c13)C(=O)O

>  <STRUCTURE_InChI>
InChI=1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/f/h20H

>  <STRUCTURE_InChIKey>
FCDLCPWAQCPTKC-UYBDAZJACH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8135

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8135

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55746

>  <DSSTox_CID>
3940

>  <DSSTox_Generic_SID>
23940

>  <DSSTox_FileID>
542_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cd

>  <STRUCTURE_MolecularWeight>
112.411

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Cadmium

>  <TestSubstance_CASRN>
7440-43-9

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
cadmium

>  <STRUCTURE_SMILES>
Cd

>  <STRUCTURE_InChI>
InChI=1/Cd

>  <STRUCTURE_InChIKey>
BDOSMKKIYDKNTQ-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE4853;GSE7668

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668

$$$$

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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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 20 24  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55747

>  <DSSTox_CID>
14609

>  <DSSTox_Generic_SID>
34609

>  <DSSTox_FileID>
543_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE4853

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853

$$$$

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M  END
>  <DSSTox_RID>
55748

>  <DSSTox_CID>
560

>  <DSSTox_Generic_SID>
20560

>  <DSSTox_FileID>
544_GEOGSE_v1a

>  <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>
single chemical compound

>  <ChemicalNote>
mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9]; structure shown without 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>
O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1

>  <STRUCTURE_Parent_SMILES>
O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE4853

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853

$$$$

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    6.9088   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55749

>  <DSSTox_CID>
1248

>  <DSSTox_Generic_SID>
21248

>  <DSSTox_FileID>
545_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4773

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4773

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55750

>  <DSSTox_Generic_SID>
40859

>  <DSSTox_FileID>
546_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Growth Hormone (GH)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2120

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2120

$$$$

  8  7  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55751

>  <DSSTox_CID>
21016

>  <DSSTox_Generic_SID>
41016

>  <DSSTox_FileID>
547_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H10O2S2

>  <STRUCTURE_MolecularWeight>
154.251

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dithiothreitol

>  <TestSubstance_CASRN>
3483-12-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,4-disulfanylbutane-2,3-diol

>  <STRUCTURE_SMILES>
OC(CS)C(O)CS

>  <STRUCTURE_Parent_SMILES>
OC(CS)C(O)CS

>  <STRUCTURE_InChI>
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

>  <STRUCTURE_InChIKey>
VHJLVAABSRFDPM-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1119

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1119

$$$$

 13  4  0  0  0  0  0  0  0  0999 V2000
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    5.4413   -2.9893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4601   -4.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55752

>  <DSSTox_CID>
20344

>  <DSSTox_Generic_SID>
40344

>  <DSSTox_FileID>
548_GEOGSE_v1a

>  <STRUCTURE_Formula>
H14FeO11S

>  <STRUCTURE_MolecularWeight>
278.0146

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
FeSO4.7H2O

>  <TestSubstance_CASRN>
7782-63-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
iron(2+) sulfate heptahydrate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Fe+2].O.O.O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fFe.O4S.7H2O/qm;-2;;;;;;;

>  <STRUCTURE_InChIKey>
SURQXAFEQWPFPV-NQAWNGLPCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4925;GSE4925;GSE4890;GSE4894;GSE4898;GSE4898

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4890;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4894;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898

$$$$

 11  4  0  0  0  0  0  0  0  0999 V2000
    2.1978   -1.7973    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    5.8849   -1.6946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.6946    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8849   -3.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.6946    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -6.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703   -2.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55753

>  <DSSTox_CID>
11066

>  <DSSTox_Generic_SID>
31066

>  <DSSTox_FileID>
549_GEOGSE_v1a

>  <STRUCTURE_Formula>
H10CuO9S

>  <STRUCTURE_MolecularWeight>
249.685

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CuSO4.5H2O

>  <TestSubstance_CASRN>
7758-99-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
copper(2+) sulfate pentahydrate

>  <STRUCTURE_SMILES>
[O-]S(=O)([O-])=O.[Cu+2].O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2/fCu.O4S.5H2O/qm;-2;;;;;

>  <STRUCTURE_InChIKey>
JZCCFEFSEZPSOG-QLBZKNHHCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4925;GSE4891;GSE4898;GSE4900

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4891;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4900

$$$$

  7  4  0  0  0  0  0  0  0  0999 V2000
    2.6600   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6600    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  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>
55754

>  <DSSTox_CID>
795

>  <DSSTox_Generic_SID>
20795

>  <DSSTox_FileID>
550_GEOGSE_v1a

>  <STRUCTURE_Formula>
H2MnO5S

>  <STRUCTURE_MolecularWeight>
169.0159

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Manganese sulfate monohydrate MnSO4.H2O

>  <TestSubstance_CASRN>
10034-96-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
manganese(2+) sulfate hydrate

>  <STRUCTURE_SMILES>
O=S(=O)([O-])[O-].O.[Mn+2]

>  <STRUCTURE_InChI>
InChI=1/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2/fMn.O4S.H2O/qm;-2;

>  <STRUCTURE_InChIKey>
ISPYRSDWRDQNSW-IEKMLBAECT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4925;GSE4892;GSE4898;GSE4899

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4892;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4899

$$$$

 13  4  0  0  0  0  0  0  0  0999 V2000
    0.1223   -2.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.1097    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    6.1761   -2.1097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   -2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -3.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.7746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8512   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1223   -5.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -2.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -4.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -5.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55755

>  <DSSTox_CID>
20175

>  <DSSTox_Generic_SID>
40175

>  <DSSTox_FileID>
551_GEOGSE_v1a

>  <STRUCTURE_Formula>
H14O11SZn

>  <STRUCTURE_MolecularWeight>
287.5786

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ZnSO4.7H2O

>  <TestSubstance_CASRN>
7446-20-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
zinc sulfate heptahydrate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.O.[Zn+2].O.O.O.O.O.O

>  <STRUCTURE_InChI>
InChI=1/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2/fO4S.7H2O.Zn/q-2;;;;;;;;m

>  <STRUCTURE_InChIKey>
RZLVQBNCHSJZPX-LRJLLCKSCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE4925;GSE4898;GSE4893

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4893

$$$$

 12  4  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.9464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.9464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1951    2.9464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    3.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    4.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    0.0000    0.0000 Ni  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55756

>  <DSSTox_CID>
928

>  <DSSTox_Generic_SID>
20928

>  <DSSTox_FileID>
552_GEOGSE_v1a

>  <STRUCTURE_Formula>
H12NiO10S

>  <STRUCTURE_MolecularWeight>
262.8477

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nickel (II) chloride hexahydrate (NiSO4.6H2O)

>  <TestSubstance_CASRN>
10101-97-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
nickel(2+) sulfate hexahydrate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.O.O.O.O.O.O.[Ni+2]

>  <STRUCTURE_InChI>
InChI=1/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2/fNi.O4S.6H2O/qm;-2;;;;;;

>  <STRUCTURE_InChIKey>
RRIWRJBSCGCBID-WWJARHFFCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4925;GSE4895;GSE4898

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4895;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898

$$$$

 13  4  0  0  0  0  0  0  0  0999 V2000
    4.5939   -3.9656    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    3.4140   -3.9516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.6321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -2.6321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -2.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -4.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -5.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -4.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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
  3  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55757

>  <DSSTox_CID>
340

>  <DSSTox_Generic_SID>
20340

>  <DSSTox_FileID>
553_GEOGSE_v1a

>  <STRUCTURE_Formula>
H14CoO11S

>  <STRUCTURE_MolecularWeight>
281.1028

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CoSO4.7H2O

>  <TestSubstance_CASRN>
10026-24-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cobalt(2+) sulfate heptahydrate

>  <STRUCTURE_SMILES>
O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O

>  <STRUCTURE_InChI>
InChI=1/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fCo.O4S.7H2O/qm;-2;;;;;;;

>  <STRUCTURE_InChIKey>
MEYVLGVRTYSQHI-CMHJSXECCQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4925;GSE4896;GSE4898

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4896;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.4910    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    4.3400   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6700   -1.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55758

>  <DSSTox_CID>
11042

>  <DSSTox_Generic_SID>
31042

>  <DSSTox_FileID>
554_GEOGSE_v1a

>  <STRUCTURE_Formula>
CoO4S

>  <STRUCTURE_MolecularWeight>
154.9958

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CoSO4

>  <TestSubstance_CASRN>
10124-43-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cobalt(2+) sulfate

>  <STRUCTURE_SMILES>
[O-]S(=O)([O-])=O.[Co+2]

>  <STRUCTURE_InChI>
InChI=1/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCo.O4S/qm;-2

>  <STRUCTURE_InChIKey>
KTVIXTQDYHMGHF-SYCXODPLCX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7612

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7612

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.8182   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.1549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8182    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55759

>  <DSSTox_CID>
5309

>  <DSSTox_Generic_SID>
25309

>  <DSSTox_FileID>
555_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H8O3S

>  <STRUCTURE_MolecularWeight>
124.1588

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ethyl methanesulfonate (EMS)

>  <TestSubstance_CASRN>
62-50-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl methanesulfonate

>  <STRUCTURE_SMILES>
O(CC)S(C)(=O)=O

>  <STRUCTURE_Parent_SMILES>
O(CC)S(C)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3

>  <STRUCTURE_InChIKey>
PLUBXMRUUVWRLT-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7609

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7609

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
    4.2973   -0.7563    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    1.3321   -1.3279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -2.6600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55760

>  <DSSTox_CID>
20315

>  <DSSTox_Generic_SID>
40315

>  <DSSTox_FileID>
556_GEOGSE_v1a

>  <STRUCTURE_Formula>
O4SZn

>  <STRUCTURE_MolecularWeight>
161.4716

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ZnSO4

>  <TestSubstance_CASRN>
7733-02-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
zinc sulfate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Zn+2]

>  <STRUCTURE_InChI>
InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m

>  <STRUCTURE_InChIKey>
NWONKYPBYAMBJT-FXHKHQCPCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7611;GSE2111;GSE3755;GSE3716;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7611;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3716;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55761

>  <DSSTox_CID>
5371

>  <DSSTox_Generic_SID>
25371

>  <DSSTox_FileID>
557_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2HBrClF3

>  <STRUCTURE_MolecularWeight>
197.3815

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Halothane

>  <TestSubstance_CASRN>
151-67-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-bromo-2-chloro-1,1,1-trifluoroethane

>  <STRUCTURE_SMILES>
FC(F)(F)C(Cl)Br

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C(Cl)Br

>  <STRUCTURE_InChI>
InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H

>  <STRUCTURE_InChIKey>
BCQZXOMGPXTTIC-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE357;GSE752;GSE6433

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE752;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6433

$$$$

 14 14  0  0  1  0  0  0  0  0999 V2000
    3.4705   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -4.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8091   -3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6091   -1.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8182   -4.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  6  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55762

>  <DSSTox_CID>
17197

>  <DSSTox_Generic_SID>
37197

>  <DSSTox_FileID>
558_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H15NO3S

>  <STRUCTURE_MolecularWeight>
217.2853

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Captopril

>  <TestSubstance_CASRN>
62571-86-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline

>  <STRUCTURE_SMILES>
O=C([C@H](C)CS)N(CCC1)[C@@H]1[C@@](O)=O

>  <STRUCTURE_Parent_SMILES>
O=C([C@H](C)CS)N(CCC1)[C@@H]1[C@@](O)=O

>  <STRUCTURE_InChI>
InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/f/h12H

>  <STRUCTURE_InChIKey>
FAKRSMQSSFJEIM-ABFVFRESDF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4963

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4963

$$$$

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.8791   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1932   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -3.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1932   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -5.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -3.9833    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454   -3.9960    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  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55763

>  <DSSTox_CID>
20939

>  <DSSTox_Generic_SID>
40939

>  <DSSTox_FileID>
559_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H12I2O4

>  <STRUCTURE_MolecularWeight>
510.0623

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,5-diiodothyropropionic acid (DIPTA)

>  <TestSubstance_CASRN>
1158-10-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1

>  <STRUCTURE_InChI>
InChI=1/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)/f/h19H

>  <STRUCTURE_InChIKey>
WONYMNWUJVKVII-LILDFLRNCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4963;GSE602

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4963;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602

$$$$

 44 49  0  0  0  0  0  0  0  0999 V2000
    8.1212   -5.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -6.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -4.8516    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3697   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -5.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -5.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -8.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -8.2003    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7593   -9.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233  -10.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -9.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -9.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -8.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842   -7.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804   -7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320  -11.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826  -10.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4238   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238  -10.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065   -7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821   -8.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0612   -2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213   -7.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1838   -8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4850   -6.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -6.5919    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -7.7257    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  4  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6 28  1  0  0  0  0
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 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 25  1  0  0  0  0
 19 31  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DSSTox_RID>
55764

>  <DSSTox_CID>
17662

>  <DSSTox_Generic_SID>
37662

>  <DSSTox_FileID>
560_GEOGSE_v1a

>  <STRUCTURE_Formula>
C34H32ClFeN4O4

>  <STRUCTURE_MolecularWeight>
651.9403

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hemin

>  <TestSubstance_CASRN>
16009-13-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloro[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-k2N22,N24)dipropanoato(2-)]iron

>  <STRUCTURE_SMILES>
O=C(O)CCC3=C(C)/C2=C/C(C(C=C)=C5C)=N\C5=C/C1=C(C=C)C(C)=C4N1[Fe](Cl)N2/C3=C\C(C(CCC(O)=O)=C6C)=N/C6=C\4

>  <STRUCTURE_InChI>
InChI=1/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/fC34H32N4O4.Cl.Fe/h39,41H;1h;/q-2;-1;m/rC34H32ClFeN4O4/c1-7-21-17(3)26-14-31-22(8-2)19(5)29-13-25-18(4)23(9-11-33(41)42)28(38-25)16-32-24(10-12-34(43)44)20(6)30(15-27(21)37-26)40(32)36(35)39(29)31/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,41,42)(H,43,44)/b25-13-,26-14-,27-15-,28-16-,29-13-,30-15-,31-14-,32-16-/f/h41,43H

>  <STRUCTURE_InChIKey>
BTIJJDXEELBZFS-MQGLNVJWDO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1036

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1036

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55765

>  <DSSTox_Generic_SID>
40491

>  <DSSTox_FileID>
561_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Hepatocyte growth factor (HGF)

>  <TestSubstance_CASRN>
67256-21-7

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE578

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE578

$$$$

 30 33  0  0  1  0  0  0  0  0999 V2000
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   12.7556   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -4.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55766

>  <DSSTox_CID>
2894

>  <DSSTox_Generic_SID>
22894

>  <DSSTox_FileID>
562_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H32O4

>  <STRUCTURE_MolecularWeight>
372.4978

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Deoxycorticosterone acetate (DOCA)

>  <TestSubstance_CASRN>
56-47-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3,20-dioxopregn-4-en-21-yl acetate

>  <STRUCTURE_SMILES>
CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C

>  <STRUCTURE_Parent_SMILES>
CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C

>  <STRUCTURE_InChI>
InChI=1/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

>  <STRUCTURE_InChIKey>
VPGRYOFKCNULNK-ACXQXYJUBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5946

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5946

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
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    4.6272   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55767

>  <DSSTox_CID>
20955

>  <DSSTox_Generic_SID>
40955

>  <DSSTox_FileID>
563_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H5O3

>  <STRUCTURE_MolecularWeight>
101.0812

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
acetoacetate

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
3-oxobutanoate

>  <STRUCTURE_SMILES>
O=C([O-])CC(C)=O

>  <STRUCTURE_Parent_SMILES>
O=C([O-])CC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1

>  <STRUCTURE_InChIKey>
WDJHALXBUFZDSR-TZWAVNMPCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7323

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7323

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55768

>  <DSSTox_CID>
20976

>  <DSSTox_Generic_SID>
40976

>  <DSSTox_FileID>
564_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7O3

>  <STRUCTURE_MolecularWeight>
103.0971

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
beta-hydroxybutyrate

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
3-hydroxybutanoate

>  <STRUCTURE_SMILES>
O=C(CC(O)C)[O-]

>  <STRUCTURE_Parent_SMILES>
O=C(CC(O)C)[O-]

>  <STRUCTURE_InChI>
InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1

>  <STRUCTURE_InChIKey>
WHBMMWSBFZVSSR-PEBFBRNQCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7323

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7323

$$$$

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M  END
>  <DSSTox_RID>
55769

>  <DSSTox_CID>
20595

>  <DSSTox_Generic_SID>
40595

>  <DSSTox_FileID>
565_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H44O6

>  <STRUCTURE_MolecularWeight>
464.6347

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ponasterone A (PA)

>  <TestSubstance_CASRN>
13408-56-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2beta,3beta,5beta,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one

>  <STRUCTURE_SMILES>
O=C1C=C([C@@]4([H])[C@@]([C@]([H])1C[C@H]2O)(C)C[C@@H]2O)[C@@](CC3)(O)[C@@](CC4)(C)[C@@]3([H])[C@](O)(C)[C@H](O)CCC(C)C

>  <STRUCTURE_Parent_SMILES>
O=C1C=C([C@@]4([H])[C@@]([C@]([H])1C[C@H]2O)(C)C[C@@H]2O)[C@@](CC3)(O)[C@@](CC4)(C)[C@@]3([H])[C@](O)(C)[C@H](O)CCC(C)C

>  <STRUCTURE_InChI>
InChI=1/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

>  <STRUCTURE_InChIKey>
PJYYBCXMCWDUAZ-JJJZTNILBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2602;GSE3113

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2602;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3113

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55770

>  <DSSTox_Generic_SID>
40830

>  <DSSTox_FileID>
566_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cetuximab

>  <TestSubstance_CASRN>
205923-56-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8967;GSE5851

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5851

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55771

>  <DSSTox_Generic_SID>
31816

>  <DSSTox_FileID>
567_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
olive oil

>  <TestSubstance_CASRN>
8001-25-0

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
extract of Olea europaea; consists primarily of glycerides of the fatty acids linoleic; oleic and palmitic

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10590

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10590

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9896   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6527    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 11 12  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
M  END
>  <DSSTox_RID>
55772

>  <DSSTox_CID>
718

>  <DSSTox_Generic_SID>
20718

>  <DSSTox_FileID>
568_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H13NO2

>  <STRUCTURE_MolecularWeight>
227.2585

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-hydroxy4-acetylaminobiphenyl (N-OH-AABP)

>  <TestSubstance_CASRN>
4463-22-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-hydroxybiphenyl-4-yl)acetamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C14H13NO2/c1-10(16)15-13-8-7-12(9-14(13)17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,16)/f/h15H

>  <STRUCTURE_InChIKey>
USYQPRSFXFKSHI-YAQRNVERCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2345

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2345

$$$$

  8  7  0  0  0  0  0  0  0  0999 V2000
    5.7628   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1526   -3.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3312    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  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
M  END
>  <DSSTox_RID>
55773

>  <DSSTox_CID>
982

>  <DSSTox_Generic_SID>
20982

>  <DSSTox_FileID>
569_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H5NO4

>  <STRUCTURE_MolecularWeight>
119.0761

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Nitropropionic acid (3-NPA)

>  <TestSubstance_CASRN>
504-88-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-nitropropanoic acid

>  <STRUCTURE_SMILES>
OC(=O)CC[N+](=O)[O-]

>  <STRUCTURE_Parent_SMILES>
OC(=O)CC[N+](=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H

>  <STRUCTURE_InChIKey>
WBLZUCOIBUDNBV-JSWHHWTPCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3583;GSE1381

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3583;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1381

$$$$

 37 40  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55774

>  <DSSTox_CID>
20388

>  <DSSTox_Generic_SID>
40388

>  <DSSTox_FileID>
570_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H44O7

>  <STRUCTURE_MolecularWeight>
480.6341

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
20-hydroxyecdysone (20-E)

>  <TestSubstance_CASRN>
5289-74-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one

>  <STRUCTURE_SMILES>
O=C1C=C([C@@]4([H])[C@@]([C@]([H])1C[C@H]2O)(C)C[C@@H]2O)[C@@](CC3)(O)[C@@](CC4)(C)[C@@]3([H])[C@](O)(C)[C@H](O)CCC(C)(C)O

>  <STRUCTURE_Parent_SMILES>
O=C1C=C([C@@]4([H])[C@@]([C@]([H])1C[C@H]2O)(C)C[C@@H]2O)[C@@](CC3)(O)[C@@](CC4)(C)[C@@]3([H])[C@](O)(C)[C@H](O)CCC(C)(C)O

>  <STRUCTURE_InChI>
InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

>  <STRUCTURE_InChIKey>
NKDFYOWSKOHCCO-YPVLXUMRBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3060;GSE11625

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11625

$$$$

 29 32  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55775

>  <DSSTox_CID>
714

>  <DSSTox_Generic_SID>
20714

>  <DSSTox_FileID>
571_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H30O5

>  <STRUCTURE_MolecularWeight>
362.4599

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cortisol (CORT)

>  <TestSubstance_CASRN>
50-23-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione

>  <STRUCTURE_SMILES>
OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C

>  <STRUCTURE_Parent_SMILES>
OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C

>  <STRUCTURE_InChI>
InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

>  <STRUCTURE_InChIKey>
JYGXADMDTFJGBT-VWUMJDOOBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8226;GSE8858;GSE1486

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486

$$$$

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M  END
>  <DSSTox_RID>
55776

>  <DSSTox_CID>
20996

>  <DSSTox_Generic_SID>
40996

>  <DSSTox_FileID>
572_GEOGSE_v1a

>  <STRUCTURE_Formula>
C70H92ClN17O14

>  <STRUCTURE_MolecularWeight>
1431.038

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cetrorelix (CET)

>  <TestSubstance_CASRN>
120287-85-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbomoyl-D-ornithyl-L-leucyl-L-prolyl-D-alaninamide

>  <STRUCTURE_SMILES>
O=C(N[C@H](CC4=CC=CN=C4)C(N[C@@H](CO)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](CCCNC(N)=O)C(N[C@@H](C[C@H](C)C)C(N[C@@H](CCCNC(N)=N)C(N(CCC6)[C@@H]6[C@](N[C@H](C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)[C@@H](CC3=CC=C(Cl)C=C3)NC([C@H](NC(C)=O)CC2=CC1=CC=CC=C1C=C2)=O

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@H](CC4=CC=CN=C4)C(N[C@@H](CO)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](CCCNC(N)=O)C(N[C@@H](C[C@H](C)C)C(N[C@@H](CCCNC(N)=N)C(N(CCC6)[C@@H]6[C@](N[C@H](C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)[C@@H](CC3=CC=C(Cl)C=C3)NC([C@H](NC(C)=O)CC2=CC1=CC=CC=C1C=C2)=O

>  <STRUCTURE_InChI>
InChI=1/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1/f/h73,77-87H,72,74-75H2

>  <STRUCTURE_InChIKey>
SBNPWPIBESPSIF-LVFALAHLDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7827

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7827

$$$$

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   11.2966   -3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.6090    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
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M  END
>  <DSSTox_RID>
55777

>  <DSSTox_CID>
21106

>  <DSSTox_Generic_SID>
41106

>  <DSSTox_FileID>
573_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H16O3

>  <STRUCTURE_MolecularWeight>
256.2964

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pterostilbene

>  <TestSubstance_CASRN>
537-42-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

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

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

>  <STRUCTURE_InChI>
InChI=1/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

>  <STRUCTURE_InChIKey>
VLEUZFDZJKSGMX-ONEGZZNKBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10554

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10554

$$$$

  6  6  0  0  0  0  0  0  0  0999 V2000
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    2.4572   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
55778

>  <DSSTox_CID>
17052

>  <DSSTox_Generic_SID>
37052

>  <DSSTox_FileID>
574_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H2S3

>  <STRUCTURE_MolecularWeight>
134.243

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-H-1,2-dithiole-2-thione (D3T); 1,2-Dithiol-3-thione

>  <TestSubstance_CASRN>
534-25-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3H-1,2-dithiole-3-thione

>  <STRUCTURE_SMILES>
S=C1SSC=C1

>  <STRUCTURE_Parent_SMILES>
S=C1SSC=C1

>  <STRUCTURE_InChI>
InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2H

>  <STRUCTURE_InChIKey>
LZENMJMJWQSSNJ-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE3173

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3173

$$$$

 11 10  0  0  1  0  0  0  0  0999 V2000
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    0.0000   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4545   -3.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.3265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6083    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -1.9967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7552   -3.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -1.3265    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55779

>  <DSSTox_CID>
17648

>  <DSSTox_Generic_SID>
37648

>  <DSSTox_FileID>
575_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12O5

>  <STRUCTURE_MolecularWeight>
164.1565

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Deoxyglucose (6DOG)

>  <TestSubstance_CASRN>
154-17-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-deoxy-D-glucose

>  <STRUCTURE_SMILES>
O=C[C@@H]([C@H]([C@@H]([C@@H](C)O)O)O)O

>  <STRUCTURE_Parent_SMILES>
O=C[C@@H]([C@H]([C@@H]([C@@H](C)O)O)O)O

>  <STRUCTURE_InChI>
InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1

>  <STRUCTURE_InChIKey>
PNNNRSAQSRJVSB-JGWLITMVBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5723

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5723

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55780

>  <DSSTox_Generic_SID>
40816

>  <DSSTox_FileID>
576_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
anti Epidermal growth factor (Anti-EGF)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4804

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4804

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55781

>  <DSSTox_Generic_SID>
40517

>  <DSSTox_FileID>
577_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin-22 (IL-22)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10010;GSE10240;GSE11345

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10010;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11345

$$$$

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.2939   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1580   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2939   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -1.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302   -5.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -1.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -4.2800    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
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 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
55782

>  <DSSTox_CID>
21047

>  <DSSTox_Generic_SID>
41047

>  <DSSTox_FileID>
578_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H16N4

>  <STRUCTURE_MolecularWeight>
240.3036

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Imiquimod

>  <TestSubstance_CASRN>
99011-02-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine

>  <STRUCTURE_SMILES>
NC1=C2C(N(CC(C)C)C=N2)=C(C=CC=C3)C3=N1

>  <STRUCTURE_Parent_SMILES>
NC1=C2C(N(CC(C)C)C=N2)=C(C=CC=C3)C3=N1

>  <STRUCTURE_InChI>
InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2

>  <STRUCTURE_InChIKey>
DOUYETYNHWVLEO-YHSKDTNECT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5121

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5121

$$$$

 14 15  0  0  0  0  0  0  0  0999 V2000
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    2.3058   -6.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0275   -4.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -4.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5997   -1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
55783

>  <DSSTox_CID>
21048

>  <DSSTox_Generic_SID>
41048

>  <DSSTox_FileID>
579_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H8NO2

>  <STRUCTURE_MolecularWeight>
186.1873

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Indoleacrylic acid (Indol-acrylate)

>  <TestSubstance_CASRN>
1204-06-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-(1H-indol-3-yl)prop-2-enoate

>  <STRUCTURE_SMILES>
O=C([O-])/C=C/C1=CNC2=CC=CC=C12

>  <STRUCTURE_Parent_SMILES>
O=C([O-])/C=C/C1=CNC2=CC=CC=C12

>  <STRUCTURE_InChI>
InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+/fC11H8NO2/q-1

>  <STRUCTURE_InChIKey>
PLVPPLCLBIEYEA-MBIMQNIADG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4360;GSE4361

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4360;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4361

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Ti  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  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <DSSTox_RID>
55784

>  <DSSTox_CID>
1352

>  <DSSTox_Generic_SID>
21352

>  <DSSTox_FileID>
580_GEOGSE_v1a

>  <STRUCTURE_Formula>
O2Ti

>  <STRUCTURE_MolecularWeight>
79.8658

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
titanium dioxide

>  <TestSubstance_CASRN>
13463-67-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dioxotitanium

>  <STRUCTURE_SMILES>
O=[Ti]=O

>  <STRUCTURE_InChI>
InChI=1/2O.Ti/rO2Ti/c1-3-2

>  <STRUCTURE_InChIKey>
GWEVSGVZZGPLCZ-TYTSCOISAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7475

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7475

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55785

>  <DSSTox_Generic_SID>
40897

>  <DSSTox_FileID>
581_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
pegIFN-alpha

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11190;GSE11190

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11190;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11190

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55786

>  <DSSTox_CID>
14672

>  <DSSTox_Generic_SID>
34672

>  <DSSTox_FileID>
582_GEOGSE_v1a

>  <STRUCTURE_Formula>
I2

>  <STRUCTURE_MolecularWeight>
253.8089

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Iodine

>  <TestSubstance_CASRN>
7553-56-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
iodine

>  <STRUCTURE_SMILES>
II

>  <STRUCTURE_InChI>
InChI=1/I2/c1-2

>  <STRUCTURE_InChIKey>
PNDPGZBMCMUPRI-UHFFFAOYAF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9401

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9401

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55787

>  <DSSTox_Generic_SID>
40832

>  <DSSTox_FileID>
583_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cholera toxin

>  <TestSubstance_CASRN>
9012-63-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10314;GSE10815

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10314;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10815

$$$$

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.5771   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261   -4.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -4.2989    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2489   -1.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9053   -1.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3773    0.0000 Fe  0  1  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 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55788

>  <DSSTox_CID>
17657

>  <DSSTox_Generic_SID>
37657

>  <DSSTox_FileID>
584_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H5FeO7

>  <STRUCTURE_MolecularWeight>
244.9447

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ferric citrate

>  <TestSubstance_CASRN>
3522-50-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
iron(3+) citrate

>  <STRUCTURE_SMILES>
O=C([O-])C(CC([O-])=O)(O)CC([O-])=O.[Fe+3]

>  <STRUCTURE_InChI>
InChI=1/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/fC6H5O7.Fe/q-3;m

>  <STRUCTURE_InChIKey>
NPFOYSMITVOQOS-ZUTIWNQQCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7983

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7983

$$$$

 13  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.5726    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.5558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.2258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4684   -1.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3648   -0.0167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8089   -1.5558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -1.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -0.2258    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4789   -1.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55789

>  <DSSTox_CID>
21028

>  <DSSTox_Generic_SID>
41028

>  <DSSTox_FileID>
585_GEOGSE_v1a

>  <STRUCTURE_Formula>
H8FeN2O8S2

>  <STRUCTURE_MolecularWeight>
284.0471

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ferrous ammonium sulfate (Fe +2)

>  <TestSubstance_CASRN>
10045-89-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ammonium iron(2+) sulfate

>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.O=S([O-])([O-])=O.[NH4+].[Fe+2].[NH4+]

>  <STRUCTURE_InChI>
InChI=1/Fe.2H3N.2H2O4S/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2/fFe.2H4N.2O4S/h;2*1H;;/qm;2*+1;2*-2

>  <STRUCTURE_InChIKey>
IMBKASBLAKCLEM-KOLKGEFXCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4196

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4196

$$$$

 24 25  0  0  0  0  0  0  0  0999 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
    1.1538   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 12 13  1  0  0  0  0
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 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>
55790

>  <DSSTox_CID>
4159

>  <DSSTox_Generic_SID>
24159

>  <DSSTox_FileID>
586_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7985

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7985

$$$$

 33 35  0  0  1  0  0  0  0  0999 V2000
   11.9755   -2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -3.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9755   -4.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3061   -4.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3102   -5.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9755   -6.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796   -5.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3143   -6.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796   -8.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143   -4.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3143   -2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9837   -4.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3224   -4.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3265   -3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -3.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3306   -2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3265   -5.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9918   -6.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -2.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9918   -2.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3183   -1.1443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9837    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 12  1  1  0  0  0
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 14 15  1  6  0  0  0
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 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
>  <DSSTox_RID>
55791

>  <DSSTox_CID>
3184

>  <DSSTox_Generic_SID>
41171

>  <DSSTox_FileID>
587_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H36N4O11

>  <STRUCTURE_MolecularWeight>
484.4986

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Kanamycin

>  <TestSubstance_CASRN>
8063-07-8

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of kanamycin A [59-01-8]; kanamycin B [4696-76-8]; kanamycin C [2280-32-2]; structure shown kanamycin A; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_Parent_SMILES>
O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_InChI>
InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

>  <STRUCTURE_InChIKey>
SBUJHOSQTJFQJX-NOAMYHISBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4362

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4362

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
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    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3320    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  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>
55792

>  <DSSTox_CID>
229

>  <DSSTox_Generic_SID>
20229

>  <DSSTox_FileID>
588_GEOGSE_v1a

>  <STRUCTURE_Formula>
CdO4S

>  <STRUCTURE_MolecularWeight>
208.4736

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cadmium sulfate

>  <TestSubstance_CASRN>
10124-36-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
cadmium sulfate

>  <STRUCTURE_SMILES>
O=S(=O)([O-])[O-].[Cd+2]

>  <STRUCTURE_InChI>
InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2

>  <STRUCTURE_InChIKey>
QCUOBSQYDGUHHT-ICYYQYRACL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3719;GSE3755;GSE3682;GSE3718;GSE6989;GSE11826

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3719;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3682;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6989;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11826

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55793

>  <DSSTox_Generic_SID>
39725

>  <DSSTox_FileID>
589_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Leptin

>  <TestSubstance_CASRN>
169494-85-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3293;GSE10915

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3293;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10915

$$$$

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.0614   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4549   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4261    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  3  6  2  0  0  0  0
  4  5  3  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
  9 18  1  0  0  0  0
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 16 17  2  0  0  0  0
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 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>
55794

>  <DSSTox_CID>
3202

>  <DSSTox_Generic_SID>
23202

>  <DSSTox_FileID>
590_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H11N5

>  <STRUCTURE_MolecularWeight>
285.3027

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Letrozole (Femera)

>  <TestSubstance_CASRN>
112809-51-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile

>  <STRUCTURE_SMILES>
C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2

>  <STRUCTURE_Parent_SMILES>
C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2

>  <STRUCTURE_InChI>
InChI=1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

>  <STRUCTURE_InChIKey>
HPJKCIUCZWXJDR-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5462;GSE2225;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.3229   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -6.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4374   -7.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 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>
55795

>  <DSSTox_CID>
2607

>  <DSSTox_Generic_SID>
22607

>  <DSSTox_FileID>
591_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H19N5

>  <STRUCTURE_MolecularWeight>
293.3663

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Anastrozole

>  <TestSubstance_CASRN>
120511-73-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile)

>  <STRUCTURE_SMILES>
C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1

>  <STRUCTURE_Parent_SMILES>
C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1

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

>  <STRUCTURE_InChIKey>
YBBLVLTVTVSKRW-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2225;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 34 33  0  0  1  0  0  0  0  0999 V2000
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    9.2034   -6.6743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0511   -4.6690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   -8.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3557   -6.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4930   -6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   -6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275   -6.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9649   -6.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275   -8.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2034   -2.6787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55796

>  <DSSTox_CID>
20533

>  <DSSTox_Generic_SID>
40533

>  <DSSTox_FileID>
592_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H40N2O6S

>  <STRUCTURE_MolecularWeight>
496.6599

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Leukotriene D4

>  <TestSubstance_CASRN>
73836-78-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine

>  <STRUCTURE_SMILES>
O[C@@H](CCCC(O)=O)[C@@H](/C=C/C=C/C=C\C\C=C/CCCCC)SCC(N)C(NCC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O[C@@H](CCCC(O)=O)[C@@H](/C=C/C=C/C=C\C\C=C/CCCCC)SCC(N)C(NCC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1/f/h27,29,31H

>  <STRUCTURE_InChIKey>
YEESKJGWJFYOOK-PGOSEEPQDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1644

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1644

$$$$

 12 12  0  0  1  0  0  0  0  0999 V2000
    1.1740   -3.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1740   -1.9830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3215   -3.9555    0.0000 C   0  0  1  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  2  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  2  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  2  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>
55797

>  <DSSTox_CID>
686

>  <DSSTox_Generic_SID>
20686

>  <DSSTox_FileID>
593_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6Cl6

>  <STRUCTURE_MolecularWeight>
290.8298

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lindane (gamma-hexachlorocyclohexane)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9358

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9358

$$$$

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0587    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
    1.3988    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55798

>  <DSSTox_CID>
5509

>  <DSSTox_Generic_SID>
25509

>  <DSSTox_FileID>
594_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClLi

>  <STRUCTURE_MolecularWeight>
42.394

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lithium chloride

>  <TestSubstance_CASRN>
7447-41-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Lithium chloride

>  <STRUCTURE_SMILES>
[Li+].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m

>  <STRUCTURE_InChIKey>
KWGKDLIKAYFUFQ-HPRMROJMCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8330;GSE8058

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8330;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8058

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    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
M  END
>  <DSSTox_RID>
55799

>  <DSSTox_CID>
1438

>  <DSSTox_Generic_SID>
21438

>  <DSSTox_FileID>
595_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H2Cl2

>  <STRUCTURE_MolecularWeight>
96.9433

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,1-Dichloroethene

>  <TestSubstance_CASRN>
75-35-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dichloroethene

>  <STRUCTURE_SMILES>
C=C(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
C=C(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C2H2Cl2/c1-2(3)4/h1H2

>  <STRUCTURE_InChIKey>
LGXVIGDEPROXKC-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 25 28  0  0  1  0  0  0  0  0999 V2000
    3.4676   -3.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9353   -1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4676   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -3.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2133   -1.3438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1653   -3.7684    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
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  1  0  0  0
  2  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  1  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  6  0  0  0
  6 12  1  0  0  0  0
  6 23  1  1  0  0  0
  7 15  1  0  0  0  0
  8 19  1  1  0  0  0
  8 22  1  6  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
55800

>  <DSSTox_CID>
13664

>  <DSSTox_Generic_SID>
33664

>  <DSSTox_FileID>
596_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H30O2

>  <STRUCTURE_MolecularWeight>
302.451

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
17-Methyltestosterone

>  <TestSubstance_CASRN>
58-18-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-hydroxy-17-methylandrost-4-en-3-one

>  <STRUCTURE_SMILES>
O=C2C=C3[C@@](CC2)(C)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)CC1

>  <STRUCTURE_Parent_SMILES>
O=C2C=C3[C@@](CC2)(C)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

>  <STRUCTURE_InChIKey>
GCKMFJBGXUYNAG-HLXURNFRBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 16 17  0  0  0  0  0  0  0  0999 V2000
    9.5765   -2.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55801

>  <DSSTox_CID>
2556

>  <DSSTox_Generic_SID>
22556

>  <DSSTox_FileID>
597_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H11N5O3

>  <STRUCTURE_MolecularWeight>
225.2046

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acyclovir

>  <TestSubstance_CASRN>
59277-89-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-9-{[(2-hydroxyethyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one

>  <STRUCTURE_SMILES>
N1C(N)=NC2=C(C1=O)N=CN2COCCO

>  <STRUCTURE_Parent_SMILES>
N1C(N)=NC2=C(C1=O)N=CN2COCCO

>  <STRUCTURE_InChI>
InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/f/h12H,9H2

>  <STRUCTURE_InChIKey>
MKUXAQIIEYXACX-TVNKGWMHCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55802

>  <DSSTox_CID>
2569

>  <DSSTox_Generic_SID>
22569

>  <DSSTox_FileID>
598_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H44O2

>  <STRUCTURE_MolecularWeight>
400.6371

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Alfacalcidol

>  <TestSubstance_CASRN>
41294-56-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3R,5E,7Z)-9,10-secocholesta-5,7,10-triene-1,3-diol

>  <STRUCTURE_SMILES>
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3

>  <STRUCTURE_InChI>
InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1

>  <STRUCTURE_InChIKey>
OFHCOWSQAMBJIW-GITLSTMWBJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55803

>  <DSSTox_CID>
2596

>  <DSSTox_Generic_SID>
22596

>  <DSSTox_FileID>
599_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H25ClN2O5

>  <STRUCTURE_MolecularWeight>
408.8759

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amlodipine

>  <TestSubstance_CASRN>
88150-42-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

>  <STRUCTURE_SMILES>
C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2

>  <STRUCTURE_Parent_SMILES>
C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

>  <STRUCTURE_InChIKey>
HTIQEAQVCYTUBX-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55804

>  <DSSTox_CID>
2598

>  <DSSTox_Generic_SID>
22598

>  <DSSTox_FileID>
600_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H16ClN3O

>  <STRUCTURE_MolecularWeight>
313.7814

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amoxapine

>  <TestSubstance_CASRN>
14028-44-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-chloro-11-piperazin-1-yldibenzo[b,f][1,4]oxazepine

>  <STRUCTURE_SMILES>
C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4

>  <STRUCTURE_Parent_SMILES>
C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

>  <STRUCTURE_InChIKey>
QWGDMFLQWFTERH-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55805

>  <DSSTox_CID>
119

>  <DSSTox_Generic_SID>
20119

>  <DSSTox_FileID>
601_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H7N7O2S

>  <STRUCTURE_MolecularWeight>
277.2626

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azathioprine

>  <TestSubstance_CASRN>
446-86-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine

>  <STRUCTURE_SMILES>
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O

>  <STRUCTURE_InChI>
InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H

>  <STRUCTURE_InChIKey>
LMEKQMALGUDUQG-KZFATGLACK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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   18.3114   -2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -0.7141    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 12 26  1  0  0  0  0
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 13 24  1  0  0  0  0
 16 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
55806

>  <DSSTox_CID>
3810

>  <DSSTox_Generic_SID>
23810

>  <DSSTox_FileID>
602_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H42ClNO2

>  <STRUCTURE_MolecularWeight>
448.0809

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzethonium Chloride

>  <TestSubstance_CASRN>
121-54-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium chloride

>  <STRUCTURE_SMILES>
[Cl-].CC(C)(C)CC(C)(C)c2ccc(OCCOCC[N+](C)(C)Cc1ccccc1)cc2

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)CC(C)(C)c2ccc(OCCOCC[N+](C)(C)Cc1ccccc1)cc2

>  <STRUCTURE_InChI>
InChI=1/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1/fC27H42NO2.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
UREZNYTWGJKWBI-YAVDPKEWCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1952    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    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  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
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55807

>  <DSSTox_CID>
143

>  <DSSTox_Generic_SID>
20143

>  <DSSTox_FileID>
603_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H6O2

>  <STRUCTURE_MolecularWeight>
122.1213

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzoic Acid

>  <TestSubstance_CASRN>
65-85-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H

>  <STRUCTURE_InChIKey>
WPYMKLBDIGXBTP-FZOZFQFYCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 28 28  0  0  0  0  0  0  0  0999 V2000
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    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>
55808

>  <DSSTox_CID>
607

>  <DSSTox_Generic_SID>
20607

>  <DSSTox_FileID>
604_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H38O4

>  <STRUCTURE_MolecularWeight>
390.5561

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bis(2-Ethylhexyl)phthalate

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE2303

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303

$$$$

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6645   -5.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6575   -3.4542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9865   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -5.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  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
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55809

>  <DSSTox_CID>
2706

>  <DSSTox_Generic_SID>
22706

>  <DSSTox_FileID>
605_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H18ClNO

>  <STRUCTURE_MolecularWeight>
239.7411

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bupropion

>  <TestSubstance_CASRN>
34911-55-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]propan-1-one

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

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

>  <STRUCTURE_InChI>
InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

>  <STRUCTURE_InChIKey>
SNPPWIUOZRMYNY-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 18 20  0  0  0  0  0  0  0  0999 V2000
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    0.7501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  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
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 12 13  1  0  0  0  0
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 13 14  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
M  END
>  <DSSTox_RID>
55810

>  <DSSTox_CID>
2731

>  <DSSTox_Generic_SID>
22731

>  <DSSTox_FileID>
606_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H12N2O

>  <STRUCTURE_MolecularWeight>
236.2686

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbazepine

>  <TestSubstance_CASRN>
298-46-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5H-dibenzo[b,f]azepine-5-carboxamide

>  <STRUCTURE_SMILES>
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3

>  <STRUCTURE_Parent_SMILES>
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2

>  <STRUCTURE_InChIKey>
FFGPTBGBLSHEPO-ZHLVXTBQCX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55811

>  <DSSTox_CID>
2736

>  <DSSTox_Generic_SID>
22736

>  <DSSTox_FileID>
607_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H10N2O2S

>  <STRUCTURE_MolecularWeight>
186.2315

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbimazole

>  <TestSubstance_CASRN>
22232-54-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate

>  <STRUCTURE_SMILES>
C1(=S)N(C)C=CN1C(=O)OCC

>  <STRUCTURE_Parent_SMILES>
C1(=S)N(C)C=CN1C(=O)OCC

>  <STRUCTURE_InChI>
InChI=1/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

>  <STRUCTURE_InChIKey>
CFOYWRHIYXMDOT-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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  1  2  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55812

>  <DSSTox_CID>
2747

>  <DSSTox_Generic_SID>
22747

>  <DSSTox_FileID>
608_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H26N2O4

>  <STRUCTURE_MolecularWeight>
406.4742

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carvedilol

>  <TestSubstance_CASRN>
72956-09-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(9H-carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]propan-2-ol

>  <STRUCTURE_SMILES>
C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3

>  <STRUCTURE_Parent_SMILES>
C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

>  <STRUCTURE_InChIKey>
OGHNVEJMJSYVRP-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3243   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    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  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
M  END
>  <DSSTox_RID>
55813

>  <DSSTox_CID>
257

>  <DSSTox_Generic_SID>
20257

>  <DSSTox_FileID>
609_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6O2

>  <STRUCTURE_MolecularWeight>
110.1106

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Catechol

>  <TestSubstance_CASRN>
120-80-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,2-diol

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

>  <STRUCTURE_InChIKey>
YCIMNLLNPGFGHC-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55814

>  <DSSTox_CID>
2777

>  <DSSTox_Generic_SID>
22777

>  <DSSTox_FileID>
610_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H14F3N3O2S

>  <STRUCTURE_MolecularWeight>
381.3722

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Celecoxib

>  <TestSubstance_CASRN>
169590-42-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide

>  <STRUCTURE_SMILES>
C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3

>  <STRUCTURE_Parent_SMILES>
C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3

>  <STRUCTURE_InChI>
InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2

>  <STRUCTURE_InChIKey>
RZEKVGVHFLEQIL-QVUQFMIFCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858;GSE11237

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11237

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55815

>  <DSSTox_CID>
306

>  <DSSTox_Generic_SID>
20306

>  <DSSTox_FileID>
611_GEOGSE_v1a

>  <STRUCTURE_Formula>
CHCl3

>  <STRUCTURE_MolecularWeight>
119.3776

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloroform

>  <TestSubstance_CASRN>
67-66-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloroform

>  <STRUCTURE_SMILES>
ClC(Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/CHCl3/c2-1(3)4/h1H

>  <STRUCTURE_InChIKey>
HEDRZPFGACZZDS-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858;GSE6488

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6488

$$$$

 30 32  0  0  1  0  0  0  0  0999 V2000
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   10.4182   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5758   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55816

>  <DSSTox_CID>
6294

>  <DSSTox_Generic_SID>
26294

>  <DSSTox_FileID>
612_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H44O

>  <STRUCTURE_MolecularWeight>
384.6377

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cholecalciferol

>  <TestSubstance_CASRN>
67-97-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol

>  <STRUCTURE_SMILES>
C=C2/C(C[C@@H](O)CC2)=C\C=C3\[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)CCCC(C)C)([H])CC1

>  <STRUCTURE_Parent_SMILES>
C=C2/C(C[C@@H](O)CC2)=C\C=C3\[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)CCCC(C)C)([H])CC1

>  <STRUCTURE_InChI>
InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

>  <STRUCTURE_InChIKey>
QYSXJUFSXHHAJI-YRZJJWOYBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.3030   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.1515    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1177   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1515   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -3.6341    0.0000 Cl  0  5  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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55817

>  <DSSTox_CID>
325

>  <DSSTox_Generic_SID>
20325

>  <DSSTox_FileID>
613_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H14ClNO

>  <STRUCTURE_MolecularWeight>
139.6238

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Choline Chloride

>  <TestSubstance_CASRN>
67-48-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; parent [62-49-7]

>  <STRUCTURE_ChemicalName_IUPAC>
2-hydroxy-N,N,N-trimethylethanaminium chloride

>  <STRUCTURE_SMILES>
C([N+](C)(C)C)CO.[Cl-]

>  <STRUCTURE_Parent_SMILES>
C([N+](C)(C)C)CO

>  <STRUCTURE_InChI>
InChI=1/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/fC5H14NO.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
SGMZJAMFUVOLNK-OXFYQGRACO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55818

>  <DSSTox_CID>
2826

>  <DSSTox_Generic_SID>
22826

>  <DSSTox_FileID>
614_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H21FN2O

>  <STRUCTURE_MolecularWeight>
324.3919

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Citalopram

>  <TestSubstance_CASRN>
59729-33-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

>  <STRUCTURE_SMILES>
CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21

>  <STRUCTURE_Parent_SMILES>
CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21

>  <STRUCTURE_InChI>
InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

>  <STRUCTURE_InChIKey>
WSEQXVZVJXJVFP-UHFFFAOYAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 13 12  0  0  0  0  0  0  0  0999 V2000
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    3.6361   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55819

>  <DSSTox_CID>
332

>  <DSSTox_Generic_SID>
20332

>  <DSSTox_FileID>
615_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H8O7

>  <STRUCTURE_MolecularWeight>
192.1235

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Citric Acid

>  <TestSubstance_CASRN>
77-92-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

>  <STRUCTURE_InChIKey>
KRKNYBCHXYNGOX-CUNNJMNPCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 52 54  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55820

>  <DSSTox_CID>
2829

>  <DSSTox_Generic_SID>
22829

>  <DSSTox_FileID>
616_GEOGSE_v1a

>  <STRUCTURE_Formula>
C38H69NO13

>  <STRUCTURE_MolecularWeight>
747.9534

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clarithromycin

>  <TestSubstance_CASRN>
81103-11-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione

>  <STRUCTURE_SMILES>
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O

>  <STRUCTURE_Parent_SMILES>
CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O

>  <STRUCTURE_InChI>
InChI=1/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22?,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

>  <STRUCTURE_InChIKey>
AGOYDEPGAOXOCK-LERDGGEFBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55821

>  <DSSTox_CID>
2843

>  <DSSTox_Generic_SID>
22843

>  <DSSTox_FileID>
617_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H28ClNO

>  <STRUCTURE_MolecularWeight>
405.9596

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
Clomiphene

>  <TestSubstance_CASRN>
911-45-5

>  <TestSubstance_Description>
mixture or formulation

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

>  <STRUCTURE_ChemicalName_IUPAC>
2-({4-[(Z)-2-chloro-1,2-diphenylethenyl]phenyl}oxy)-N,N-diethylethanamine

>  <STRUCTURE_SMILES>
C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3

>  <STRUCTURE_Parent_SMILES>
C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3

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

>  <STRUCTURE_InChIKey>
GKIRPKYJQBWNGO-QPLCGJKRBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55822

>  <DSSTox_CID>
2844

>  <DSSTox_Generic_SID>
22844

>  <DSSTox_FileID>
618_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H23ClN2

>  <STRUCTURE_MolecularWeight>
314.8523

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clomipramine

>  <TestSubstance_CASRN>
303-49-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine

>  <STRUCTURE_SMILES>
N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3

>  <STRUCTURE_Parent_SMILES>
N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

>  <STRUCTURE_InChIKey>
GDLIGKIOYRNHDA-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55823

>  <DSSTox_CID>
2857

>  <DSSTox_Generic_SID>
22857

>  <DSSTox_FileID>
619_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H28O5

>  <STRUCTURE_MolecularWeight>
360.444

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cortisone

>  <TestSubstance_CASRN>
53-06-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
17,21-dihydroxypregn-4-ene-3,11,20-trione

>  <STRUCTURE_SMILES>
OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C

>  <STRUCTURE_Parent_SMILES>
OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C

>  <STRUCTURE_InChI>
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

>  <STRUCTURE_InChIKey>
MFYSYFVPBJMHGN-ZPOLXVRWBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55824

>  <DSSTox_CID>
366

>  <DSSTox_Generic_SID>
20366

>  <DSSTox_FileID>
620_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H29ClO4

>  <STRUCTURE_MolecularWeight>
416.9377

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyproterone Acetate

>  <TestSubstance_CASRN>
427-51-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate

>  <STRUCTURE_SMILES>
O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1

>  <STRUCTURE_Parent_SMILES>
O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1

>  <STRUCTURE_InChI>
InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

>  <STRUCTURE_InChIKey>
UWFYSQMTEOIJJG-FDTZYFLXBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55825

>  <DSSTox_CID>
406

>  <DSSTox_Generic_SID>
20406

>  <DSSTox_FileID>
621_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H13ClN2O

>  <STRUCTURE_MolecularWeight>
284.7402

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diazepam

>  <TestSubstance_CASRN>
439-14-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

>  <STRUCTURE_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3

>  <STRUCTURE_Parent_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3

>  <STRUCTURE_InChI>
InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

>  <STRUCTURE_InChIKey>
AAOVKJBEBIDNHE-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55826

>  <DSSTox_CID>
449

>  <DSSTox_Generic_SID>
20449

>  <DSSTox_FileID>
622_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55827

>  <DSSTox_CID>
2923

>  <DSSTox_Generic_SID>
22923

>  <DSSTox_FileID>
623_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H11Cl2NO2

>  <STRUCTURE_MolecularWeight>
296.1486

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Diclofenac

>  <TestSubstance_CASRN>
15307-86-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

>  <STRUCTURE_SMILES>
C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl

>  <STRUCTURE_Parent_SMILES>
C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl

>  <STRUCTURE_InChI>
InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
DCOPUUMXTXDBNB-GPQMBLKYCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55828

>  <DSSTox_CID>
233

>  <DSSTox_Generic_SID>
20233

>  <DSSTox_FileID>
624_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H44O

>  <STRUCTURE_MolecularWeight>
396.6484

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ergocalciferol

>  <TestSubstance_CASRN>
50-14-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol

>  <STRUCTURE_SMILES>
O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1

>  <STRUCTURE_Parent_SMILES>
O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1

>  <STRUCTURE_InChI>
InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

>  <STRUCTURE_InChIKey>
MECHNRXZTMCUDQ-RKHKHRCZBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55829

>  <DSSTox_CID>
2366

>  <DSSTox_Generic_SID>
22366

>  <DSSTox_FileID>
625_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H24O3

>  <STRUCTURE_MolecularWeight>
288.3814

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Estriol

>  <TestSubstance_CASRN>
50-27-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C

>  <STRUCTURE_InChI>
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

>  <STRUCTURE_InChIKey>
PROQIPRRNZUXQM-ZXXIGWHRBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55830

>  <DSSTox_CID>
3016

>  <DSSTox_Generic_SID>
23016

>  <DSSTox_FileID>
626_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H28O2

>  <STRUCTURE_MolecularWeight>
312.4458

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethisterone

>  <TestSubstance_CASRN>
434-03-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17alpha)-17-hydroxypregn-4-en-20-yn-3-one

>  <STRUCTURE_SMILES>
C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C

>  <STRUCTURE_Parent_SMILES>
C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C

>  <STRUCTURE_InChI>
InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

>  <STRUCTURE_InChIKey>
CHNXZKVNWQUJIB-CEGNMAFCBM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55831

>  <DSSTox_CID>
597

>  <DSSTox_Generic_SID>
20597

>  <DSSTox_FileID>
627_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6O2

>  <STRUCTURE_MolecularWeight>
62.0678

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethanol (EtOH)

>  <TestSubstance_CASRN>
107-21-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethylene glycol

>  <STRUCTURE_SMILES>
C(CO)O

>  <STRUCTURE_Parent_SMILES>
C(CO)O

>  <STRUCTURE_InChI>
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2

>  <STRUCTURE_InChIKey>
LYCAIKOWRPUZTN-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55832

>  <DSSTox_CID>
3024

>  <DSSTox_Generic_SID>
23024

>  <DSSTox_FileID>
628_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H32O

>  <STRUCTURE_MolecularWeight>
288.4675

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethylestrenol

>  <TestSubstance_CASRN>
965-90-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-ethylestr-4-en-17-ol

>  <STRUCTURE_SMILES>
CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C

>  <STRUCTURE_Parent_SMILES>
CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C

>  <STRUCTURE_InChI>
InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

>  <STRUCTURE_InChIKey>
AOXRBFRFYPMWLR-XGXHKTLJBV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55833

>  <DSSTox_CID>
615

>  <DSSTox_Generic_SID>
20615

>  <DSSTox_FileID>
629_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H21NO3

>  <STRUCTURE_MolecularWeight>
287.3535

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Etodolac

>  <TestSubstance_CASRN>
41340-25-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid

>  <STRUCTURE_SMILES>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O

>  <STRUCTURE_Parent_SMILES>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O

>  <STRUCTURE_InChI>
InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/f/h19H

>  <STRUCTURE_InChIKey>
NNYBQONXHNTVIJ-LILDFLRNCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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 40 41  2  0  0  0  0
 42 40  1  6  0  0  0
M  END
>  <DSSTox_RID>
55834

>  <DSSTox_CID>
3035

>  <DSSTox_Generic_SID>
23035

>  <DSSTox_FileID>
630_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H32O13

>  <STRUCTURE_MolecularWeight>
588.5566

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Etoposide

>  <TestSubstance_CASRN>
33419-42-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(8aR,9R)-9-[4-hydroxy-3,5-bis(methyloxy)phenyl]-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside

>  <STRUCTURE_SMILES>
COc1cc(cc(OC)c1O)[C@@H]5c2cc7OCOc7cc2C(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)C6COC(=O)[C@H]56

>  <STRUCTURE_Parent_SMILES>
COc1cc(cc(OC)c1O)[C@@H]5c2cc7OCOc7cc2C(O[C@@H]3O[C@@H]4CO[C@@H](C)O[C@H]4[C@H](O)[C@H]3O)C6COC(=O)[C@H]56

>  <STRUCTURE_InChI>
InChI=1/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26?,27-,29+/m1/s1

>  <STRUCTURE_InChIKey>
VJJPUSNTGOMMGY-NBJJDLTABV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55835

>  <DSSTox_CID>
3038

>  <DSSTox_Generic_SID>
23038

>  <DSSTox_FileID>
631_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H19N5O4

>  <STRUCTURE_MolecularWeight>
321.3318

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Famciclovir

>  <TestSubstance_CASRN>
104227-87-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(acetoxymethyl)-4-(2-amino-4,5-dihydro-9H-purin-9-yl)butyl acetate

>  <STRUCTURE_SMILES>
C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C

>  <STRUCTURE_Parent_SMILES>
C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C

>  <STRUCTURE_InChI>
InChI=1/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)/f/h15H2

>  <STRUCTURE_InChIKey>
GGXKWVWZWMLJEH-YHSKDTNECV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55836

>  <DSSTox_CID>
20672

>  <DSSTox_Generic_SID>
40672

>  <DSSTox_FileID>
632_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H13N3O2S

>  <STRUCTURE_MolecularWeight>
299.3476

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenbendazole

>  <TestSubstance_CASRN>
43210-67-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate

>  <STRUCTURE_SMILES>
O=C(OC)NC2=NC1=CC(SC3=CC=CC=C3)=CC=C1N2

>  <STRUCTURE_Parent_SMILES>
O=C(OC)NC2=NC1=CC(SC3=CC=CC=C3)=CC=C1N2

>  <STRUCTURE_InChI>
InChI=1/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H

>  <STRUCTURE_InChIKey>
HDDSHPAODJUKPD-CUNFQGHECV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55837

>  <DSSTox_CID>
625

>  <DSSTox_Generic_SID>
20625

>  <DSSTox_FileID>
633_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H36N2O2

>  <STRUCTURE_MolecularWeight>
372.5441

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Finasteride

>  <TestSubstance_CASRN>
98319-26-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

>  <STRUCTURE_SMILES>
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C

>  <STRUCTURE_InChI>
InChI=1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1/f/h24-25H

>  <STRUCTURE_InChIKey>
DBEPLOCGEIEOCV-AUQDNANGDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55838

>  <DSSTox_CID>
653

>  <DSSTox_Generic_SID>
20653

>  <DSSTox_FileID>
634_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H30ClN3

>  <STRUCTURE_MolecularWeight>
407.9788

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Cl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Gentian Violet

>  <TestSubstance_CASRN>
548-62-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; C.I. 42555

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride

>  <STRUCTURE_SMILES>
[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

>  <STRUCTURE_Parent_SMILES>
C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C

>  <STRUCTURE_InChI>
InChI=1/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1/fC25H30N3.Cl/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
ZXJXZNDDNMQXFV-SPKPGLONCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  CFW   7 B_NG_STER 2
M  END
>  <DSSTox_RID>
55839

>  <DSSTox_CID>
6727

>  <DSSTox_Generic_SID>
26727

>  <DSSTox_FileID>
635_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H18O

>  <STRUCTURE_MolecularWeight>
154.2493

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Geraniol

>  <TestSubstance_CASRN>
106-24-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

>  <STRUCTURE_SMILES>
OC/C=C(C)/CC/C=C(C)/C

>  <STRUCTURE_Parent_SMILES>
OC/C=C(C)/CC/C=C(C)/C

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

>  <STRUCTURE_InChIKey>
GLZPCOQZEFWAFX-JXMROGBWBZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55840

>  <DSSTox_CID>
20675

>  <DSSTox_Generic_SID>
40675

>  <DSSTox_FileID>
636_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H34N4O5S

>  <STRUCTURE_MolecularWeight>
490.6156

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Glimepiride

>  <TestSubstance_CASRN>
93479-97-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide

>  <STRUCTURE_SMILES>
O=C1N(C(NCCC(C=C3)=CC=C3S(NC(N[C@H]2CC[C@H](C)CC2)=O)(=O)=O)=O)CC(C)=C1CC

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(NCCC(C=C3)=CC=C3S(NC(N[C@H]2CC[C@H](C)CC2)=O)(=O)=O)=O)CC(C)=C1CC

>  <STRUCTURE_InChI>
InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-/f/h25-27H

>  <STRUCTURE_InChIKey>
WIGIZIANZCJQQY-ZUXUVXFYDF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55841

>  <DSSTox_CID>
20676

>  <DSSTox_Generic_SID>
40676

>  <DSSTox_FileID>
637_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H27N5O4S

>  <STRUCTURE_MolecularWeight>
445.5352

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Glipizide

>  <TestSubstance_CASRN>
29094-61-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide

>  <STRUCTURE_SMILES>
O=C(C3=CN=C(C)C=N3)NCCC(C=C2)=CC=C2S(NC(NC1CCCCC1)=O)(=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C3=CN=C(C)C=N3)NCCC(C=C2)=CC=C2S(NC(NC1CCCCC1)=O)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)/f/h22,25-26H

>  <STRUCTURE_InChIKey>
ZJJXGWJIGJFDTL-TZNLQPBHCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55842

>  <DSSTox_CID>
690

>  <DSSTox_Generic_SID>
20690

>  <DSSTox_FileID>
638_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H6Cl6O2

>  <STRUCTURE_MolecularWeight>
406.9035

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hexachlorophene

>  <TestSubstance_CASRN>
70-30-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-methanediylbis(3,4,6-trichlorophenol)

>  <STRUCTURE_SMILES>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <STRUCTURE_InChIKey>
ACGUYXCXAPNIKK-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    9.2083   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1510   -3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3260    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 13  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
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  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55843

>  <DSSTox_CID>
732

>  <DSSTox_Generic_SID>
20732

>  <DSSTox_FileID>
639_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H18O2

>  <STRUCTURE_MolecularWeight>
206.2808

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ibuprofen

>  <TestSubstance_CASRN>
15687-27-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[4-(2-methylpropyl)phenyl]propanoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H

>  <STRUCTURE_InChIKey>
HEFNNWSXXWATRW-YHMJCDSICY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    8.8085   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085   -4.0431    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
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  7  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55844

>  <DSSTox_CID>
3189

>  <DSSTox_Generic_SID>
23189

>  <DSSTox_FileID>
640_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H13NO3

>  <STRUCTURE_MolecularWeight>
255.2686

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ketorolac

>  <TestSubstance_CASRN>
74103-06-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

>  <STRUCTURE_SMILES>
C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O

>  <STRUCTURE_Parent_SMILES>
C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O

>  <STRUCTURE_InChI>
InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
OZWKMVRBQXNZKK-GPQMBLKYCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 17 12  0  0  0  0  0  0  0  0999 V2000
    3.8229   -3.9778    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -6.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2031   -3.0486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  CHG  1   1   4
M  CHG  1   4  -1
M  CHG  1   8  -1
M  CHG  1  12  -1
M  CHG  1  16  -1
M  END
>  <DSSTox_RID>
55845

>  <DSSTox_CID>
21058

>  <DSSTox_Generic_SID>
41058

>  <DSSTox_FileID>
641_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H12O8Pb

>  <STRUCTURE_MolecularWeight>
443.3761

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lead (IV) Acetate

>  <TestSubstance_CASRN>
546-67-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
lead(4+) tetraacetate

>  <STRUCTURE_SMILES>
O=C(C)[O-].O=C(C)[O-].O=C(C)[O-].O=C(C)[O-].[Pb+4]

>  <STRUCTURE_InChI>
InChI=1/4C2H4O2.Pb/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4/f4C2H3O2.Pb/q4*-1;m

>  <STRUCTURE_InChIKey>
JEHCHYAKAXDFKV-XDSBQQJHCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 14 16  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55846

>  <DSSTox_CID>
3206

>  <DSSTox_Generic_SID>
23206

>  <DSSTox_FileID>
642_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H12N2S

>  <STRUCTURE_MolecularWeight>
204.2914

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Levamisole

>  <TestSubstance_CASRN>
14769-73-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

>  <STRUCTURE_SMILES>
N\1=C3/SCCN3C[C@@H]/1c2ccccc2

>  <STRUCTURE_Parent_SMILES>
N\1=C3/SCCN3C[C@@H]/1c2ccccc2

>  <STRUCTURE_InChI>
InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1

>  <STRUCTURE_InChIKey>
HLFSDGLLUJUHTE-SNVBAGLBBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55847

>  <DSSTox_Generic_SID>
40877

>  <DSSTox_FileID>
643_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Lipopolysaccharide E.Coli O55:B5

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55848

>  <DSSTox_CID>
3225

>  <DSSTox_Generic_SID>
23225

>  <DSSTox_FileID>
644_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H10Cl2N2O2

>  <STRUCTURE_MolecularWeight>
321.1581

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lorazepam

>  <TestSubstance_CASRN>
846-49-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one

>  <STRUCTURE_SMILES>
C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl

>  <STRUCTURE_Parent_SMILES>
C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl

>  <STRUCTURE_InChI>
InChI=1/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/f/h18H

>  <STRUCTURE_InChIKey>
DIWRORZWFLOCLC-GPQMBLKYCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 31 34  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55849

>  <DSSTox_CID>
20683

>  <DSSTox_Generic_SID>
40683

>  <DSSTox_FileID>
645_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H32O4

>  <STRUCTURE_MolecularWeight>
384.5085

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Megestrol Acetate

>  <TestSubstance_CASRN>
595-33-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate

>  <STRUCTURE_SMILES>
O=C(C)O[C@@](CC3)([C@](C)=O)[C@]2(C)[C@]3([H])[C@]1([H])C=C(C)C([C@@](CC4)(C)[C@]([H])1CC2)=CC4=O

>  <STRUCTURE_Parent_SMILES>
O=C(C)O[C@@](CC3)([C@](C)=O)[C@]2(C)[C@]3([H])[C@]1([H])C=C(C)C([C@@](CC4)(C)[C@]([H])1CC2)=CC4=O

>  <STRUCTURE_InChI>
InChI=1/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

>  <STRUCTURE_InChIKey>
RQZAXGRLVPAYTJ-GQFGMJRRBF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55850

>  <DSSTox_CID>
803

>  <DSSTox_Generic_SID>
20803

>  <DSSTox_FileID>
646_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H13N3O4S2

>  <STRUCTURE_MolecularWeight>
351.4007

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Meloxicam

>  <TestSubstance_CASRN>
71125-38-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

>  <STRUCTURE_SMILES>
OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O

>  <STRUCTURE_InChI>
InChI=1/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h16H

>  <STRUCTURE_InChIKey>
ZRVUJXDFFKFLMG-WYUMXYHSCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 15 15  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55851

>  <DSSTox_CID>
3295

>  <DSSTox_Generic_SID>
23295

>  <DSSTox_FileID>
647_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H13NO4

>  <STRUCTURE_MolecularWeight>
211.2145

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyldopa

>  <TestSubstance_CASRN>
555-30-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-hydroxy-alpha-methyl-L-tyrosine

>  <STRUCTURE_SMILES>
O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1

>  <STRUCTURE_InChI>
InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1/f/h14H

>  <STRUCTURE_InChIKey>
CJCSPKMFHVPWAR-RILOQBQWDC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55852

>  <DSSTox_CID>
911

>  <DSSTox_Generic_SID>
20911

>  <DSSTox_FileID>
648_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H22O3

>  <STRUCTURE_MolecularWeight>
310.3869

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nafenopin

>  <TestSubstance_CASRN>
3771-19-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methyl-2-{[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]oxy}propanoic acid

>  <STRUCTURE_SMILES>
CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C

>  <STRUCTURE_Parent_SMILES>
CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C

>  <STRUCTURE_InChI>
InChI=1/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/f/h21H

>  <STRUCTURE_InChIKey>
XJGBDJOMWKAZJS-PKSOQXRJCS

>  <Substance_modify_yyyymmdd>
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>  <StudyType>
microarray

>  <Chemical_StudyType>
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>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
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$$$$

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55853

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>  <DSSTox_Generic_SID>
41155

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C17H17ClN6O3

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388.8083

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zopiclone

>  <TestSubstance_CASRN>
43200-80-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

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O=C1N(C3=NC=C(Cl)C=C3)C(OC(N4CCN(C)CC4)=O)C2=NC=CN=C12

>  <STRUCTURE_Parent_SMILES>
O=C1N(C3=NC=C(Cl)C=C3)C(OC(N4CCN(C)CC4)=O)C2=NC=CN=C12

>  <STRUCTURE_InChI>
InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

>  <STRUCTURE_InChIKey>
GBBSUAFBMRNDJC-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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>  <DSSTox_RID>
55854

>  <DSSTox_CID>
3754

>  <DSSTox_Generic_SID>
23754

>  <DSSTox_FileID>
650_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H14ClNO3

>  <STRUCTURE_MolecularWeight>
291.7296

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zomepirac

>  <TestSubstance_CASRN>
33369-31-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{5-[(4-chlorophenyl)carbonyl]-1,4-dimethyl-1H-pyrrol-2-yl}acetic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
ZXVNMYWKKDOREA-GPQMBLKYCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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>  <DSSTox_RID>
55855

>  <DSSTox_CID>
2544

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22544

>  <DSSTox_FileID>
651_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6N4O3S2

>  <STRUCTURE_MolecularWeight>
222.2454

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Acetazolamide

>  <TestSubstance_CASRN>
59-66-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide

>  <STRUCTURE_SMILES>
N1N=C(S(N)(=O)=O)SC=1NC(C)=O

>  <STRUCTURE_Parent_SMILES>
N1N=C(S(N)(=O)=O)SC=1NC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2

>  <STRUCTURE_InChIKey>
BZKPWHYZMXOIDC-WQDBGGICCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE11826

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11826

$$$$

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>  <DSSTox_RID>
55856

>  <DSSTox_CID>
2579

>  <DSSTox_Generic_SID>
22579

>  <DSSTox_FileID>
652_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H18N6

>  <STRUCTURE_MolecularWeight>
210.2794

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Altretamine

>  <TestSubstance_CASRN>
645-05-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine

>  <STRUCTURE_SMILES>
N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C

>  <STRUCTURE_Parent_SMILES>
N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C

>  <STRUCTURE_InChI>
InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

>  <STRUCTURE_InChIKey>
UUVWYPNAQBNQJQ-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55857

>  <DSSTox_CID>
113

>  <DSSTox_Generic_SID>
20113

>  <DSSTox_FileID>
653_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H23NO3

>  <STRUCTURE_MolecularWeight>
289.3694

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Atropine

>  <TestSubstance_CASRN>
51-55-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate

>  <STRUCTURE_SMILES>
O=C(O[C@@H]2C[C@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@@H]2C[C@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

>  <STRUCTURE_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWBZ

>  <Substance_modify_yyyymmdd>
20080815

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55858

>  <DSSTox_CID>
1342

>  <DSSTox_Generic_SID>
21342

>  <DSSTox_FileID>
654_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H6Cl4O2S

>  <STRUCTURE_MolecularWeight>
356.0518

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bithionol

>  <TestSubstance_CASRN>
97-18-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-thiobis(4,6-dichlorophenol)

>  <STRUCTURE_SMILES>
OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl

>  <STRUCTURE_Parent_SMILES>
OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

>  <STRUCTURE_InChIKey>
JFIOVJDNOJYLKP-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55859

>  <DSSTox_CID>
910

>  <DSSTox_Generic_SID>
20910

>  <DSSTox_FileID>
655_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H14O6S2

>  <STRUCTURE_MolecularWeight>
246.3018

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Busulfan

>  <TestSubstance_CASRN>
55-98-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butane-1,4-diyl dimethanesulfonate

>  <STRUCTURE_SMILES>
O(S(=O)(=O)C)CCCCOS(=O)(C)=O

>  <STRUCTURE_Parent_SMILES>
O(S(=O)(=O)C)CCCCOS(=O)(C)=O

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

>  <STRUCTURE_InChIKey>
COVZYZSDYWQREU-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55860

>  <DSSTox_CID>
2743

>  <DSSTox_Generic_SID>
22743

>  <DSSTox_FileID>
656_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H9Cl2N3O2

>  <STRUCTURE_MolecularWeight>
214.0499

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carmustine

>  <TestSubstance_CASRN>
154-93-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3-bis(2-chloroethyl)-1-nitrosourea

>  <STRUCTURE_SMILES>
N(C(=O)NCCCl)(N=O)CCCl

>  <STRUCTURE_Parent_SMILES>
N(C(=O)NCCCl)(N=O)CCCl

>  <STRUCTURE_InChI>
InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H

>  <STRUCTURE_InChIKey>
DLGOEMSEDOSKAD-FZOZFQFYCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55861

>  <DSSTox_CID>
263

>  <DSSTox_Generic_SID>
20263

>  <DSSTox_FileID>
657_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H19Cl2NO2

>  <STRUCTURE_MolecularWeight>
304.2122

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chlorambucil

>  <TestSubstance_CASRN>
305-03-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid

>  <STRUCTURE_SMILES>
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl

>  <STRUCTURE_Parent_SMILES>
ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl

>  <STRUCTURE_InChI>
InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
JCKYGMPEJWAADB-GPQMBLKYCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 58 65  0  0  1  0  0  0  0  0999 V2000
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 49 57  2  0  0  0  0
M  END
>  <DSSTox_RID>
55862

>  <DSSTox_CID>
2934

>  <DSSTox_Generic_SID>
22934

>  <DSSTox_FileID>
658_GEOGSE_v1a

>  <STRUCTURE_Formula>
C41H64O14

>  <STRUCTURE_MolecularWeight>
780.9385

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Digoxin

>  <TestSubstance_CASRN>
20830-75-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide

>  <STRUCTURE_SMILES>
O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7

>  <STRUCTURE_Parent_SMILES>
O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7

>  <STRUCTURE_InChI>
InChI=1/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

>  <STRUCTURE_InChIKey>
LTMHDMANZUZIPE-PUGKRICDBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55863

>  <DSSTox_CID>
2984

>  <DSSTox_Generic_SID>
22984

>  <DSSTox_FileID>
659_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H17FN4O3

>  <STRUCTURE_MolecularWeight>
320.3189

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Enoxacin

>  <TestSubstance_CASRN>
74011-58-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

>  <STRUCTURE_SMILES>
C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC

>  <STRUCTURE_Parent_SMILES>
C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC

>  <STRUCTURE_InChI>
InChI=1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/f/h22H

>  <STRUCTURE_InChIKey>
IDYZIJYBMGIQMJ-QWOVJGMICA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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 25 30  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
55864

>  <DSSTox_CID>
3068

>  <DSSTox_Generic_SID>
23068

>  <DSSTox_FileID>
660_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H26F3N3OS

>  <STRUCTURE_MolecularWeight>
437.5215

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fluphenazine

>  <TestSubstance_CASRN>
69-23-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol

>  <STRUCTURE_SMILES>
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4

>  <STRUCTURE_Parent_SMILES>
C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4

>  <STRUCTURE_InChI>
InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

>  <STRUCTURE_InChIKey>
PLDUPXSUYLZYBN-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55865

>  <DSSTox_CID>
760

>  <DSSTox_Generic_SID>
20760

>  <DSSTox_FileID>
661_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H15Cl2N2O2P

>  <STRUCTURE_MolecularWeight>
261.086

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ifosfamide

>  <TestSubstance_CASRN>
3778-73-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide

>  <STRUCTURE_SMILES>
ClCCN[P]1(=O)OCCCN1CCCl

>  <STRUCTURE_Parent_SMILES>
ClCCN[P]1(=O)OCCCN1CCCl

>  <STRUCTURE_InChI>
InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H

>  <STRUCTURE_InChIKey>
HOMGKSMUEGBAAB-KZFATGLACG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55866

>  <DSSTox_CID>
3201

>  <DSSTox_Generic_SID>
23201

>  <DSSTox_FileID>
662_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H9F3N2O2

>  <STRUCTURE_MolecularWeight>
270.2073

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Leflunomide

>  <TestSubstance_CASRN>
75706-12-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide

>  <STRUCTURE_SMILES>
C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C

>  <STRUCTURE_Parent_SMILES>
C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C

>  <STRUCTURE_InChI>
InChI=1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H

>  <STRUCTURE_InChIKey>
VHOGYURTWQBHIL-HCKMINDGCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55867

>  <DSSTox_CID>
3222

>  <DSSTox_Generic_SID>
23222

>  <DSSTox_FileID>
663_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H16ClN3O2

>  <STRUCTURE_MolecularWeight>
233.6952

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lomustine

>  <TestSubstance_CASRN>
13010-47-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea

>  <STRUCTURE_SMILES>
C1CCC(NC(=O)N(N=O)CCCl)CC1

>  <STRUCTURE_Parent_SMILES>
C1CCC(NC(=O)N(N=O)CCCl)CC1

>  <STRUCTURE_InChI>
InChI=1/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/f/h11H

>  <STRUCTURE_InChIKey>
GQYIWUVLTXOXAJ-WXRBYKJCCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55868

>  <DSSTox_CID>
3329

>  <DSSTox_Generic_SID>
23329

>  <DSSTox_FileID>
664_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H15NO2S

>  <STRUCTURE_MolecularWeight>
273.3501

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Modafinil

>  <TestSubstance_CASRN>
68693-11-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(diphenylmethyl)sulfinyl]acetamide

>  <STRUCTURE_SMILES>
C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2

>  <STRUCTURE_Parent_SMILES>
C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2

>  <STRUCTURE_InChI>
InChI=1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/f/h16H2

>  <STRUCTURE_InChIKey>
YFGHCGITMMYXAQ-ZHLVXTBQCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55869

>  <DSSTox_CID>
20686

>  <DSSTox_Generic_SID>
40686

>  <DSSTox_FileID>
665_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H14O3

>  <STRUCTURE_MolecularWeight>
230.2592

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Naproxen

>  <TestSubstance_CASRN>
22204-53-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

>  <STRUCTURE_SMILES>
O=C(O)[C@@H](C)C1=CC=C(C=C2OC)C(C=C2)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@@H](C)C1=CC=C(C=C2OC)C(C=C2)=C1

>  <STRUCTURE_InChI>
InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1/f/h15H

>  <STRUCTURE_InChIKey>
CMWTZPSULFXXJA-GTNTULIADS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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 16 21  1  1  0  0  0
 17 20  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55870

>  <DSSTox_CID>
3358

>  <DSSTox_Generic_SID>
41073

>  <DSSTox_FileID>
666_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H26N4O6

>  <STRUCTURE_MolecularWeight>
322.358

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Neomycin

>  <TestSubstance_CASRN>
1404-04-2

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of neomycins; structure shown neomycin A [3947-65-7]; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N

>  <STRUCTURE_Parent_SMILES>
N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N

>  <STRUCTURE_InChI>
InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

>  <STRUCTURE_InChIKey>
SYJXFKPQNSDJLI-HKEUSBCWBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 20 23  0  0  0  0  0  0  0  0999 V2000
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 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
55871

>  <DSSTox_CID>
10787

>  <DSSTox_Generic_SID>
31797

>  <DSSTox_FileID>
667_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H14N4O

>  <STRUCTURE_MolecularWeight>
266.2979

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nevirapine

>  <TestSubstance_CASRN>
129618-40-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

>  <STRUCTURE_SMILES>
O=C2C1=CC=CN=C1N(C3CC3)C(N=CC=C4C)=C4N2

>  <STRUCTURE_Parent_SMILES>
O=C2C1=CC=CN=C1N(C3CC3)C(N=CC=C4C)=C4N2

>  <STRUCTURE_InChI>
InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H

>  <STRUCTURE_InChIKey>
NQDJXKOVJZTUJA-GPQMBLKYCB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
55872

>  <DSSTox_CID>
17250

>  <DSSTox_Generic_SID>
37250

>  <DSSTox_FileID>
668_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H12N2O5S

>  <STRUCTURE_MolecularWeight>
308.3098

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nimesulide

>  <TestSubstance_CASRN>
51803-78-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

>  <STRUCTURE_SMILES>
[O-][N+](C1=CC=C(C(OC2=CC=CC=C2)=C1)NS(=O)(C)=O)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](C1=CC=C(C(OC2=CC=CC=C2)=C1)NS(=O)(C)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

>  <STRUCTURE_InChIKey>
HYWYRSMBCFDLJT-UHFFFAOYAR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 28 29  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55873

>  <DSSTox_CID>
3371

>  <DSSTox_Generic_SID>
23371

>  <DSSTox_FileID>
669_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H24N2O6

>  <STRUCTURE_MolecularWeight>
388.4144

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nisoldipine

>  <TestSubstance_CASRN>
63675-72-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

>  <STRUCTURE_SMILES>
C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2

>  <STRUCTURE_Parent_SMILES>
C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2

>  <STRUCTURE_InChI>
InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

>  <STRUCTURE_InChIKey>
VKQFCGNPDRICFG-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 26 29  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55874

>  <DSSTox_CID>
3380

>  <DSSTox_Generic_SID>
23380

>  <DSSTox_FileID>
670_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H26O2

>  <STRUCTURE_MolecularWeight>
298.4192

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Norethindirone

>  <TestSubstance_CASRN>
68-22-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-ethynyl-17-hydroxyestr-4-en-3-one

>  <STRUCTURE_SMILES>
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C

>  <STRUCTURE_Parent_SMILES>
[C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C

>  <STRUCTURE_InChI>
InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

>  <STRUCTURE_InChIKey>
VIKNJXKGJWUCNN-XGXHKTLJBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.3173   -1.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4644   -1.3176    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  6  0  0  0
  2  4  2  0  0  0  0
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  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55875

>  <DSSTox_CID>
17069

>  <DSSTox_Generic_SID>
37069

>  <DSSTox_FileID>
671_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H11NO2S

>  <STRUCTURE_MolecularWeight>
149.2113

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Penicillamine

>  <TestSubstance_CASRN>
52-67-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-mercapto-D-valine

>  <STRUCTURE_SMILES>
O=C(O)[C@H](N)C(C)(C)S

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](N)C(C)(C)S

>  <STRUCTURE_InChI>
InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H

>  <STRUCTURE_InChIKey>
VVNCNSJFMMFHPL-GFBCBKCJDA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE8858;GSE2825

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2825

$$$$

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    6.9090   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
M  END
>  <DSSTox_RID>
55876

>  <DSSTox_CID>
1126

>  <DSSTox_Generic_SID>
21126

>  <DSSTox_FileID>
672_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H9NS

>  <STRUCTURE_MolecularWeight>
199.2716

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Phenothiazine

>  <TestSubstance_CASRN>
92-84-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
10H-phenothiazine

>  <STRUCTURE_SMILES>
N1C2=C(C=CC=C2)SC3=CC=CC=C13

>  <STRUCTURE_Parent_SMILES>
N1C2=C(C=CC=C2)SC3=CC=CC=C13

>  <STRUCTURE_InChI>
InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

>  <STRUCTURE_InChIKey>
WJFKNYWRSNBZNX-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  3  4  1  0  0  0  0
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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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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55877

>  <DSSTox_CID>
3567

>  <DSSTox_Generic_SID>
23567

>  <DSSTox_FileID>
673_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H14O4S

>  <STRUCTURE_MolecularWeight>
314.3557

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rofecoxib

>  <TestSubstance_CASRN>
162011-90-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one

>  <STRUCTURE_SMILES>
C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3

>  <STRUCTURE_Parent_SMILES>
C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3

>  <STRUCTURE_InChI>
InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

>  <STRUCTURE_InChIKey>
RZJQGNCSTQAWON-UHFFFAOYAR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55878

>  <DSSTox_CID>
3579

>  <DSSTox_Generic_SID>
23579

>  <DSSTox_FileID>
674_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H30N6O4S

>  <STRUCTURE_MolecularWeight>
474.5764

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sildenafil

>  <TestSubstance_CASRN>
139755-83-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{2-(ethyloxy)-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

>  <STRUCTURE_SMILES>
N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC

>  <STRUCTURE_Parent_SMILES>
N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC

>  <STRUCTURE_InChI>
InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/f/h24H

>  <STRUCTURE_InChIKey>
BNRNXUUZRGQAQC-LQFNOIFHCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55879

>  <DSSTox_CID>
3581

>  <DSSTox_Generic_SID>
23581

>  <DSSTox_FileID>
675_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H38O5

>  <STRUCTURE_MolecularWeight>
418.5662

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Simvastatin

>  <TestSubstance_CASRN>
79902-63-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

>  <STRUCTURE_SMILES>
O=C(C(C)(C)CC)O[C@@H]1[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H]3OC(C[C@H](O)C3)=O)=C[C@H](C)C1

>  <STRUCTURE_Parent_SMILES>
O=C(C(C)(C)CC)O[C@@H]1[C@@]2([H])C(C=C[C@H](C)[C@@H]2CC[C@H]3OC(C[C@H](O)C3)=O)=C[C@H](C)C1

>  <STRUCTURE_InChI>
InChI=1/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <STRUCTURE_InChIKey>
RYMZZMVNJRMUDD-HGQWONQEBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE1871;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

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M  END
>  <DSSTox_RID>
55880

>  <DSSTox_CID>
3590

>  <DSSTox_Generic_SID>
23590

>  <DSSTox_FileID>
676_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H22F2N4O3

>  <STRUCTURE_MolecularWeight>
392.3998

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sparfloxacin

>  <TestSubstance_CASRN>
110871-86-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; mixture of (3S,5S) and(3R,5R) [111542-93-9]

>  <STRUCTURE_ChemicalName_IUPAC>
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

>  <STRUCTURE_SMILES>
c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N

>  <STRUCTURE_Parent_SMILES>
c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N

>  <STRUCTURE_InChI>
InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+/f/h27H

>  <STRUCTURE_InChIKey>
DZZWHBIBMUVIIW-JLDXHAFDDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55881

>  <DSSTox_CID>
3608

>  <DSSTox_Generic_SID>
23608

>  <DSSTox_FileID>
677_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H14N4O4S

>  <STRUCTURE_MolecularWeight>
310.329

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sulfadoxine

>  <TestSubstance_CASRN>
2447-57-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-N-[5,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H

>  <STRUCTURE_InChIKey>
PJSFRIWCGOHTNF-WYUMXYHSCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55882

>  <DSSTox_CID>
3624

>  <DSSTox_Generic_SID>
23624

>  <DSSTox_FileID>
678_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H17FO3S

>  <STRUCTURE_MolecularWeight>
356.4106

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sulindac

>  <TestSubstance_CASRN>
38194-50-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
[(1E)-5-fluoro-2-methyl-1-{[4-(methylsulfinyl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

>  <STRUCTURE_SMILES>
C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3

>  <STRUCTURE_Parent_SMILES>
C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3

>  <STRUCTURE_InChI>
InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+/f/h22H

>  <STRUCTURE_InChIKey>
MLKXDPUZXIRXEP-VHKGTHMQDT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55883

>  <DSSTox_CID>
3652

>  <DSSTox_Generic_SID>
23652

>  <DSSTox_FileID>
679_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H5N5S

>  <STRUCTURE_MolecularWeight>
167.1917

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thioguanine

>  <TestSubstance_CASRN>
154-42-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-1,7-dihydro-6H-purine-6-thione

>  <STRUCTURE_SMILES>
S=C1C2=C(N=CN2)N=C(N)N1

>  <STRUCTURE_Parent_SMILES>
S=C1C2=C(N=CN2)N=C(N)N1

>  <STRUCTURE_InChI>
InChI=1/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,10H,6H2

>  <STRUCTURE_InChIKey>
WYWHKKSPHMUBEB-CQCWYMDMCX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55884

>  <DSSTox_CID>
20766

>  <DSSTox_Generic_SID>
40766

>  <DSSTox_FileID>
680_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H16N2O

>  <STRUCTURE_MolecularWeight>
192.2575

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tocainide

>  <TestSubstance_CASRN>
41708-72-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(2,6-dimethylphenyl)alaninamide

>  <STRUCTURE_SMILES>
O=C(C(C)N)NC1=C(C)C=CC=C1C

>  <STRUCTURE_Parent_SMILES>
O=C(C(C)N)NC1=C(C)C=CC=C1C

>  <STRUCTURE_InChI>
InChI=1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H

>  <STRUCTURE_InChIKey>
BUJAGSGYPOAWEI-NDKGDYFDCN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55885

>  <DSSTox_CID>
3690

>  <DSSTox_Generic_SID>
23690

>  <DSSTox_FileID>
681_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H20N4O3S

>  <STRUCTURE_MolecularWeight>
348.42

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Torsemide

>  <TestSubstance_CASRN>
56211-40-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-{[(1-methylethyl)amino]carbonyl}-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide

>  <STRUCTURE_SMILES>
C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1

>  <STRUCTURE_Parent_SMILES>
C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1

>  <STRUCTURE_InChI>
InChI=1/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)/f/h18-20H

>  <STRUCTURE_InChIKey>
NGBFQHCMQULJNZ-KGASAFGOCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55886

>  <DSSTox_CID>
18

>  <DSSTox_Generic_SID>
39227

>  <DSSTox_FileID>
682_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H13NO

>  <STRUCTURE_MolecularWeight>
223.2698

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Acetylaminofluorene

>  <TestSubstance_CASRN>
53-96-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-9H-fluoren-2-ylacetamide

>  <STRUCTURE_SMILES>
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O

>  <STRUCTURE_Parent_SMILES>
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O

>  <STRUCTURE_InChI>
InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H

>  <STRUCTURE_InChIKey>
CZIHNRWJTSTCEX-WYUMXYHSCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55887

>  <DSSTox_CID>
20767

>  <DSSTox_Generic_SID>
40767

>  <DSSTox_FileID>
683_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H7Cl4NO2

>  <STRUCTURE_MolecularWeight>
351.0122

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,3',4',5-Tetrachlorosalicylanilide

>  <TestSubstance_CASRN>
1154-59-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)/f/h18H

>  <STRUCTURE_InChIKey>
SJQBHPJLLIJASD-GPQMBLKYCH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    4.6086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.6633    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
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
55888

>  <DSSTox_CID>
2089

>  <DSSTox_Generic_SID>
22089

>  <DSSTox_FileID>
684_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H9NO2

>  <STRUCTURE_MolecularWeight>
151.1626

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-Acetamidophenol

>  <TestSubstance_CASRN>
621-42-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-hydroxyphenyl)acetamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
QLNWXBAGRTUKKI-BGGKNDAXCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.0570   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55889

>  <DSSTox_CID>
2422

>  <DSSTox_Generic_SID>
22422

>  <DSSTox_FileID>
685_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H14N2

>  <STRUCTURE_MolecularWeight>
198.2637

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4,4'-Methylenedianiline

>  <TestSubstance_CASRN>
101-77-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-methylenedianiline

>  <STRUCTURE_SMILES>
C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N

>  <STRUCTURE_Parent_SMILES>
C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N

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

>  <STRUCTURE_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 15 15  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55890

>  <DSSTox_CID>
2312

>  <DSSTox_Generic_SID>
22312

>  <DSSTox_FileID>
686_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H22O

>  <STRUCTURE_MolecularWeight>
206.3239

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Octylphenol

>  <TestSubstance_CASRN>
1806-26-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-octylphenol

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

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

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

>  <STRUCTURE_InChIKey>
NTDQQZYCCIDJRK-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 10 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6 10  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
M  END
>  <DSSTox_RID>
55891

>  <DSSTox_CID>
810

>  <DSSTox_Generic_SID>
20810

>  <DSSTox_FileID>
687_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H4N4S

>  <STRUCTURE_MolecularWeight>
152.1771

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-Mercaptopurine

>  <TestSubstance_CASRN>
50-44-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1,9-dihydro-6H-purine-6-thione

>  <STRUCTURE_SMILES>
S=C1NC=NC2=C1N=CN2

>  <STRUCTURE_Parent_SMILES>
S=C1NC=NC2=C1N=CN2

>  <STRUCTURE_InChI>
InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h7,9H

>  <STRUCTURE_InChIKey>
GLVAUDGFNGKCSF-AUDIXQRPCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE11582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582

$$$$

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55892

>  <DSSTox_CID>
2577

>  <DSSTox_Generic_SID>
22577

>  <DSSTox_FileID>
688_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H13ClN4

>  <STRUCTURE_MolecularWeight>
308.7649

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Alprazolam

>  <TestSubstance_CASRN>
28981-97-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

>  <STRUCTURE_SMILES>
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C

>  <STRUCTURE_Parent_SMILES>
C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C

>  <STRUCTURE_InChI>
InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

>  <STRUCTURE_InChIKey>
VREFGVBLTWBCJP-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55893

>  <DSSTox_CID>
2117

>  <DSSTox_Generic_SID>
22117

>  <DSSTox_FileID>
689_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H17N

>  <STRUCTURE_MolecularWeight>
151.2487

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amantadine

>  <TestSubstance_CASRN>
768-94-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
adamantan-1-amine

>  <STRUCTURE_SMILES>
NC13CC(CC(C3)C2)CC2C1

>  <STRUCTURE_Parent_SMILES>
NC13CC(CC(C3)C2)CC2C1

>  <STRUCTURE_InChI>
InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2

>  <STRUCTURE_InChIKey>
DKNWSYNQZKUICI-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55894

>  <DSSTox_CID>
2589

>  <DSSTox_Generic_SID>
22589

>  <DSSTox_FileID>
690_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H16N2O2

>  <STRUCTURE_MolecularWeight>
232.2783

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aminoglutethimide

>  <TestSubstance_CASRN>
125-84-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

>  <STRUCTURE_SMILES>
N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O

>  <STRUCTURE_Parent_SMILES>
N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O

>  <STRUCTURE_InChI>
InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/f/h15H

>  <STRUCTURE_InChIKey>
ROBVIMPUHSLWNV-YAQRNVERCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55895

>  <DSSTox_CID>
20652

>  <DSSTox_Generic_SID>
40652

>  <DSSTox_FileID>
691_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H22O5

>  <STRUCTURE_MolecularWeight>
282.3322

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Artemisinin

>  <TestSubstance_CASRN>
63968-64-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

>  <STRUCTURE_SMILES>
O=C1O[C@@]2([H])[C@@](OO[C@@]3(C)O2)([C@@]4([H])CC3)[C@](CC[C@H]4C)([H])[C@]([H])1C

>  <STRUCTURE_Parent_SMILES>
O=C1O[C@@]2([H])[C@@](OO[C@@]3(C)O2)([C@@]4([H])CC3)[C@](CC[C@H]4C)([H])[C@]([H])1C

>  <STRUCTURE_InChI>
InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15?/m1/s1

>  <STRUCTURE_InChIKey>
BLUAFEHZUWYNDE-VUDJGEMNBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55896

>  <DSSTox_CID>
20653

>  <DSSTox_Generic_SID>
40653

>  <DSSTox_FileID>
692_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H15N3O6

>  <STRUCTURE_MolecularWeight>
357.3175

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Balsalazide

>  <TestSubstance_CASRN>
80573-04-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid

>  <STRUCTURE_SMILES>
OC(C=C2)=C(C(O)=O)C=C2/N=N/C1=CC=C(C(NCCC(O)=O)=O)C=C1

>  <STRUCTURE_Parent_SMILES>
OC(C=C2)=C(C(O)=O)C=C2/N=N/C1=CC=C(C(NCCC(O)=O)=O)C=C1

>  <STRUCTURE_InChI>
InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+/f/h18,22,25H

>  <STRUCTURE_InChIKey>
IPOKCKJONYRRHP-RIXHJZRRDE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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    7.3138   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758    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  7  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  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  1  0  0  0  0
M  END
>  <DSSTox_RID>
55897

>  <DSSTox_CID>
1804

>  <DSSTox_Generic_SID>
21804

>  <DSSTox_FileID>
693_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H11NO2

>  <STRUCTURE_MolecularWeight>
165.1891

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzocaine

>  <TestSubstance_CASRN>
94-09-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethyl 4-aminobenzoate

>  <STRUCTURE_SMILES>
C1=CC(N)=CC=C1C(=O)OCC

>  <STRUCTURE_Parent_SMILES>
C1=CC(N)=CC=C1C(=O)OCC

>  <STRUCTURE_InChI>
InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

>  <STRUCTURE_InChIKey>
BLFLLBZGZJTVJG-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 31 35  0  0  1  0  0  0  0  0999 V2000
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   11.5497   -3.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4219   -3.6959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -7.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   -2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497   -4.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806   -4.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  6  0  0  0
  3 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
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 14 23  1  1  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
55898

>  <DSSTox_CID>
2998

>  <DSSTox_Generic_SID>
22998

>  <DSSTox_FileID>
694_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H28O3

>  <STRUCTURE_MolecularWeight>
376.488

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
beta-Estradiol 3-Benzoate

>  <TestSubstance_CASRN>
50-50-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate

>  <STRUCTURE_SMILES>
O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5

>  <STRUCTURE_Parent_SMILES>
O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5

>  <STRUCTURE_InChI>
InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

>  <STRUCTURE_InChIKey>
UYIFTLBWAOGQBI-BZDYCCQFBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858;GSE4782

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4782

$$$$

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6035   -1.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.3390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4509   -3.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   -3.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55899

>  <DSSTox_CID>
20656

>  <DSSTox_Generic_SID>
40656

>  <DSSTox_FileID>
695_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H11BrN2O2

>  <STRUCTURE_MolecularWeight>
223.0677

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bromisovalum

>  <TestSubstance_CASRN>
496-67-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-bromo-N-carbamoyl-3-methylbutanamide

>  <STRUCTURE_SMILES>
O=C(C(C(C)C)Br)NC(N)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C(C(C)C)Br)NC(N)=O

>  <STRUCTURE_InChI>
InChI=1/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/f/h9H,8H2

>  <STRUCTURE_InChIKey>
CMCCHHWTTBEZNM-ZLUQDFOACA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.3219   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.1411    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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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>
55900

>  <DSSTox_CID>
20657

>  <DSSTox_Generic_SID>
40657

>  <DSSTox_FileID>
696_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H27N

>  <STRUCTURE_MolecularWeight>
317.4672

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Butenafine

>  <TestSubstance_CASRN>
101828-21-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine

>  <STRUCTURE_SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC3=C2C=CC=C3)C

>  <STRUCTURE_Parent_SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC3=C2C=CC=C3)C

>  <STRUCTURE_InChI>
InChI=1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

>  <STRUCTURE_InChIKey>
ABJKWBDEJIDSJZ-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 23 22  0  0  0  0  0  0  0  0999 V2000
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    1.4234   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.6113    0.0000 Br  0  5  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
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  4  8  2  0  0  0  0
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  6  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55901

>  <DSSTox_CID>
13307

>  <DSSTox_Generic_SID>
33307

>  <DSSTox_FileID>
697_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H38BrN

>  <STRUCTURE_MolecularWeight>
384.4371

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Br

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cetylpyridinium Bromide

>  <TestSubstance_CASRN>
140-72-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; parent [7773-52-6]

>  <STRUCTURE_ChemicalName_IUPAC>
1-hexadecylpyridinium bromide

>  <STRUCTURE_SMILES>
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]

>  <STRUCTURE_Parent_SMILES>
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1/fC21H38N.Br/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
DVBJBNKEBPCGSY-ORTPFJCACY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55902

>  <DSSTox_CID>
20660

>  <DSSTox_Generic_SID>
40660

>  <DSSTox_FileID>
698_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H40O5

>  <STRUCTURE_MolecularWeight>
408.5714

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cholic Acid

>  <TestSubstance_CASRN>
81-25-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid

>  <STRUCTURE_SMILES>
O=C(O)CC[C@@H](C)[C@]4([H])[C@]1(C)[C@](CC4)([H])[C@@]([C@H](O)C3)([H])[C@]([C@]2(C)[C@@]3([H])C[C@H](O)CC2)([H])C[C@@H]1O

>  <STRUCTURE_Parent_SMILES>
O=C(O)CC[C@@H](C)[C@]4([H])[C@]1(C)[C@](CC4)([H])[C@@]([C@H](O)C3)([H])[C@]([C@]2(C)[C@@]3([H])C[C@H](O)CC2)([H])C[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H

>  <STRUCTURE_InChIKey>
BHQCQFFYRZLCQQ-NQEZNTFZDD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55903

>  <DSSTox_CID>
2845

>  <DSSTox_Generic_SID>
22845

>  <DSSTox_FileID>
699_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H10ClN3O3

>  <STRUCTURE_MolecularWeight>
315.7112

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Clonazepam

>  <TestSubstance_CASRN>
1622-61-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one

>  <STRUCTURE_SMILES>
N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3

>  <STRUCTURE_Parent_SMILES>
N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3

>  <STRUCTURE_InChI>
InChI=1/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/f/h18H

>  <STRUCTURE_InChIKey>
DGBIGWXXNGSACT-GPQMBLKYCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 30 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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 15 18  2  0  0  0  0
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 21 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55904

>  <DSSTox_CID>
20662

>  <DSSTox_Generic_SID>
40662

>  <DSSTox_FileID>
700_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H14Cl2I2N2O2

>  <STRUCTURE_MolecularWeight>
663.0737

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Closantel

>  <TestSubstance_CASRN>
57808-65-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide

>  <STRUCTURE_SMILES>
N#CC(C(C=C3)=CC=C3Cl)C(C=C2C)=C(Cl)C=C2NC(C1=CC(I)=CC(I)=C1O)=O

>  <STRUCTURE_Parent_SMILES>
N#CC(C(C=C3)=CC=C3Cl)C(C=C2C)=C(Cl)C=C2NC(C1=CC(I)=CC(I)=C1O)=O

>  <STRUCTURE_InChI>
InChI=1/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/f/h28H

>  <STRUCTURE_InChIKey>
JMPFSEBWVLAJKM-LBOYIXSDCK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 28 32  0  0  1  0  0  0  0  0999 V2000
    4.3443   -5.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55905

>  <DSSTox_CID>
2880

>  <DSSTox_Generic_SID>
22880

>  <DSSTox_FileID>
701_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H27NO2

>  <STRUCTURE_MolecularWeight>
337.4553

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Danazol

>  <TestSubstance_CASRN>
17230-88-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol

>  <STRUCTURE_SMILES>
O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C

>  <STRUCTURE_Parent_SMILES>
O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C

>  <STRUCTURE_InChI>
InChI=1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

>  <STRUCTURE_InChIKey>
POZRVZJJTULAOH-LHZXLZLDBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55906

>  <DSSTox_CID>
1729

>  <DSSTox_Generic_SID>
21729

>  <DSSTox_FileID>
702_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H12O6

>  <STRUCTURE_MolecularWeight>
336.295

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicumarol

>  <TestSubstance_CASRN>
66-76-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)

>  <STRUCTURE_SMILES>
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O

>  <STRUCTURE_Parent_SMILES>
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O

>  <STRUCTURE_InChI>
InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

>  <STRUCTURE_InChIKey>
DOBMPNYZJYQDGZ-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55907

>  <DSSTox_CID>
1322

>  <DSSTox_Generic_SID>
21322

>  <DSSTox_FileID>
703_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H20N2S4

>  <STRUCTURE_MolecularWeight>
296.5392

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Disulfiram

>  <TestSubstance_CASRN>
97-77-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane

>  <STRUCTURE_SMILES>
S=C(N(CC)CC)SSC(=S)N(CC)CC

>  <STRUCTURE_Parent_SMILES>
S=C(N(CC)CC)SSC(=S)N(CC)CC

>  <STRUCTURE_InChI>
InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

>  <STRUCTURE_InChIKey>
AUZONCFQVSMFAP-UHFFFAOYAF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55908

>  <DSSTox_CID>
20670

>  <DSSTox_Generic_SID>
40670

>  <DSSTox_FileID>
704_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H13NO4S

>  <STRUCTURE_MolecularWeight>
303.333

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Epalrestat

>  <TestSubstance_CASRN>
82159-09-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid

>  <STRUCTURE_SMILES>
O=C2S\C(C(N2CC(O)=O)=O)=C/C(C)=C/C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C2S\C(C(N2CC(O)=O)=O)=C/C(C)=C/C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C15H13NO4S/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-/f/h17H

>  <STRUCTURE_InChIKey>
VHARQOHGADYUIA-XRMHKUHXDQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55909

>  <DSSTox_CID>
3058

>  <DSSTox_Generic_SID>
23058

>  <DSSTox_FileID>
705_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H12FN3O3

>  <STRUCTURE_MolecularWeight>
313.2832

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Flubendazole

>  <TestSubstance_CASRN>
31430-15-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl {6-[(4-fluorophenyl)carbonyl]-1H-benzimidazol-2-yl}carbamate

>  <STRUCTURE_SMILES>
C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3

>  <STRUCTURE_Parent_SMILES>
C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3

>  <STRUCTURE_InChI>
InChI=1/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/f/h19-20H

>  <STRUCTURE_InChIKey>
CPEUVMUXAHMANV-NPVYFSBICE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55910

>  <DSSTox_CID>
3111

>  <DSSTox_Generic_SID>
23111

>  <DSSTox_FileID>
706_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H24N4O

>  <STRUCTURE_MolecularWeight>
312.4094

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Granisetron

>  <TestSubstance_CASRN>
109889-09-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide

>  <STRUCTURE_SMILES>
CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23

>  <STRUCTURE_Parent_SMILES>
CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23

>  <STRUCTURE_InChI>
InChI=1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-/f/h19H

>  <STRUCTURE_InChIKey>
MFWNKCLOYSRHCJ-FDTRTOLWDE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55911

>  <DSSTox_CID>
674

>  <DSSTox_Generic_SID>
20674

>  <DSSTox_FileID>
707_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H17ClO6

>  <STRUCTURE_MolecularWeight>
352.7663

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Griseofulvin

>  <TestSubstance_CASRN>
126-07-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione

>  <STRUCTURE_SMILES>
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O

>  <STRUCTURE_Parent_SMILES>
O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O

>  <STRUCTURE_InChI>
InChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

>  <STRUCTURE_InChIKey>
DDUHZTYCFQRHIY-RBHXEPJQBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55912

>  <DSSTox_CID>
702

>  <DSSTox_Generic_SID>
20702

>  <DSSTox_FileID>
708_GEOGSE_v1a

>  <STRUCTURE_Formula>
H4N2

>  <STRUCTURE_MolecularWeight>
32.0452

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Hydrazine

>  <TestSubstance_CASRN>
302-01-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hydrazine

>  <STRUCTURE_SMILES>
NN

>  <STRUCTURE_InChI>
InChI=1/H4N2/c1-2/h1-2H2

>  <STRUCTURE_InChIKey>
OAKJQQAXSVQMHS-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55913

>  <DSSTox_CID>
20678

>  <DSSTox_Generic_SID>
40678

>  <DSSTox_FileID>
709_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H30O5

>  <STRUCTURE_MolecularWeight>
338.4385

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Idebenone

>  <TestSubstance_CASRN>
58186-27-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

>  <STRUCTURE_SMILES>
O=C1C(OC)=C(OC)C(C(C)=C1CCCCCCCCCCO)=O

>  <STRUCTURE_Parent_SMILES>
O=C1C(OC)=C(OC)C(C(C)=C1CCCCCCCCCCO)=O

>  <STRUCTURE_InChI>
InChI=1/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

>  <STRUCTURE_InChIKey>
JGPMMRGNQUBGND-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 21 23  0  0  0  0  0  0  0  0999 V2000
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 19 21  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55914

>  <DSSTox_CID>
20679

>  <DSSTox_Generic_SID>
40679

>  <DSSTox_FileID>
710_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H16O3

>  <STRUCTURE_MolecularWeight>
280.3178

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ipriflavone

>  <TestSubstance_CASRN>
35212-22-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one

>  <STRUCTURE_SMILES>
O=C1C(C3=CC=CC=C3)=COC2=C1C=CC(OC(C)C)=C2

>  <STRUCTURE_Parent_SMILES>
O=C1C(C3=CC=CC=C3)=COC2=C1C=CC(OC(C)C)=C2

>  <STRUCTURE_InChI>
InChI=1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

>  <STRUCTURE_InChIKey>
SFBODOKJTYAUCM-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 15 16  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55915

>  <DSSTox_CID>
3194

>  <DSSTox_Generic_SID>
23194

>  <DSSTox_FileID>
711_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H11N3O3S

>  <STRUCTURE_MolecularWeight>
229.2562

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lamivudine

>  <TestSubstance_CASRN>
134678-17-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one

>  <STRUCTURE_SMILES>
[C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO

>  <STRUCTURE_Parent_SMILES>
[C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO

>  <STRUCTURE_InChI>
InChI=1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1/f/h9H2

>  <STRUCTURE_InChIKey>
JTEGQNOMFQHVDC-JKGQTJJJDI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55916

>  <DSSTox_CID>
20680

>  <DSSTox_Generic_SID>
40680

>  <DSSTox_FileID>
712_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H19F2N3O3

>  <STRUCTURE_MolecularWeight>
351.3479

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lomefloxacin

>  <TestSubstance_CASRN>
98079-51-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1C(C(O)=O)=CN(CC)C2=C1C=C(F)C(N3CC(C)NCC3)=C2F

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(O)=O)=CN(CC)C2=C1C=C(F)C(N3CC(C)NCC3)=C2F

>  <STRUCTURE_InChI>
InChI=1/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/f/h24H

>  <STRUCTURE_InChIKey>
ZEKZLJVOYLTDKK-LQFNOIFHCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55917

>  <DSSTox_CID>
20682

>  <DSSTox_Generic_SID>
40682

>  <DSSTox_FileID>
713_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H13N3O3

>  <STRUCTURE_MolecularWeight>
295.2927

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mebendazole

>  <TestSubstance_CASRN>
31431-39-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
methyl [5-(phenylcarbonyl)-1H-benzimidazol-2-yl]carbamate

>  <STRUCTURE_SMILES>
O=C(OC)NC1=NC(C=C(C=C2)C(C3=CC=CC=C3)=O)=C2N1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)NC1=NC(C=C(C=C2)C(C3=CC=CC=C3)=O)=C2N1

>  <STRUCTURE_InChI>
InChI=1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H

>  <STRUCTURE_InChIKey>
OPXLLQIJSORQAM-FQFUPTBWCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 18 19  0  0  0  0  0  0  0  0999 V2000
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    5.7542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591    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 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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 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>
55918

>  <DSSTox_CID>
3243

>  <DSSTox_Generic_SID>
23243

>  <DSSTox_FileID>
714_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H15NO2

>  <STRUCTURE_MolecularWeight>
241.2851

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mefenamic Acid

>  <TestSubstance_CASRN>
61-68-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[(2,3-dimethylphenyl)amino]benzoic acid

>  <STRUCTURE_SMILES>
C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O

>  <STRUCTURE_Parent_SMILES>
C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O

>  <STRUCTURE_InChI>
InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H

>  <STRUCTURE_InChIKey>
HYYBABOKPJLUIN-HCKMINDGCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 17 18  0  0  0  0  0  0  0  0999 V2000
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    1.9929   -0.9857    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
55919

>  <DSSTox_CID>
2421

>  <DSSTox_Generic_SID>
22421

>  <DSSTox_FileID>
715_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H16N2O2

>  <STRUCTURE_MolecularWeight>
232.2783

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Melatonin

>  <TestSubstance_CASRN>
73-31-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

>  <STRUCTURE_SMILES>
O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2

>  <STRUCTURE_Parent_SMILES>
O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2

>  <STRUCTURE_InChI>
InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H

>  <STRUCTURE_InChIKey>
DRLFMBDRBRZALE-YHMJCDSICX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 26 29  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
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  2 15  1  0  0  0  0
  2 22  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  1  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
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 17 18  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55920

>  <DSSTox_CID>
814

>  <DSSTox_Generic_SID>
20814

>  <DSSTox_FileID>
716_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H26O2

>  <STRUCTURE_MolecularWeight>
310.4299

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mestranol

>  <TestSubstance_CASRN>
72-33-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol

>  <STRUCTURE_SMILES>
COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3

>  <STRUCTURE_Parent_SMILES>
COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3

>  <STRUCTURE_InChI>
InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

>  <STRUCTURE_InChIKey>
IMSSROKUHAOUJS-MJCUULBUBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.2079   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3576   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079   -4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -1.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.9887    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000   -1.9887    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
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  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
M  END
>  <DSSTox_RID>
55921

>  <DSSTox_CID>
3286

>  <DSSTox_Generic_SID>
23286

>  <DSSTox_FileID>
717_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H15NO5

>  <STRUCTURE_MolecularWeight>
241.2405

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methocarbamol

>  <TestSubstance_CASRN>
532-03-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-hydroxy-3-{[2-(methyloxy)phenyl]oxy}propyl carbamate

>  <STRUCTURE_SMILES>
C1(OC)=CC=CC=C1OCC(O)COC(N)=O

>  <STRUCTURE_Parent_SMILES>
C1(OC)=CC=CC=C1OCC(O)COC(N)=O

>  <STRUCTURE_InChI>
InChI=1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/f/h12H2

>  <STRUCTURE_InChIKey>
GNXFOGHNGIVQEH-GAJRPKRDCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.9889   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
55922

>  <DSSTox_CID>
5659

>  <DSSTox_Generic_SID>
25659

>  <DSSTox_FileID>
718_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H8O3

>  <STRUCTURE_MolecularWeight>
152.1473

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl Salicylate

>  <TestSubstance_CASRN>
119-36-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methyl salicylate

>  <STRUCTURE_SMILES>
O=C(OC)c(c(O)ccc1)c1

>  <STRUCTURE_Parent_SMILES>
O=C(OC)c(c(O)ccc1)c1

>  <STRUCTURE_InChI>
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

>  <STRUCTURE_InChIKey>
OSWPMRLSEDHDFF-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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  3  4  1  0  0  0  0
  4  5  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55923

>  <DSSTox_CID>
892

>  <DSSTox_Generic_SID>
20892

>  <DSSTox_FileID>
719_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H9N3O3

>  <STRUCTURE_MolecularWeight>
171.154

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Metronidazole

>  <TestSubstance_CASRN>
443-48-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol

>  <STRUCTURE_SMILES>
N1(C(=CN=C1C)[N+](=O)[O-])CCO

>  <STRUCTURE_Parent_SMILES>
N1(C(=CN=C1C)[N+](=O)[O-])CCO

>  <STRUCTURE_InChI>
InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

>  <STRUCTURE_InChIKey>
VAOCPAMSLUNLGC-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 23 24  0  0  1  0  0  0  0  0999 V2000
    8.0535   -2.6718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9138   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6627   -4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  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  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  6  0  0  0
 11 14  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 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>
55924

>  <DSSTox_CID>
20687

>  <DSSTox_Generic_SID>
40687

>  <DSSTox_FileID>
720_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H27NO3

>  <STRUCTURE_MolecularWeight>
317.4226

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nateglinide

>  <TestSubstance_CASRN>
105816-04-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-{[trans-4-(propan-2-yl)cyclohexyl]carbonyl}-D-phenylalanine

>  <STRUCTURE_SMILES>
O=[C@@](N[C@@H]([C@@](O)=O)CC2=CC=CC=C2)[C@@H]1CC[C@@H]([C@H](C)C)CC1

>  <STRUCTURE_Parent_SMILES>
O=[C@@](N[C@@H]([C@@](O)=O)CC2=CC=CC=C2)[C@@H]1CC[C@@H]([C@H](C)C)CC1

>  <STRUCTURE_InChI>
InChI=1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1/f/h20,22H

>  <STRUCTURE_InChIKey>
OELFLUMRDSZNSF-RXPOOPMRDN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.5970   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7487   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -2.2134    0.0000 Br  0  5  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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55925

>  <DSSTox_CID>
21075

>  <DSSTox_Generic_SID>
41075

>  <DSSTox_FileID>
721_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H19BrN2O2

>  <STRUCTURE_MolecularWeight>
303.1955

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Br

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Neostigmine Bromide

>  <TestSubstance_CASRN>
114-80-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium; parent [59-99-4]

>  <STRUCTURE_ChemicalName_IUPAC>
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide

>  <STRUCTURE_SMILES>
O=C(N(C)C)OC1=CC=CC([N+](C)(C)C)=C1.[Br-]

>  <STRUCTURE_Parent_SMILES>
O=C(N(C)C)OC1=CC=CC([N+](C)(C)C)=C1

>  <STRUCTURE_InChI>
InChI=1/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1/fC12H19N2O2.Br/h;1h/qm;-1

>  <STRUCTURE_InChIKey>
LULNWZDBKTWDGK-XUBLIVMXCC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.7373   -5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -6.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  9  1  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  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
55926

>  <DSSTox_CID>
3372

>  <DSSTox_Generic_SID>
23372

>  <DSSTox_FileID>
722_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H11N3O3

>  <STRUCTURE_MolecularWeight>
281.2661

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nitrazepam

>  <TestSubstance_CASRN>
146-22-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

>  <STRUCTURE_SMILES>
C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)/f/h17H

>  <STRUCTURE_InChIKey>
KJONHKAYOJNZEC-HCKMINDGCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

 29 32  0  0  1  0  0  0  0  0999 V2000
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  5 24  1  6  0  0  0
  6 15  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  6  0  0  0
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 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
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M  END
>  <DSSTox_RID>
55927

>  <DSSTox_CID>
1071

>  <DSSTox_Generic_SID>
23381

>  <DSSTox_FileID>
723_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H28O3

>  <STRUCTURE_MolecularWeight>
340.4559

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Norethindrone Acetate

>  <TestSubstance_CASRN>
51-98-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate

>  <STRUCTURE_SMILES>
O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C

>  <STRUCTURE_Parent_SMILES>
O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C

>  <STRUCTURE_InChI>
InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

>  <STRUCTURE_InChIKey>
IMONTRJLAWHYGT-ZCPXKWAGBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55928

>  <DSSTox_CID>
20691

>  <DSSTox_Generic_SID>
40691

>  <DSSTox_FileID>
724_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H24N2O

>  <STRUCTURE_MolecularWeight>
260.3746

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxymetazoline

>  <TestSubstance_CASRN>
1491-59-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol

>  <STRUCTURE_SMILES>
OC1=C(C(C)(C)C)C=C(C)C(CC2=NCCN2)=C1C

>  <STRUCTURE_Parent_SMILES>
OC1=C(C(C)(C)C)C=C(C)C(CC2=NCCN2)=C1C

>  <STRUCTURE_InChI>
InChI=1/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/f/h17H

>  <STRUCTURE_InChIKey>
WYWIFABBXFUGLM-HCKMINDGCY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55929

>  <DSSTox_CID>
14260

>  <DSSTox_Generic_SID>
34260

>  <DSSTox_FileID>
725_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H24N2O9

>  <STRUCTURE_MolecularWeight>
460.434

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oxytetracycline

>  <TestSubstance_CASRN>
79-57-2

>  <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

>  <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

>  <STRUCTURE_Parent_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

>  <STRUCTURE_InChI>
InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1/f/h23H2

>  <STRUCTURE_InChIKey>
IWVCMVBTMGNXQD-NLJUHOEFDA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55930

>  <DSSTox_CID>
3435

>  <DSSTox_Generic_SID>
23435

>  <DSSTox_FileID>
726_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H18N2O3

>  <STRUCTURE_MolecularWeight>
226.2722

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pentobarbital

>  <TestSubstance_CASRN>
76-74-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
5-ethyl-2-hydroxy-5-(1-methylbutyl)pyrimidine-4,6(1H,5H)-dione

>  <STRUCTURE_SMILES>
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1

>  <STRUCTURE_Parent_SMILES>
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1

>  <STRUCTURE_InChI>
InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H

>  <STRUCTURE_InChIKey>
WEXRUCMBJFQVBZ-KSKJGAJJCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8858

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858

$$$$

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M  END
>  <DSSTox_RID>
55931

>  <DSSTox_CID>
4965

>  <DSSTox_Generic_SID>
24965

>  <DSSTox_FileID>
727_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2HCl3O

>  <STRUCTURE_MolecularWeight>
147.3877

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
dichloroacetyl chloride

>  <TestSubstance_CASRN>
79-36-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetyl chloride

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

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

>  <STRUCTURE_InChI>
InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H

>  <STRUCTURE_InChIKey>
FBCCMZVIWNDFMO-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5241

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5241

$$$$

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M  END
>  <DSSTox_RID>
55932

>  <DSSTox_CID>
21011

>  <DSSTox_Generic_SID>
41011

>  <DSSTox_FileID>
728_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H2Cl4O3

>  <STRUCTURE_MolecularWeight>
239.8689

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dichloroacetic anhydride

>  <TestSubstance_CASRN>
4124-30-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetic anhydride

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

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

>  <STRUCTURE_InChI>
InChI=1/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H

>  <STRUCTURE_InChIKey>
RQHMQURGSQBBJY-UHFFFAOYAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5241

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5241

$$$$

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.1515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -1.9918    0.0000 O   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
M  END
>  <DSSTox_RID>
55933

>  <DSSTox_CID>
20395

>  <DSSTox_Generic_SID>
40395

>  <DSSTox_FileID>
729_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H16O2

>  <STRUCTURE_MolecularWeight>
156.2221

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-hydroxy-2-nonenal

>  <TestSubstance_CASRN>
75899-68-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-4-hydroxynon-2-enal

>  <STRUCTURE_SMILES>
O=C/C=C/C(O)CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C/C=C/C(O)CCCCC

>  <STRUCTURE_InChI>
InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+

>  <STRUCTURE_InChIKey>
JVJFIQYAHPMBBX-FNORWQNLBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2397

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2397

$$$$

 27 33  0  0  1  0  0  0  0  0999 V2000
    8.9500   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5277   -3.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5277   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2221   -3.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2221   -5.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0741   -3.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4280   -4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0624   -7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -7.0043    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
  1 18  2  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
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 17 23  1  1  0  0  0
 17 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55934

>  <DSSTox_CID>
21144

>  <DSSTox_Generic_SID>
41144

>  <DSSTox_FileID>
730_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H24O6

>  <STRUCTURE_MolecularWeight>
360.401

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Triptolide

>  <TestSubstance_CASRN>
38748-32-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one

>  <STRUCTURE_SMILES>
O=C1C(CC[C@@]3(C)[C@]([H])2C[C@H]5[C@]4(O5)[C@](O6)3[C@@H]6[C@H](O7)[C@@]7([C@@H](C)C)[C@H]4O)=C2CO1

>  <STRUCTURE_Parent_SMILES>
O=C1C(CC[C@@]3(C)[C@]([H])2C[C@H]5[C@]4(O5)[C@](O6)3[C@@H]6[C@H](O7)[C@@]7([C@@H](C)C)[C@H]4O)=C2CO1

>  <STRUCTURE_InChI>
InChI=1/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

>  <STRUCTURE_InChIKey>
DFBIRQPKNDILPW-CIVMWXNOBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE843

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE843

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  4  0  0  0  0  0  0  0  0  0  0  0
M  ISO  1   1 137
M  END
>  <DSSTox_RID>
55935

>  <DSSTox_CID>
20985

>  <DSSTox_Generic_SID>
40985

>  <DSSTox_FileID>
731_GEOGSE_v1a

>  <STRUCTURE_Formula>
137Cs

>  <STRUCTURE_MolecularWeight>
136.9071

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Caesium-137

>  <TestSubstance_CASRN>
10045-97-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(137Cs)caesium

>  <STRUCTURE_SMILES>
[137Cs]

>  <STRUCTURE_InChI>
InChI=1/Cs.H/i1+4;/rCsH/h1H/i1+4

>  <STRUCTURE_InChIKey>
DZAHJQXPLPNTCE-XOJRQQRKEB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5522

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5522

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
>  <DSSTox_RID>
55936

>  <DSSTox_CID>
7273

>  <DSSTox_Generic_SID>
27273

>  <DSSTox_FileID>
732_GEOGSE_v1a

>  <STRUCTURE_Formula>
CO

>  <STRUCTURE_MolecularWeight>
28.0101

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbon Monoxide (CO)

>  <TestSubstance_CASRN>
630-08-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
carbon monooxide

>  <STRUCTURE_SMILES>
[O+]#[C-]

>  <STRUCTURE_Parent_SMILES>
[O+]#[C-]

>  <STRUCTURE_InChI>
InChI=1/CO/c1-2

>  <STRUCTURE_InChIKey>
UGFAIRIUMAVXCW-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1906;GSE12040

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12040

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9912    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3029    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
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55937

>  <DSSTox_CID>
1006

>  <DSSTox_Generic_SID>
21006

>  <DSSTox_FileID>
733_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H5N3O2

>  <STRUCTURE_MolecularWeight>
103.08

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-nitrosomethylurea (NMU)

>  <TestSubstance_CASRN>
684-93-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-1-nitrosourea

>  <STRUCTURE_SMILES>
CN(C(=O)N)N=O

>  <STRUCTURE_Parent_SMILES>
CN(C(=O)N)N=O

>  <STRUCTURE_InChI>
InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2

>  <STRUCTURE_InChIKey>
ZRKWMRDKSOPRRS-ZZOWFUDICU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10641;GSE2726

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2726

$$$$

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.9983   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -4.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -3.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6493   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9785   -1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0347   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0347   -2.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3375   -3.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3194   -0.5222    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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55938

>  <DSSTox_CID>
785

>  <DSSTox_Generic_SID>
20785

>  <DSSTox_FileID>
734_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H29N5O2

>  <STRUCTURE_MolecularWeight>
359.4659

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Loxtidine

>  <TestSubstance_CASRN>
76956-02-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{1-methyl-5-[(3-{[3-(piperidin-1-ylmethyl)phenyl]oxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol

>  <STRUCTURE_SMILES>
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2

>  <STRUCTURE_Parent_SMILES>
Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2

>  <STRUCTURE_InChI>
InChI=1/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/f/h20H

>  <STRUCTURE_InChIKey>
VTLNPNNUIJHJQB-UYBDAZJACS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE941;GSE942

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE942

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55939

>  <DSSTox_Generic_SID>
40493

>  <DSSTox_FileID>
735_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Heregulin (HRG)

>  <TestSubstance_CASRN>
155646-83-6

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6462;GSE6521

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6521

$$$$

 25 28  0  0  1  0  0  0  0  0999 V2000
    6.9329   -1.7130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0538   -1.6682    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 12  1  0  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  6  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  1  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 19  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55940

>  <DSSTox_CID>
20938

>  <DSSTox_Generic_SID>
40938

>  <DSSTox_FileID>
736_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H26O3

>  <STRUCTURE_MolecularWeight>
302.4079

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-methoxyestradiol

>  <TestSubstance_CASRN>
362-07-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol

>  <STRUCTURE_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=CC(O)=C(OC)C=C1[C@]([H])2CC3

>  <STRUCTURE_Parent_SMILES>
O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=CC(O)=C(OC)C=C1[C@]([H])2CC3

>  <STRUCTURE_InChI>
InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQBL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE5665

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5665

$$$$

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.1361   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8589   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1311   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5197   -1.3150    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>
55941

>  <DSSTox_CID>
11865

>  <DSSTox_Generic_SID>
31865

>  <DSSTox_FileID>
737_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8HF15O2

>  <STRUCTURE_MolecularWeight>
414.0684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Perfluoroctanoic acid (PFOA)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7837;GSE9786

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9786

$$$$

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9715    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    4.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    5.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    5.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    2.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    6.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    5.7193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6906    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2035    7.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616    6.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  2  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  1  0  0  0  0
 22  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  6  0  0  0
 19 10  1  0  0  0  0
 15 11  2  0  0  0  0
 23 11  1  0  0  0  0
 13 12  2  0  0  0  0
 24 13  1  0  0  0  0
 16 14  1  0  0  0  0
 20 16  2  0  0  0  0
 25 16  1  0  0  0  0
 19 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55942

>  <DSSTox_CID>
4845

>  <DSSTox_Generic_SID>
24845

>  <DSSTox_FileID>
738_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H25NO6

>  <STRUCTURE_MolecularWeight>
399.437

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
colchicine

>  <TestSubstance_CASRN>
64-86-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide

>  <STRUCTURE_SMILES>
O=C1C=C([C@H]3NC(C)=O)C(C2=C(CC3)C=C(OC)C(OC)=C2OC)=CC=C1OC

>  <STRUCTURE_Parent_SMILES>
O=C1C=C([C@H]3NC(C)=O)C(C2=C(CC3)C=C(OC)C(OC)=C2OC)=CC=C1OC

>  <STRUCTURE_InChI>
InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/f/h23H

>  <STRUCTURE_InChIKey>
IAKHMKGGTNLKSZ-IKNPWOKSDD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4090

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4090

$$$$

 27 29  0  0  1  0  0  0  0  0999 V2000
    2.4879   -3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6484   -5.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9599   -2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6484   -6.6376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7995   -8.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55943

>  <DSSTox_CID>
17168

>  <DSSTox_Generic_SID>
37168

>  <DSSTox_FileID>
739_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H16F6N2O

>  <STRUCTURE_MolecularWeight>
378.3122

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Mefloquine

>  <TestSubstance_CASRN>
53230-10-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol

>  <STRUCTURE_SMILES>
FC(F)(F)C1=CC=CC(C([C@H](O)[C@]3([H])NCCCC3)=C2)=C1N=C2C(F)(F)F

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C1=CC=CC(C([C@H](O)[C@]3([H])NCCCC3)=C2)=C1N=C2C(F)(F)F

>  <STRUCTURE_InChI>
InChI=1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1

>  <STRUCTURE_InChIKey>
XEEQGYMUWCZPDN-DOMZBBRYBA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE39

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE39

$$$$

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M  END
>  <DSSTox_RID>
55944

>  <DSSTox_CID>
21082

>  <DSSTox_Generic_SID>
41082

>  <DSSTox_FileID>
740_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H9NO4

>  <STRUCTURE_MolecularWeight>
147.1293

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-methyl-D-aspartate (NMDA)

>  <TestSubstance_CASRN>
6384-92-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-D-aspartic acid

>  <STRUCTURE_SMILES>
O=C(O)[C@H](NC)CC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](NC)CC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H

>  <STRUCTURE_InChIKey>
HOKKHZGPKSLGJE-VCKMXKKJDP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2572

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2572

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55945

>  <DSSTox_Generic_SID>
40856

>  <DSSTox_FileID>
741_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
glycated albumin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4839

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4839

$$$$

  7  5  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55946

>  <DSSTox_CID>
1428

>  <DSSTox_Generic_SID>
21428

>  <DSSTox_FileID>
742_GEOGSE_v1a

>  <STRUCTURE_Formula>
O5SV

>  <STRUCTURE_MolecularWeight>
163.0035

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
VOSO4

>  <TestSubstance_CASRN>
27774-13-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
oxovanadium(2+) sulfate

>  <STRUCTURE_SMILES>
O=S(=O)([O-])[O-].[V+2]=O

>  <STRUCTURE_InChI>
InChI=1/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2/fO4S.O.V/q-2;;m/rH2O4S.OV/c1-5(2,3)4;1-2/h(H2,1,2,3,4);/q;+2/p-2/fO4S.OV/q-2;m

>  <STRUCTURE_InChIKey>
UUUGYDOQQLOJQA-SGNGONNVCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2111;GSE3068

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3068

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55947

>  <DSSTox_CID>
1731

>  <DSSTox_Generic_SID>
21731

>  <DSSTox_FileID>
743_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH4O

>  <STRUCTURE_MolecularWeight>
32.0419

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methanol

>  <TestSubstance_CASRN>
67-56-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methanol

>  <STRUCTURE_SMILES>
CO

>  <STRUCTURE_Parent_SMILES>
CO

>  <STRUCTURE_InChI>
InChI=1/CH4O/c1-2/h2H,1H3

>  <STRUCTURE_InChIKey>
OKKJLVBELUTLKV-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9229

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9229

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
55948

>  <DSSTox_CID>
1628

>  <DSSTox_Generic_SID>
21628

>  <DSSTox_FileID>
744_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H4O2

>  <STRUCTURE_MolecularWeight>
72.0627

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methyl glyoxal

>  <TestSubstance_CASRN>
78-98-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-oxopropanal

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

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

>  <STRUCTURE_InChI>
InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3

>  <STRUCTURE_InChIKey>
AIJULSRZWUXGPQ-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3837

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3837

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55949

>  <DSSTox_CID>
833

>  <DSSTox_Generic_SID>
20833

>  <DSSTox_FileID>
745_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H12O

>  <STRUCTURE_MolecularWeight>
88.1482

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methyl-tert-butyl ether

>  <TestSubstance_CASRN>
1634-04-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,1-dimethylethyl methyl ether

>  <STRUCTURE_SMILES>
CC(OC)(C)C

>  <STRUCTURE_Parent_SMILES>
CC(OC)(C)C

>  <STRUCTURE_InChI>
InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3

>  <STRUCTURE_InChIKey>
BZLVMXJERCGZMT-UHFFFAOYAA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9381

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9381

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55950

>  <DSSTox_CID>
20273

>  <DSSTox_Generic_SID>
40273

>  <DSSTox_FileID>
746_GEOGSE_v1a

>  <STRUCTURE_Formula>
Al

>  <STRUCTURE_MolecularWeight>
26.9815

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aluminum

>  <TestSubstance_CASRN>
7429-90-5

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
aluminum

>  <STRUCTURE_SMILES>
[Al]

>  <STRUCTURE_InChI>
InChI=1/Al.3H/rAlH3/h1H3

>  <STRUCTURE_InChIKey>
AZDRQVAHHNSJOQ-FSBNLZEDAV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7334

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7334

$$$$

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M  END
>  <DSSTox_RID>
55951

>  <DSSTox_CID>
5680

>  <DSSTox_Generic_SID>
25680

>  <DSSTox_FileID>
747_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H22O4

>  <STRUCTURE_MolecularWeight>
278.3435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
mono-(2-ethyl)hexyl phthalate (MEHP)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4514

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4514

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    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
M  END
>  <DSSTox_RID>
55952

>  <DSSTox_CID>
1098

>  <DSSTox_Generic_SID>
21098

>  <DSSTox_FileID>
748_GEOGSE_v1a

>  <STRUCTURE_Formula>
O3

>  <STRUCTURE_MolecularWeight>
47.9982

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
O3(Ozone)

>  <TestSubstance_CASRN>
10028-15-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
trioxid-2-en-2-ium-1-ide

>  <STRUCTURE_SMILES>
O=[O+1][O-1]

>  <STRUCTURE_InChI>
InChI=1/O3/c1-3-2

>  <STRUCTURE_InChIKey>
CBENFWSGALASAD-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11157;GSE11157

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11157;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11157

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5011   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -1.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -1.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -0.0186    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55953

>  <DSSTox_CID>
20975

>  <DSSTox_Generic_SID>
40975

>  <DSSTox_FileID>
749_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H9NO2

>  <STRUCTURE_MolecularWeight>
103.1198

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
beta-aminobutyric acid (BABA)

>  <TestSubstance_CASRN>
541-48-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
mixture of (3R,S)- isomers; structure shown without stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-aminobutanoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
OQEBBZSWEGYTPG-BRMMOCHJCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9515

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9515

$$$$

 13 14  0  0  0  0  0  0  0  0999 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>
55954

>  <DSSTox_CID>
1151

>  <DSSTox_Generic_SID>
21151

>  <DSSTox_FileID>
750_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H10O

>  <STRUCTURE_MolecularWeight>
170.2072

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ortho-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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10604;GSE10605

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10605

$$$$

 17 18  0  0  0  0  0  0  0  0999 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>
55955

>  <DSSTox_CID>
12498

>  <DSSTox_Generic_SID>
32498

>  <DSSTox_FileID>
751_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8861;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 11 11  0  0  1  0  0  0  0  0999 V2000
    5.7582    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9125   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9977    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
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  1  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55956

>  <DSSTox_CID>
17128

>  <DSSTox_Generic_SID>
37128

>  <DSSTox_FileID>
752_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H15N

>  <STRUCTURE_MolecularWeight>
149.2328

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methamphetamine (METH)

>  <TestSubstance_CASRN>
537-46-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-N-methyl-1-phenylpropan-2-amine

>  <STRUCTURE_SMILES>
CN[C@@H](C)CC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
CN[C@@H](C)CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

>  <STRUCTURE_InChIKey>
MYWUZJCMWCOHBA-VIFPVBQEBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8030;GSE1711;GSE12387

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1711;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12387

$$$$

 32 34  0  0  0  0  0  0  0  0999 V2000
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    4.8516    5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    7.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    5.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6723    3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4998    5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998    6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1998    6.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55957

>  <DSSTox_CID>
21067

>  <DSSTox_Generic_SID>
41067

>  <DSSTox_FileID>
753_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H34ClNO2S

>  <STRUCTURE_MolecularWeight>
472.0824

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MK886

>  <TestSubstance_CASRN>
118414-82-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

>  <STRUCTURE_SMILES>
OC(C(C)(C)CC2=C(SC(C)(C)C)C1=CC(C(C)C)=CC=C1N2CC3=CC=C(Cl)C=C3)=O

>  <STRUCTURE_Parent_SMILES>
OC(C(C)(C)CC2=C(SC(C)(C)C)C1=CC(C(C)C)=CC=C1N2CC3=CC=C(Cl)C=C3)=O

>  <STRUCTURE_InChI>
InChI=1/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/f/h30H

>  <STRUCTURE_InChIKey>
QAOAOVKBIIKRNL-SREBMQDQCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3202

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3202

$$$$

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M  END
>  <DSSTox_RID>
55958

>  <DSSTox_CID>
2964

>  <DSSTox_Generic_SID>
22964

>  <DSSTox_FileID>
754_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H25N5O5

>  <STRUCTURE_MolecularWeight>
451.4751

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Doxazosin

>  <TestSubstance_CASRN>
74191-85-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-bis(methyloxy)quinazolin-4-amine

>  <STRUCTURE_SMILES>
C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N

>  <STRUCTURE_Parent_SMILES>
C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N

>  <STRUCTURE_InChI>
InChI=1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2

>  <STRUCTURE_InChIKey>
RUZYUOTYCVRMRZ-PECIQRARCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4010

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4010

$$$$

 12 11  0  0  1  0  0  0  0  0999 V2000
    2.6595   -2.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9918   -3.4539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55959

>  <DSSTox_CID>
3588

>  <DSSTox_Generic_SID>
23588

>  <DSSTox_FileID>
755_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H14O6

>  <STRUCTURE_MolecularWeight>
182.1718

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Solbitol

>  <TestSubstance_CASRN>
50-70-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
D-glucitol

>  <STRUCTURE_SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <STRUCTURE_Parent_SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <STRUCTURE_InChI>
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <STRUCTURE_InChIKey>
FBPFZTCFMRRESA-JGWLITMVBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7228

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7228

$$$$

  9  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55960

>  <DSSTox_CID>
18770

>  <DSSTox_Generic_SID>
38770

>  <DSSTox_FileID>
756_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6O4Zn

>  <STRUCTURE_MolecularWeight>
183.497

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zinc acetate

>  <TestSubstance_CASRN>
557-34-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [64-19-7]

>  <STRUCTURE_ChemicalName_IUPAC>
zinc diacetate

>  <STRUCTURE_SMILES>
O=C(C)[O-].O=C(C)[O-].[Zn+2]

>  <STRUCTURE_Parent_SMILES>
O=C(C)O

>  <STRUCTURE_InChI>
InChI=1/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Zn/q2*-1;m

>  <STRUCTURE_InChIKey>
DJWUNCQRNNEAKC-QYGFRBSQCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2964;GSE6960

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6960

$$$$

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M  END
>  <DSSTox_RID>
55961

>  <DSSTox_CID>
12478

>  <DSSTox_Generic_SID>
32478

>  <DSSTox_FileID>
757_GEOGSE_v1a

>  <STRUCTURE_Formula>
C41H65NO10

>  <STRUCTURE_MolecularWeight>
731.9555

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Spinosad

>  <TestSubstance_CASRN>
168316-95-8

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of spinosyn A [131929-60-7] and spinosyn D [131929-63-0]; structure shown spinosyn A; stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3aS,5aR,5bS,9S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside

>  <STRUCTURE_SMILES>
O=C4O[C@@H](CC)CCCC(O[C@]6([H])O[C@H](C)[C@@H](N(C)C)CC6)[C@@H](C)C(C3=C[C@@]2([H])[C@]1([H])C[C@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](C)O5)C[C@]([H])1C=C[C@]([H])2[C@@]([H])3C4)=O

>  <STRUCTURE_Parent_SMILES>
O=C4O[C@@H](CC)CCCC(O[C@]6([H])O[C@H](C)[C@@H](N(C)C)CC6)[C@@H](C)C(C3=C[C@@]2([H])[C@]1([H])C[C@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](C)O5)C[C@]([H])1C=C[C@]([H])2[C@@]([H])3C4)=O

>  <STRUCTURE_InChI>
InChI=1/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34?,36+,38+,39-,40-,41+/m1/s1

>  <STRUCTURE_InChIKey>
SRJQTHAZUNRMPR-SFGMUSMWBA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

$$$$

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M  END
>  <DSSTox_RID>
55962

>  <DSSTox_CID>
407

>  <DSSTox_Generic_SID>
20407

>  <DSSTox_FileID>
758_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713;GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

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 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <DSSTox_RID>
55963

>  <DSSTox_CID>
21080

>  <DSSTox_Generic_SID>
41080

>  <DSSTox_FileID>
759_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H15ClN4O2

>  <STRUCTURE_MolecularWeight>
270.7154

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nitenpyram

>  <TestSubstance_CASRN>
150824-47-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine

>  <STRUCTURE_SMILES>
[O-][N+](/C=C(NC)/N(CC)CC1=CC=C(Cl)N=C1)=O

>  <STRUCTURE_Parent_SMILES>
[O-][N+](/C=C(NC)/N(CC)CC1=CC=C(Cl)N=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+

>  <STRUCTURE_InChIKey>
CFRPSFYHXJZSBI-DHZHZOJOBD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

$$$$

 32 33  0  0  0  0  0  0  0  0999 V2000
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    3.4187   -0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55964

>  <DSSTox_CID>
14357

>  <DSSTox_Generic_SID>
34357

>  <DSSTox_FileID>
760_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H8Cl2F8N2O3

>  <STRUCTURE_MolecularWeight>
511.1502

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lufenuron

>  <TestSubstance_CASRN>
103055-07-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide

>  <STRUCTURE_SMILES>
O=C(NC(NC2=C(Cl)C=C(OC(F)(F)C(F)C(F)(F)F)C(Cl)=C2)=O)C1=C(F)C=CC=C1F

>  <STRUCTURE_Parent_SMILES>
O=C(NC(NC2=C(Cl)C=C(OC(F)(F)C(F)C(F)(F)F)C(Cl)=C2)=O)C1=C(F)C=CC=C1F

>  <STRUCTURE_InChI>
InChI=1/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/f/h28-29H

>  <STRUCTURE_InChIKey>
PWPJGUXAGUPAHP-LKHHGCNMCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

$$$$

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    5.7924   -3.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2631   -3.2970    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
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  3  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
 13 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55965

>  <DSSTox_CID>
21013

>  <DSSTox_Generic_SID>
41013

>  <DSSTox_FileID>
761_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H10N6

>  <STRUCTURE_MolecularWeight>
190.2052

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicyclanil

>  <TestSubstance_CASRN>
112636-83-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile

>  <STRUCTURE_SMILES>
N#CC1=C(N)N=C(NC2CC2)N=C1N

>  <STRUCTURE_Parent_SMILES>
N#CC1=C(N)N=C(NC2CC2)N=C1N

>  <STRUCTURE_InChI>
InChI=1/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)/f/h12H,10-11H2

>  <STRUCTURE_InChIKey>
PKTIFYGCWCQRSX-KLCQEFOLCB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

$$$$

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55966

>  <DSSTox_CID>
232

>  <DSSTox_Generic_SID>
20232

>  <DSSTox_FileID>
762_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H10N4O2

>  <STRUCTURE_MolecularWeight>
194.1906

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Caffeine

>  <TestSubstance_CASRN>
58-08-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

>  <STRUCTURE_SMILES>
O=C1C2=C(N=CN2C)N(C(=O)N1C)C

>  <STRUCTURE_Parent_SMILES>
O=C1C2=C(N=CN2C)N(C(=O)N1C)C

>  <STRUCTURE_InChI>
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

>  <STRUCTURE_InChIKey>
RYYVLZVUVIJVGH-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5713;GSE4049

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049

$$$$

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.1028   -2.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1028   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113   -2.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570   -4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113   -3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
55967

>  <DSSTox_CID>
21113

>  <DSSTox_Generic_SID>
41113

>  <DSSTox_FileID>
763_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H27N7O

>  <STRUCTURE_MolecularWeight>
393.4854

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Reversine

>  <TestSubstance_CASRN>
656820-32-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N6-cyclohexyl-N2-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

>  <STRUCTURE_SMILES>
C1(N=C(NC4=CC=C(N5CCOCC5)C=C4)N=C2NC3CCCCC3)=C2N=CN1

>  <STRUCTURE_Parent_SMILES>
C1(N=C(NC4=CC=C(N5CCOCC5)C=C4)N=C2NC3CCCCC3)=C2N=CN1

>  <STRUCTURE_InChI>
InChI=1/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h23-25H

>  <STRUCTURE_InChIKey>
ZFLJHSQHILSNCM-ORKIEBPJCD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9754

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9754

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55968

>  <DSSTox_Generic_SID>
40885

>  <DSSTox_FileID>
764_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Myocilin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE1835

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1835

$$$$

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55969

>  <DSSTox_CID>
215

>  <DSSTox_Generic_SID>
20215

>  <DSSTox_FileID>
765_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H16O2

>  <STRUCTURE_MolecularWeight>
180.2435

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
representative component in mixture

>  <TestSubstance_ChemicalName>
Butylated hydroxyanisole (BHA)

>  <TestSubstance_CASRN>
25013-16-5

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of 2- and 3-tert-butyl-4-methoxyphenol; structure shown 2-

>  <STRUCTURE_ChemicalName_IUPAC>
2-(1,1-dimethylethyl)-4-(methyloxy)phenol

>  <STRUCTURE_SMILES>
OC1=CC=C(C=C1C(C)(C)C)OC

>  <STRUCTURE_Parent_SMILES>
OC1=CC=C(C=C1C(C)(C)C)OC

>  <STRUCTURE_InChI>
InChI=1/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <STRUCTURE_InChIKey>
MRBKEAMVRSLQPH-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2776

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2776

$$$$

 33 36  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55970

>  <DSSTox_CID>
567

>  <DSSTox_Generic_SID>
29889

>  <DSSTox_FileID>
766_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H18O11

>  <STRUCTURE_MolecularWeight>
458.3717

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
epigallocatechin 3-gallate (EGCG)

>  <TestSubstance_CASRN>
989-51-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

>  <STRUCTURE_SMILES>
OC1=CC(O)=C(C[C@H]([C@@H]([C@]3=CC(O)=C(O)C(O)=C3)O2)OC(C4=CC(O)=C(O)C(O)=C4)=O)C2=C1

>  <STRUCTURE_Parent_SMILES>
OC1=CC(O)=C(C[C@H]([C@@H]([C@]3=CC(O)=C(O)C(O)=C3)O2)OC(C4=CC(O)=C(O)C(O)=C4)=O)C2=C1

>  <STRUCTURE_InChI>
InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <STRUCTURE_InChIKey>
WMBWREPUVVBILR-WIYYLYMNBM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4140

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4140

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  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
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55971

>  <DSSTox_CID>
1541

>  <DSSTox_Generic_SID>
21541

>  <DSSTox_FileID>
767_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH3Cl

>  <STRUCTURE_MolecularWeight>
50.4875

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Chloromethane

>  <TestSubstance_CASRN>
74-87-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
chloromethane

>  <STRUCTURE_SMILES>
ClC

>  <STRUCTURE_Parent_SMILES>
ClC

>  <STRUCTURE_InChI>
InChI=1/CH3Cl/c1-2/h1H3

>  <STRUCTURE_InChIKey>
NEHMKBQYUWJMIP-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE6594

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6594

$$$$

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55972

>  <DSSTox_CID>
1431

>  <DSSTox_Generic_SID>
21431

>  <DSSTox_FileID>
768_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H6O2

>  <STRUCTURE_MolecularWeight>
86.0892

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vinyl acetate

>  <TestSubstance_CASRN>
108-05-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
vinyl acetate

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

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

>  <STRUCTURE_InChI>
InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

>  <STRUCTURE_InChIKey>
XTXRWKRVRITETP-UHFFFAOYAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5019

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5019

$$$$

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.9250    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.1473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
55973

>  <DSSTox_CID>
4149

>  <DSSTox_Generic_SID>
24149

>  <DSSTox_FileID>
769_GEOGSE_v1a

>  <STRUCTURE_Formula>
H2S

>  <STRUCTURE_MolecularWeight>
34.0809

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
hydrogen sulfide

>  <TestSubstance_CASRN>
7783-06-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hydrogen sulfide

>  <STRUCTURE_SMILES>
S

>  <STRUCTURE_InChI>
InChI=1/H2S/h1H2

>  <STRUCTURE_InChIKey>
RWSOTUBLDIXVET-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5019;GSE5349

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5019;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5349

$$$$

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M  END
>  <DSSTox_RID>
55974

>  <DSSTox_CID>
21083

>  <DSSTox_Generic_SID>
41083

>  <DSSTox_FileID>
770_GEOGSE_v1a

>  <STRUCTURE_Formula>
C31H36N2O11

>  <STRUCTURE_MolecularWeight>
612.6243

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Novobiocin

>  <TestSubstance_CASRN>
303-81-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-({[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}amino)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate

>  <STRUCTURE_SMILES>
O=C2C(NC(C4=CC=C(O)C(C/C=C(C)/C)=C4)=O)=C(O)C1=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C1O2

>  <STRUCTURE_Parent_SMILES>
O=C2C(NC(C4=CC=C(O)C(C/C=C(C)/C)=C4)=O)=C(O)C1=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C1O2

>  <STRUCTURE_InChI>
InChI=1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1/f/h33H,32H2

>  <STRUCTURE_InChIKey>
YJQPYGGHQPGBLI-QAVRQHGKDJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4378;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4378;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55975

>  <DSSTox_Generic_SID>
37070

>  <DSSTox_FileID>
771_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Oncostatin M

>  <TestSubstance_CASRN>
106956-32-5

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
human protein

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4661

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4661

$$$$

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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  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 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
55976

>  <DSSTox_CID>
20404

>  <DSSTox_Generic_SID>
40404

>  <DSSTox_FileID>
772_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H28O2

>  <STRUCTURE_MolecularWeight>
300.4351

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
9-cis retinoic acid

>  <TestSubstance_CASRN>
5300-03-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(9cis)-retinoic acid

>  <STRUCTURE_SMILES>
OC(/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O

>  <STRUCTURE_Parent_SMILES>
OC(/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O

>  <STRUCTURE_InChI>
InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+/f/h21H

>  <STRUCTURE_InChIKey>
SHGAZHPCJJPHSC-HMSKTFJBDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3952;GSE5184

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5184

$$$$

 29 30  0  0  0  0  0  0  0  0999 V2000
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   13.8169   -2.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9776   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1566   -2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9776   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2620   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2620   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4226    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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
55977

>  <DSSTox_CID>
12005

>  <DSSTox_Generic_SID>
32005

>  <DSSTox_FileID>
773_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H33NO2

>  <STRUCTURE_MolecularWeight>
391.5457

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-hydroxyphenylretinamide

>  <TestSubstance_CASRN>
65646-68-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
15-[(4-hydroxyphenyl)amino]retinal

>  <STRUCTURE_SMILES>
O=C(NC2=CC=C(O)C=C2)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C

>  <STRUCTURE_Parent_SMILES>
O=C(NC2=CC=C(O)C=C2)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C

>  <STRUCTURE_InChI>
InChI=1/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+/f/h27H

>  <STRUCTURE_InChIKey>
AKJHMTWEGVYYSE-IBJYNHCSDK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3952

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.6655   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -2.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -4.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -3.4577    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
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
55978

>  <DSSTox_CID>
5814

>  <DSSTox_Generic_SID>
25814

>  <DSSTox_FileID>
774_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H4N2O4

>  <STRUCTURE_MolecularWeight>
156.0963

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Orotic Acid

>  <TestSubstance_CASRN>
65-86-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,6-dihydroxypyrimidine-4-carboxylic acid

>  <STRUCTURE_SMILES>
C(=O)(O)c1cc(O)nc(O)n1

>  <STRUCTURE_Parent_SMILES>
C(=O)(O)c1cc(O)nc(O)n1

>  <STRUCTURE_InChI>
InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h8-9,11H

>  <STRUCTURE_InChIKey>
PXQPEWDEAKTCGB-NMEJLEAACS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE665

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE665

$$$$

 11  0  0  0  0  0  0  0  0  0999 V2000
    2.2664    0.0000    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    1.4847    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3733    0.0315    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0420    0.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    0.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    1.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.5686    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    1.5057    1.5686    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3943    1.6001    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55979

>  <DSSTox_CID>
20183

>  <DSSTox_Generic_SID>
40183

>  <DSSTox_FileID>
775_GEOGSE_v1a

>  <STRUCTURE_Formula>
H10Cd2Cl4O5

>  <STRUCTURE_MolecularWeight>
456.7104

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cadmium chloride hydrate 2:5

>  <TestSubstance_CASRN>
7790-78-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Cadmium chloride pentahydrate

>  <STRUCTURE_SMILES>
[Cd+2].[Cl-].[Cl-].O.O.O.O.O.[Cd+2].[Cl-].[Cl-]

>  <STRUCTURE_InChI>
InChI=1/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4/f2Cd.4Cl.5H2O/h;;4*1h;;;;;/q2m;4*-1;;;;;

>  <STRUCTURE_InChIKey>
DZVRGWYMCGLNKJ-SMOATXNFCA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8865

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3307    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55980

>  <DSSTox_CID>
1319

>  <DSSTox_Generic_SID>
21319

>  <DSSTox_FileID>
776_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2Cl4

>  <STRUCTURE_MolecularWeight>
165.8334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tetrachloroethylene (TCE)

>  <TestSubstance_CASRN>
127-18-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
tetrachloroethene

>  <STRUCTURE_SMILES>
ClC(=C(Cl)Cl)Cl

>  <STRUCTURE_Parent_SMILES>
ClC(=C(Cl)Cl)Cl

>  <STRUCTURE_InChI>
InChI=1/C2Cl4/c3-1(4)2(5)6

>  <STRUCTURE_InChIKey>
CYTYCFOTNPOANT-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8865;GSE9192

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9192

$$$$

 23 28  0  0  1  0  0  0  0  0999 V2000
    4.6016   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931   -4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7519   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -4.6384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1504   -3.9665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1596   -2.6413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -1.9787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -5.9636    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
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  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
  7  8  1  0  0  0  0
  7 12  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
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 20  1  0  0  0  0
 19 23  1  6  0  0  0
 20 23  1  6  0  0  0
M  END
>  <DSSTox_RID>
55981

>  <DSSTox_CID>
20967

>  <DSSTox_Generic_SID>
40967

>  <DSSTox_FileID>
777_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H14O3

>  <STRUCTURE_MolecularWeight>
302.3234

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
anti benzo(a)pyrene-trans-7,8-dihydrodiol-9,10-epoxide

>  <TestSubstance_CASRN>
63323-31-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(7R,8S,8aS,9aR)-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

>  <STRUCTURE_SMILES>
O[C@H]([C@H]6[C@@H]5O6)[C@H](O)C1=C5C(C=CC3=C2C(C=C4)=CC=C3)=C2C4=C1

>  <STRUCTURE_Parent_SMILES>
O[C@H]([C@H]6[C@@H]5O6)[C@H](O)C1=C5C(C=CC3=C2C(C=C4)=CC=C3)=C2C4=C1

>  <STRUCTURE_InChI>
InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19-,20+/m1/s1

>  <STRUCTURE_InChIKey>
DQEPMTIXHXSFOR-WCIQWLHIBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9547

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9547

$$$$

 12 12  0  0  1  0  0  0  0  0999 V2000
    3.5286   -1.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
55982

>  <DSSTox_CID>
106

>  <DSSTox_Generic_SID>
41173

>  <DSSTox_FileID>
778_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H8O6

>  <STRUCTURE_MolecularWeight>
176.1241

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ascorbic acid (Asc)

>  <TestSubstance_CASRN>
50-81-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tests were run at pH 5.5

>  <STRUCTURE_ChemicalName_IUPAC>
L-ascorbic acid

>  <STRUCTURE_SMILES>
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO

>  <STRUCTURE_Parent_SMILES>
OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO

>  <STRUCTURE_InChI>
InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <STRUCTURE_InChIKey>
CIWBSHSKHKDKBQ-JLAZNSOCBT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1197;GSE1214;GSE1215;GSE1216

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1197;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1214;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1215;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1216

$$$$

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   13.7522   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55983

>  <DSSTox_CID>
20945

>  <DSSTox_Generic_SID>
40945

>  <DSSTox_FileID>
779_GEOGSE_v1a

>  <STRUCTURE_Formula>
C56H87NO16

>  <STRUCTURE_MolecularWeight>
1030.2871

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
42-(3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate)rapamycin (CCI-779; Temsirolimus)

>  <TestSubstance_CASRN>
162635-04-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

>  <STRUCTURE_SMILES>
O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OC(C(CO)(CO)C)=O)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OC(C(CO)(CO)C)=O)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1

>  <STRUCTURE_InChIKey>
CBPNZQVSJQDFBE-FUXHJELOBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1982

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1982

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
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    6.6480   -2.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
55984

>  <DSSTox_CID>
2162

>  <DSSTox_Generic_SID>
22162

>  <DSSTox_FileID>
780_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1200;GSE1199

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1199

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55985

>  <DSSTox_CID>
21029

>  <DSSTox_Generic_SID>
41029

>  <DSSTox_FileID>
781_GEOGSE_v1a

>  <STRUCTURE_Formula>
Fe

>  <STRUCTURE_MolecularWeight>
55.8434

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Fe+3

>  <TestSubstance_CASRN>
20074-52-6

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
iron(3+)

>  <STRUCTURE_SMILES>
[Fe+3]

>  <STRUCTURE_InChI>
InChI=1/Fe/q+3

>  <STRUCTURE_InChIKey>
VTLYFUHAOXGGBS-UHFFFAOYAK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1205

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1205

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1640   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -2.0006    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
M  END
>  <DSSTox_RID>
55986

>  <DSSTox_CID>
4260

>  <DSSTox_Generic_SID>
24260

>  <DSSTox_FileID>
782_GEOGSE_v1a

>  <STRUCTURE_Formula>
CCl2O

>  <STRUCTURE_MolecularWeight>
98.9161

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbonyl Chloride (Phosgene)

>  <TestSubstance_CASRN>
75-44-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
carbonyl dichloride

>  <STRUCTURE_SMILES>
ClC(Cl)=O

>  <STRUCTURE_Parent_SMILES>
ClC(Cl)=O

>  <STRUCTURE_InChI>
InChI=1/CCl2O/c2-1(3)4

>  <STRUCTURE_InChIKey>
YGYAWVDWMABLBF-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2565

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2565

$$$$

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3036   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.6600    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
    0.0000   -0.6650    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   -0.6650    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
M  END
>  <DSSTox_RID>
55987

>  <DSSTox_CID>
135

>  <DSSTox_Generic_SID>
39242

>  <DSSTox_FileID>
783_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6

>  <STRUCTURE_MolecularWeight>
78.1118

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzene

>  <TestSubstance_CASRN>
71-43-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzene

>  <STRUCTURE_SMILES>
C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H

>  <STRUCTURE_InChIKey>
UHOVQNZJYSORNB-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10507;GSE6116;GSE12353

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353

$$$$

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    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
    3.9916   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -2.3032    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55988

>  <DSSTox_CID>
1360

>  <DSSTox_Generic_SID>
21360

>  <DSSTox_FileID>
784_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H8

>  <STRUCTURE_MolecularWeight>
92.1384

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Toluene

>  <TestSubstance_CASRN>
108-88-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
toluene

>  <STRUCTURE_SMILES>
CC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

>  <STRUCTURE_InChIKey>
YXFVVABEGXRONW-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10507;GSE12353

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353

$$$$

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3595   -3.1260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3595   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -2.3445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -1.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -7.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -7.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1156   -6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -7.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150   -6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5722   -7.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5722   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7144   -6.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7144   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8716   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289   -5.0948    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  1  0  0  0  0
  3  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  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55989

>  <DSSTox_CID>
17129

>  <DSSTox_Generic_SID>
37129

>  <DSSTox_FileID>
785_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H20N2O3S

>  <STRUCTURE_MolecularWeight>
356.4387

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pioglitazone

>  <TestSubstance_CASRN>
111025-46-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C(N2)C(SC2=O)CC1=CC=C(OCCC3=NC=C(CC)C=C3)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N2)C(SC2=O)CC1=CC=C(OCCC3=NC=C(CC)C=C3)C=C1

>  <STRUCTURE_InChI>
InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/f/h21H

>  <STRUCTURE_InChIKey>
HYAFETHFCAUJAY-PKSOQXRJCR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1458;GSE2486;GSE8806

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8806

$$$$

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.1480   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -3.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -3.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2196   -4.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -4.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2351   -3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8566   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588   -3.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0155   -4.2149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3519   -4.1121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8488   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1338   -5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379   -6.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6899   -5.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4563   -5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940   -4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0918   -4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -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  2  0  0  0  0
  1  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  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
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 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
55990

>  <DSSTox_CID>
3719

>  <DSSTox_Generic_SID>
23719

>  <DSSTox_FileID>
786_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H27NO5S

>  <STRUCTURE_MolecularWeight>
441.5399

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Troglitazone

>  <TestSubstance_CASRN>
97322-87-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-[(4-{[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methyl]oxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4

>  <STRUCTURE_Parent_SMILES>
C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4

>  <STRUCTURE_InChI>
InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/f/h25H

>  <STRUCTURE_InChIKey>
GXPHKUHSUJUWKP-LNNLXFCOCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1458;GSE1302

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1302

$$$$

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55991

>  <DSSTox_CID>
1166

>  <DSSTox_Generic_SID>
21166

>  <DSSTox_FileID>
787_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6144

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6144

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55992

>  <DSSTox_Generic_SID>
40903

>  <DSSTox_FileID>
788_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
PPARalpha

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5100

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5100

$$$$

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55993

>  <DSSTox_CID>
3636

>  <DSSTox_Generic_SID>
23636

>  <DSSTox_FileID>
789_GEOGSE_v1a

>  <STRUCTURE_Formula>
C33H30N4O2

>  <STRUCTURE_MolecularWeight>
514.6169

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Telmisartan

>  <TestSubstance_CASRN>
144701-48-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid

>  <STRUCTURE_SMILES>
C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C

>  <STRUCTURE_Parent_SMILES>
C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C

>  <STRUCTURE_InChI>
InChI=1/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/f/h38H

>  <STRUCTURE_InChIKey>
RMMXLENWKUUMAY-GLAYEKRECL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2486

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486

$$$$

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55994

>  <DSSTox_CID>
3169

>  <DSSTox_Generic_SID>
23169

>  <DSSTox_FileID>
790_GEOGSE_v1a

>  <STRUCTURE_Formula>
C25H28N6O

>  <STRUCTURE_MolecularWeight>
428.5294

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Irbesartan

>  <TestSubstance_CASRN>
138402-11-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

>  <STRUCTURE_SMILES>
C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5

>  <STRUCTURE_Parent_SMILES>
C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5

>  <STRUCTURE_InChI>
InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/f/h27H

>  <STRUCTURE_InChIKey>
YOSHYTLCDANDAN-LELJVTLKCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE2486

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486

$$$$

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
55995

>  <DSSTox_CID>
21104

>  <DSSTox_Generic_SID>
41104

>  <DSSTox_FileID>
791_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H9NO2

>  <STRUCTURE_MolecularWeight>
115.1305

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
proline

>  <TestSubstance_CASRN>
609-36-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
proline

>  <STRUCTURE_SMILES>
O=C(O)C1NCCC1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1NCCC1

>  <STRUCTURE_InChI>
InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
ONIBWKKTOPOVIA-QDQILVOLCK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE1208;GSE1209;GSE1211;GSE1212

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1209;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1211;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1212

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55996

>  <DSSTox_Generic_SID>
40872

>  <DSSTox_FileID>
792_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin 17 (IL-17)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10240;GSE11345;GSE11367

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11367

$$$$

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M  END
>  <DSSTox_RID>
55997

>  <DSSTox_CID>
21020

>  <DSSTox_Generic_SID>
41020

>  <DSSTox_FileID>
793_GEOGSE_v1a

>  <STRUCTURE_Formula>
C46H58Cl2N4O18

>  <STRUCTURE_MolecularWeight>
1025.8747

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl H2O C2H6O

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
doxycycline hyclate

>  <TestSubstance_CASRN>
24390-14-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide - ethanol (2:1) dihydrochloride hydrate

>  <STRUCTURE_SMILES>
O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O=C5[C@](C(O)=C([C@@]8([H])[C@@H](C)C7=C6C(O)=CC=C7)C6=O)(O)[C@]([C@H]8O)([H])[C@H](N(C)C)C(O)=C5C(N)=O.OCC.O.Cl.Cl

>  <STRUCTURE_Parent_SMILES>
O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O

>  <STRUCTURE_InChI>
InChI=1/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1/f/h2*23H2;;;;

>  <STRUCTURE_InChIKey>
HALQELOKLVRWRI-PGMRQJLPDK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5249

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5249

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55998

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41103

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>  <STRUCTURE_Shown>
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>  <TestSubstance_ChemicalName>
progerin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10123

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10123

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55999

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40905

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no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
prostaglandin E2 receptor subtype EP2

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10621

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10621

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56000

>  <DSSTox_Generic_SID>
40906

>  <DSSTox_FileID>
796_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
prostaglandin E2 receptor subtype EP4

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10621

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10621

$$$$

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M  END
>  <DSSTox_RID>
56001

>  <DSSTox_CID>
21105

>  <DSSTox_Generic_SID>
41105

>  <DSSTox_FileID>
797_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H30O4

>  <STRUCTURE_MolecularWeight>
334.4498

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
prostaglandin J2 (PGJ2)

>  <TestSubstance_CASRN>
60203-57-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid

>  <STRUCTURE_SMILES>
O=C1C=C[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C1C=C[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC

>  <STRUCTURE_InChI>
InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1/f/h23H

>  <STRUCTURE_InChIKey>
UQOQENZZLBSFKO-GCBZVIIJDC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4329

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4329

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56002

>  <DSSTox_Generic_SID>
40922

>  <DSSTox_FileID>
798_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Trypsin

>  <TestSubstance_CASRN>
9002-07-7

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3686

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3686

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56003

>  <DSSTox_Generic_SID>
40907

>  <DSSTox_FileID>
799_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structuren

>  <TestSubstance_ChemicalName>
Proteinase K

>  <TestSubstance_CASRN>
39450-01-6

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3686;GSE8558

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8558

$$$$

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M  END
>  <DSSTox_RID>
56004

>  <DSSTox_CID>
21092

>  <DSSTox_Generic_SID>
41092

>  <DSSTox_FileID>
800_GEOGSE_v1a

>  <STRUCTURE_Formula>
H6Na3O10V

>  <STRUCTURE_MolecularWeight>
285.9524

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pervanadate (POV)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
trisodium trioxido(oxo)vanadium - hydrogen peroxide (1:3)

>  <STRUCTURE_SMILES>
O=[V]([O-])([O-])[O-].[H]OO[H].[H]OO[H].[H]OO[H].[Na+].[Na+].[Na+]

>  <STRUCTURE_InChI>
InChI=1/3Na.3H2O2.4O.V/c;;;3*1-2;;;;;/h;;;3*1-2H;;;;;/q3*+1;;;;;3*-1;/r3Na.O4V.3H2O2/c;;;1-5(2,3)4;3*1-2/h;;;;3*1-2H/q3*+1;-3;;;

>  <STRUCTURE_InChIKey>
PZYFJWVGRGEWGO-FQIUXRCLAL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE2408

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2408

$$$$

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M  END
>  <DSSTox_RID>
56005

>  <DSSTox_CID>
21131

>  <DSSTox_Generic_SID>
41131

>  <DSSTox_FileID>
801_GEOGSE_v1a

>  <STRUCTURE_Formula>
C28H26N4O3

>  <STRUCTURE_MolecularWeight>
466.531

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Staurosporine

>  <TestSubstance_CASRN>
62996-74-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5R,6S,7S)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

>  <STRUCTURE_SMILES>
O=C1NCC2=C1C5=C4C3=C2C8=C(C=CC=C8)N3[C@]7(C)O[C@@H](C[C@H](NC)[C@@H]7OC)N4C6=C5C=CC=C6

>  <STRUCTURE_Parent_SMILES>
O=C1NCC2=C1C5=C4C3=C2C8=C(C=CC=C8)N3[C@]7(C)O[C@@H](C[C@H](NC)[C@@H]7OC)N4C6=C5C=CC=C6

>  <STRUCTURE_InChI>
InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m0/s1/f/h30H

>  <STRUCTURE_InChIKey>
HKSZLNNOFSGOKW-ZACPTUQYDP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1213;GSE1214;GSE1215;GSE1216

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1213;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1214;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1215;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1216

$$$$

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 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
56006

>  <DSSTox_CID>
21055

>  <DSSTox_Generic_SID>
41055

>  <DSSTox_FileID>
802_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H25N3O3

>  <STRUCTURE_MolecularWeight>
379.4522

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
LAQ-824

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-N-hydroxy-3-[4-({(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide

>  <STRUCTURE_SMILES>
OCCN(CC3=CC=C(/C=C/C(NO)=O)C=C3)CCC1=CNC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
OCCN(CC3=CC=C(/C=C/C(NO)=O)C=C3)CCC1=CNC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+/f/h24H

>  <STRUCTURE_InChIKey>
BWDQBBCUWLSASG-NQOWPFMBDJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3798

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3798

$$$$

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M  END
>  <DSSTox_RID>
56007

>  <DSSTox_CID>
3215

>  <DSSTox_Generic_SID>
23215

>  <DSSTox_FileID>
803_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H34N2O6S

>  <STRUCTURE_MolecularWeight>
406.5374

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
lincomycin

>  <TestSubstance_CASRN>
154-21-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside

>  <STRUCTURE_SMILES>
[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O)O)SC

>  <STRUCTURE_Parent_SMILES>
[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](CN2C)CCC)O)O)O)SC

>  <STRUCTURE_InChI>
InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1/f/h19H

>  <STRUCTURE_InChIKey>
OJMMVQQUTAEWLP-IWZVTJAUDJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5759

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5759

$$$$

 22 23  0  0  0  0  0  0  0  0999 V2000
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 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56008

>  <DSSTox_CID>
21030

>  <DSSTox_Generic_SID>
41030

>  <DSSTox_FileID>
804_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H15ClO4

>  <STRUCTURE_MolecularWeight>
318.7516

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fenofibric acid

>  <TestSubstance_CASRN>
42017-89-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid

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

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O

>  <STRUCTURE_InChI>
InChI=1/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)/f/h20H

>  <STRUCTURE_InChIKey>
MQOBSOSZFYZQOK-UYBDAZJACN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2699

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56009

>  <DSSTox_CID>
20757

>  <DSSTox_Generic_SID>
40757

>  <DSSTox_FileID>
805_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H23NO3S

>  <STRUCTURE_MolecularWeight>
333.4451

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ciglitizone

>  <TestSubstance_CASRN>
74772-77-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-{4-[(1-methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
O=C(N2)C(SC2=O)CC1=CC=C(OCC3(C)CCCCC3)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N2)C(SC2=O)CC1=CC=C(OCC3(C)CCCCC3)C=C1

>  <STRUCTURE_InChI>
InChI=1/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)/f/h19H

>  <STRUCTURE_InChIKey>
YZFWTZACSRHJQD-LILDFLRNCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2699

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699

$$$$

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56010

>  <DSSTox_CID>
21037

>  <DSSTox_Generic_SID>
41037

>  <DSSTox_FileID>
806_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H18F3NO3S2

>  <STRUCTURE_MolecularWeight>
453.4977

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
GW501516

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

>  <STRUCTURE_SMILES>
FC(F)(F)C1=CC=C(C2=NC(C)=C(CSC3=CC=C(OCC(O)=O)C(C)=C3)S2)C=C1

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C1=CC=C(C2=NC(C)=C(CSC3=CC=C(OCC(O)=O)C(C)=C3)S2)C=C1

>  <STRUCTURE_InChI>
InChI=1/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)/f/h26H

>  <STRUCTURE_InChIKey>
YDBLKRPLXZNVNB-HXTKINSTCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2699

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699

$$$$

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M  END
>  <DSSTox_RID>
56011

>  <DSSTox_CID>
20413

>  <DSSTox_Generic_SID>
40413

>  <DSSTox_FileID>
807_GEOGSE_v1a

>  <STRUCTURE_Formula>
C50H83NO21

>  <STRUCTURE_MolecularWeight>
1034.1881

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tomatine

>  <TestSubstance_CASRN>
17406-45-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

>  <STRUCTURE_SMILES>
[H][C@@]([C@@](CC6)([H])[C@@]5([H])[C@]2(C)[C@]6([H])C[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)CO%10)[C@H](O)[C@@H](CO)O8)[C@@H](CO)O7)CC2)(C3)[C@@](CC5)(C)[C@]1([H])[C@@]3([H])O[C@@]4(CC[C@H](C)CN4)[C@H]1C

>  <STRUCTURE_Parent_SMILES>
[H][C@@]([C@@](CC6)([H])[C@@]5([H])[C@]2(C)[C@]6([H])C[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)CO%10)[C@H](O)[C@@H](CO)O8)[C@@H](CO)O7)CC2)(C3)[C@@](CC5)(C)[C@]1([H])[C@@]3([H])O[C@@]4(CC[C@H](C)CN4)[C@H]1C

>  <STRUCTURE_InChI>
InChI=1/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1

>  <STRUCTURE_InChIKey>
REJLGAUYTKNVJM-SGXCCWNXBK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4669

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4669

$$$$

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M  END
>  <DSSTox_RID>
56012

>  <DSSTox_CID>
17102

>  <DSSTox_Generic_SID>
37102

>  <DSSTox_FileID>
808_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H45NO2

>  <STRUCTURE_MolecularWeight>
415.6517

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tomatidine

>  <TestSubstance_CASRN>
77-59-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,5alpha,25S)-spirosolan-3-ol

>  <STRUCTURE_SMILES>
O[C@@H]6C[C@@]2([H])[C@@](CC6)(C)[C@@]1([H])CC[C@@]([C@]3([H])[C@@]4([H])O[C@@]5(CC[C@H](C)CN5)[C@H]3C)(C)[C@](C4)([H])[C@@]([H])1CC2

>  <STRUCTURE_Parent_SMILES>
O[C@@H]6C[C@@]2([H])[C@@](CC6)(C)[C@@]1([H])CC[C@@]([C@]3([H])[C@@]4([H])O[C@@]5(CC[C@H](C)CN5)[C@H]3C)(C)[C@](C4)([H])[C@@]([H])1CC2

>  <STRUCTURE_InChI>
InChI=1/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

>  <STRUCTURE_InChIKey>
XYNPYHXGMWJBLV-VXPJTDKGBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1927

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1927

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.4434   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1478   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0283    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
56013

>  <DSSTox_CID>
20940

>  <DSSTox_Generic_SID>
40940

>  <DSSTox_FileID>
809_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H3BrO3

>  <STRUCTURE_MolecularWeight>
166.9581

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3-bromopyruvic acid

>  <TestSubstance_CASRN>
1113-59-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-bromo-2-oxopropanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C(CBr)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(CBr)=O

>  <STRUCTURE_InChI>
InChI=1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H

>  <STRUCTURE_InChIKey>
PRRZDZJYSJLDBS-BRMMOCHJCG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8957

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8957

$$$$

 14 12  0  0  0  0  0  0  0  0999 V2000
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    7.5939   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9734   -2.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6556   -1.5923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.9880   -1.1400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2989    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
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 11 12  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56014

>  <DSSTox_CID>
14649

>  <DSSTox_Generic_SID>
34649

>  <DSSTox_FileID>
810_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H17N2O5P

>  <STRUCTURE_MolecularWeight>
228.1833

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex isopropylamine (C3H9N)

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Round up hi-load herbicide

>  <TestSubstance_CASRN>
38641-94-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1071-83-6]

>  <STRUCTURE_ChemicalName_IUPAC>
propan-2-aminium [(phosphonomethyl)amino]acetate

>  <STRUCTURE_SMILES>
O=P(O)(O)CNCC([O-])=O.[NH3+]C(C)C

>  <STRUCTURE_Parent_SMILES>
O=P(O)(O)CNCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3/fC3H7NO5P.C3H10N/h7-8H;4H/q-1;+1

>  <STRUCTURE_InChIKey>
ZEKANFGSDXODPD-JRWWDYLCCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9362

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9362

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1607   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6141   -2.6507    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.9808    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  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
56015

>  <DSSTox_CID>
20609

>  <DSSTox_Generic_SID>
40609

>  <DSSTox_FileID>
811_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H11NO2Se

>  <STRUCTURE_MolecularWeight>
196.1063

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Selenomethionine

>  <TestSubstance_CASRN>
1464-42-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-4-(methylselanyl)butanoic acid

>  <STRUCTURE_SMILES>
O=C(O)C(CC[Se]C)N

>  <STRUCTURE_InChI>
InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

>  <STRUCTURE_InChIKey>
RJFAYQIBOAGBLC-QDQILVOLCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8769

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8769

$$$$

 20 18  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  4  6  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
56016

>  <DSSTox_CID>
21002

>  <DSSTox_Generic_SID>
41002

>  <DSSTox_FileID>
812_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H18N3O8P

>  <STRUCTURE_MolecularWeight>
315.2176

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2H2O

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cidofovir (CDV)

>  <TestSubstance_CASRN>
149394-66-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate

>  <STRUCTURE_SMILES>
NC(C=CN1C[C@H](OCP(O)(O)=O)CO)=NC1=O.O.O

>  <STRUCTURE_Parent_SMILES>
NC(C=CN1C[C@H](OCP(O)(O)=O)CO)=NC1=O.O.O

>  <STRUCTURE_InChI>
InChI=1/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1/f/h14-15H,9H2;;

>  <STRUCTURE_InChIKey>
FPKARFMSZDBYQF-ATYKNNFYDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1640

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1640

$$$$

 12 12  0  0  1  0  0  0  0  0999 V2000
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    1.9927   -4.6075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
56017

>  <DSSTox_CID>
2910

>  <DSSTox_Generic_SID>
22910

>  <DSSTox_FileID>
813_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12O6

>  <STRUCTURE_MolecularWeight>
180.1559

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
D-Glucose

>  <TestSubstance_CASRN>
50-99-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
D-glucopyranose

>  <STRUCTURE_SMILES>
O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O

>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1

>  <STRUCTURE_InChIKey>
WQZGKKKJIJFFOK-GASJEMHNBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE3821;GSE4683;GSE5027

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3821;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027

$$$$

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 32 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
56018

>  <DSSTox_CID>
21110

>  <DSSTox_Generic_SID>
41110

>  <DSSTox_FileID>
814_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H20O12

>  <STRUCTURE_MolecularWeight>
464.3763

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Quercetin-3-glucoside

>  <TestSubstance_CASRN>
482-35-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl D-glucopyranoside

>  <STRUCTURE_SMILES>
O=C1C(OC3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C4=CC(O)=C(O)C=C4)OC2=C1C(O)=CC(O)=C2

>  <STRUCTURE_Parent_SMILES>
O=C1C(OC3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C4=CC(O)=C(O)C=C4)OC2=C1C(O)=CC(O)=C2

>  <STRUCTURE_InChI>
InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1

>  <STRUCTURE_InChIKey>
OVSQVDMCBVZWGM-CAWYGJOUBJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6200

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6200

$$$$

 18 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56019

>  <DSSTox_CID>
6031

>  <DSSTox_Generic_SID>
26031

>  <DSSTox_FileID>
815_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H25NaO4S

>  <STRUCTURE_MolecularWeight>
288.3793

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium dedecyl sulfate

>  <TestSubstance_CASRN>
151-21-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [151-41-7]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium dodecyl sulfate

>  <STRUCTURE_SMILES>
[Na+].[O-]S(=O)(=O)OCCCCCCCCCCCC

>  <STRUCTURE_Parent_SMILES>
S(=O)(=O)(O)OCCCCCCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1/fC12H25O4S.Na/q-1;m

>  <STRUCTURE_InChIKey>
DBMJMQXJHONAFJ-AITAGSLOCU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9364

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9364

$$$$

 17 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56020

>  <DSSTox_CID>
20525

>  <DSSTox_Generic_SID>
40525

>  <DSSTox_FileID>
816_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H8N2O

>  <STRUCTURE_MolecularWeight>
220.2261

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
SP600125

>  <TestSubstance_CASRN>
126-56-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
C.I. 70300; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
dibenzo[cd,g]indazol-6(2H)-one

>  <STRUCTURE_SMILES>
O=C2C1=CC=CC=C1C3=NNC4=CC=CC2=C34

>  <STRUCTURE_Parent_SMILES>
O=C2C1=CC=CC=C1C3=NNC4=CC=CC2=C34

>  <STRUCTURE_InChI>
InChI=1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)/f/h15H

>  <STRUCTURE_InChIKey>
ACPOUJIDANTYHO-YAQRNVERCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4828

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4828

$$$$

 25 24  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56021

>  <DSSTox_CID>
17166

>  <DSSTox_Generic_SID>
37166

>  <DSSTox_FileID>
817_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H38NO5P

>  <STRUCTURE_MolecularWeight>
379.4718

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sphingosine 1-phosphate (S1P)

>  <TestSubstance_CASRN>
26993-30-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

>  <STRUCTURE_SMILES>
N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(O)(O)=O

>  <STRUCTURE_Parent_SMILES>
N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(O)(O)=O

>  <STRUCTURE_InChI>
InChI=1/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1/f/h21-22H

>  <STRUCTURE_InChIKey>
DUYSYHSSBDVJSM-YIUDMRTDDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4817;GSE396

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4817;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE396

$$$$

 32 36  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56022

>  <DSSTox_CID>
14186

>  <DSSTox_Generic_SID>
34186

>  <DSSTox_FileID>
818_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H32O4S

>  <STRUCTURE_MolecularWeight>
416.5735

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Spironolactone

>  <TestSubstance_CASRN>
52-01-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate

>  <STRUCTURE_SMILES>
O=C1C=C3[C@]([C@@]2([H])CC[C@@]4(C)[C@](CC[C@](O5)4CCC5=O)([H])[C@@]([H])2[C@H](SC(C)=O)C3)(C)CC1

>  <STRUCTURE_Parent_SMILES>
O=C1C=C3[C@]([C@@]2([H])CC[C@@]4(C)[C@](CC[C@](O5)4CCC5=O)([H])[C@@]([H])2[C@H](SC(C)=O)C3)(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

>  <STRUCTURE_InChIKey>
LXMSZDCAJNLERA-ZHYRCANABW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10144

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10144

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56023

>  <DSSTox_Generic_SID>
40821

>  <DSSTox_FileID>
819_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
B-cell Activating Factor (BAFF)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE372

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE372

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56024

>  <DSSTox_Generic_SID>
40822

>  <DSSTox_FileID>
820_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
B-cell attracting chemokine 1

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE373

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE373

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56025

>  <DSSTox_Generic_SID>
37149

>  <DSSTox_FileID>
821_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Bombesin

>  <TestSubstance_CASRN>
31362-50-2

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
tetradecapeptide

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE374

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE374

$$$$

 37 39  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56026

>  <DSSTox_CID>
20999

>  <DSSTox_Generic_SID>
40999

>  <DSSTox_FileID>
822_GEOGSE_v1a

>  <STRUCTURE_Formula>
C23H30ClN7O6

>  <STRUCTURE_MolecularWeight>
535.9806

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CGS-21680 hydrochloride (Adenosine)

>  <TestSubstance_CASRN>
124182-57-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; parent [124182-57-6]

>  <STRUCTURE_ChemicalName_IUPAC>
3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride

>  <STRUCTURE_SMILES>
NC1=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=NC2=C1N=CN2[C@@H]3O[C@H]([C@](NCC)=O)[C@@H](O)[C@H]3O.Cl

>  <STRUCTURE_Parent_SMILES>
NC1=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=NC2=C1N=CN2[C@@H]3O[C@H]([C@](NCC)=O)[C@@H](O)[C@H]3O

>  <STRUCTURE_InChI>
InChI=1/C23H29N7O6.ClH/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H/t16-,17+,18-,22+;/m0./s1/f/h25-26,31H,24H2;

>  <STRUCTURE_InChIKey>
QPHVMNOEKKJYJO-KQHSKFGBDT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE377

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE377

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56027

>  <DSSTox_Generic_SID>
40836

>  <DSSTox_FileID>
823_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
CpG-oligodeoxynucleotide

>  <TestSubstance_CASRN>
NOCAS

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE378

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE378

$$$$

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56028

>  <DSSTox_CID>
17154

>  <DSSTox_Generic_SID>
37154

>  <DSSTox_FileID>
824_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H15N3S

>  <STRUCTURE_MolecularWeight>
161.2684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dimaprit

>  <TestSubstance_CASRN>
65119-89-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(dimethylamino)propyl imidothiocarbamate

>  <STRUCTURE_SMILES>
NC(SCCCN(C)C)=N

>  <STRUCTURE_Parent_SMILES>
NC(SCCCN(C)C)=N

>  <STRUCTURE_InChI>
InChI=1/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/f/h7H,8H2

>  <STRUCTURE_InChIKey>
OLHQOJYVQUNWPL-KDOJDUBTCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE379

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE379

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56029

>  <DSSTox_Generic_SID>
40848

>  <DSSTox_FileID>
825_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Epstein Barr Virus-induced molecule-1 Ligand Chemokine (ELC)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE380

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE380

$$$$

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56030

>  <DSSTox_CID>
21077

>  <DSSTox_Generic_SID>
41077

>  <DSSTox_FileID>
826_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H31N3O5S

>  <STRUCTURE_MolecularWeight>
437.5529

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-Formyl-methionyl-leucyl-phenylalanine (fMLP)

>  <TestSubstance_CASRN>
59880-97-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-formylmethionylleucylphenylalanine

>  <STRUCTURE_SMILES>
O=C(O)C(NC(C(NC(C(CCSC)NC=O)=O)CC(C)C)=O)CC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C(NC(C(NC(C(CCSC)NC=O)=O)CC(C)C)=O)CC1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/f/h22-24,28H

>  <STRUCTURE_InChIKey>
PRQROPMIIGLWRP-IFESYYQQCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE381

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE381

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56031

>  <DSSTox_Generic_SID>
40867

>  <DSSTox_FileID>
827_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Insulin-like growth factor 1 gamma

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE385

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE385

$$$$

 24 23  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56032

>  <DSSTox_CID>
17162

>  <DSSTox_Generic_SID>
37162

>  <DSSTox_FileID>
828_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H32O4

>  <STRUCTURE_MolecularWeight>
336.4657

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Leukotriene B4 (LTB4)

>  <TestSubstance_CASRN>
71160-24-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5R,6E,8E,10Z,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

>  <STRUCTURE_SMILES>
O=C(O)CCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C\C=C/CCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(O)CCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C\C=C/CCCCC

>  <STRUCTURE_InChI>
InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10-,15-11+/t18-,19-/m0/s1/f/h23H

>  <STRUCTURE_InChIKey>
VNYSSYRCGWBHLG-FTJYEVMVDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE390;GSE9332

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE390;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9332

$$$$

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M  END
>  <DSSTox_RID>
56033

>  <DSSTox_CID>
21061

>  <DSSTox_Generic_SID>
41061

>  <DSSTox_FileID>
829_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H41O7P

>  <STRUCTURE_MolecularWeight>
436.5198

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lysophosphatidic Acid

>  <TestSubstance_CASRN>
325465-93-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate

>  <STRUCTURE_SMILES>
O=C(OCC(O)COP(O)(O)=O)CCCCCCC\C=C/CCCCCCCC

>  <STRUCTURE_Parent_SMILES>
O=C(OCC(O)COP(O)(O)=O)CCCCCCC\C=C/CCCCCCCC

>  <STRUCTURE_InChI>
InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/f/h24-25H

>  <STRUCTURE_InChIKey>
WRGQSWVCFNIUNZ-AOQDWTPEDD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE388

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE388

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56034

>  <DSSTox_Generic_SID>
40882

>  <DSSTox_FileID>
830_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Macrophage inflammatory protein-3 (MIP3)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE391

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE391

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56035

>  <DSSTox_Generic_SID>
40890

>  <DSSTox_FileID>
831_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Neurokinin beta (NEB)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2464

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2464

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56036

>  <DSSTox_Generic_SID>
37164

>  <DSSTox_FileID>
832_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Neuropeptide Y

>  <TestSubstance_CASRN>
82785-45-3

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE393

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE393

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56037

>  <DSSTox_Generic_SID>
40558

>  <DSSTox_FileID>
833_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Nerve Growth Factor (NGF)

>  <TestSubstance_CASRN>
9061-61-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE392

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE392

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56038

>  <DSSTox_Generic_SID>
40900

>  <DSSTox_FileID>
834_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <TestSubstance_ChemicalName>
Platelet activating factor

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE394

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE394

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56039

>  <DSSTox_Generic_SID>
40917

>  <DSSTox_FileID>
835_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Stromal cell derived factor-1 (SDF1-alpha

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE397

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE397

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56040

>  <DSSTox_Generic_SID>
40911

>  <DSSTox_FileID>
836_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Secondary lymphoid-organ chemokine (SLC)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE398

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE398

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56041

>  <DSSTox_Generic_SID>
40837

>  <DSSTox_FileID>
837_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Cytokine Mix (CM)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1486

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486

$$$$

 47 51  0  0  1  0  0  0  0  0999 V2000
   13.5178   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5178   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3688   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3688   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3688    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6237   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -7.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -5.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -7.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -7.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -9.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3122   -9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -7.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -9.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122  -11.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -9.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -5.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -3.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1220   -4.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8925   -3.5822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2581   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -3.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -2.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -3.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1104   -2.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -4.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  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
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 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 47  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 36 37  2  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 44 45  1  0  0  0  0
M  END
>  <DSSTox_RID>
56042

>  <DSSTox_CID>
20421

>  <DSSTox_Generic_SID>
40421

>  <DSSTox_FileID>
838_GEOGSE_v1a

>  <STRUCTURE_Formula>
C31H33N3O11

>  <STRUCTURE_MolecularWeight>
623.6072

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Azinomycin B

>  <TestSubstance_CASRN>
106486-76-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(1S)-2-({(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-[(1,3-dioxobutan-2-yl)amino]-2-oxoethyl}amino)-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate

>  <STRUCTURE_SMILES>
O=C(O[C@]([C@@]5(C)OC5)([H])C(N/C(C(NC(C=O)C(C)=O)=O)=C4/N3C[C@]([H])3[C@@H](O)[C@@H]4OC(C)=O)=O)C1=CC(OC)=CC2=C1C=CC=C2C

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@]([C@@]5(C)OC5)([H])C(N/C(C(NC(C=O)C(C)=O)=O)=C4/N3C[C@]([H])3[C@@H](O)[C@@H]4OC(C)=O)=O)C1=CC(OC)=CC2=C1C=CC=C2C

>  <STRUCTURE_InChI>
InChI=1/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,21-22,25-27,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b24-23+/t21?,22-,25+,26+,27+,31-,34?/m0/s1/f/h32-33H

>  <STRUCTURE_InChIKey>
BXBILKWOMGKBGJ-PNTXVZLWDT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4311

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4311

$$$$

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4252   -4.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -4.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642   -3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  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
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
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 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
56043

>  <DSSTox_CID>
21108

>  <DSSTox_Generic_SID>
41108

>  <DSSTox_FileID>
839_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H10N2O

>  <STRUCTURE_MolecularWeight>
210.2313

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
pyocyanine

>  <TestSubstance_CASRN>
85-66-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-methylphenazin-1(5H)-one

>  <STRUCTURE_SMILES>
O=C2C1=NC3=C(C=CC=C3)N(C)C1=CC=C2

>  <STRUCTURE_Parent_SMILES>
O=C2C1=NC3=C(C=CC=C3)N(C)C1=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3

>  <STRUCTURE_InChIKey>
YNCMLFHHXWETLD-UHFFFAOYAI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6185

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6185

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56044

>  <DSSTox_Generic_SID>
40864

>  <DSSTox_FileID>
840_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Human Serum Albumin (HAS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10648;GSE5240

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5240

$$$$

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M  END
>  <DSSTox_RID>
56045

>  <DSSTox_CID>
21135

>  <DSSTox_Generic_SID>
41135

>  <DSSTox_FileID>
841_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H28O6

>  <STRUCTURE_MolecularWeight>
328.4006

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Supiculisporic Acid

>  <TestSubstance_CASRN>
469-77-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1O[C@@]([C@@H]([C@@](O)=O)CCCCCCCCCC)([C@@](O)=O)CC1

>  <STRUCTURE_Parent_SMILES>
O=C1O[C@@]([C@@H]([C@@](O)=O)CCCCCCCCCC)([C@@](O)=O)CC1

>  <STRUCTURE_InChI>
InChI=1/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+/m1/s1/f/h19,21H

>  <STRUCTURE_InChIKey>
TUXHHVJPGQUPCF-QGWLACGMDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9462

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9462

$$$$

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M  END
>  <DSSTox_RID>
56046

>  <DSSTox_CID>
21098

>  <DSSTox_Generic_SID>
41098

>  <DSSTox_FileID>
842_GEOGSE_v1a

>  <STRUCTURE_Formula>
C65H76N22O12

>  <STRUCTURE_MolecularWeight>
1357.4391

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Polyamide1

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
3-({3-[(3-{[(4-{[(4-{[(4-{[(4-{[(2R)-2-amino-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}butanoyl]amino}-1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid

>  <STRUCTURE_SMILES>
O=C(O)C1=CC(C(NCCCN(C)CCCNC(C2=CC(NC(C3=CC(NC(C4=CC(NC(C5=NC(NC([C@H](N)CCNC(C6=CC(NC(C7=CC(NC(C8=CC(NC(C9=NC=CN9C)=O)=CN8C)=O)=CN7C)=O)=CN6C)=O)=O)=CN5C)=O)=CN4C)=O)=CN3C)=O)=CN2C)=O)=O)=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(C(NCCCN(C)CCCNC(C2=CC(NC(C3=CC(NC(C4=CC(NC(C5=NC(NC([C@H](N)CCNC(C6=CC(NC(C7=CC(NC(C8=CC(NC(C9=NC=CN9C)=O)=CN8C)=O)=CN7C)=O)=CN6C)=O)=O)=CN5C)=O)=CN4C)=O)=CN3C)=O)=CN2C)=O)=O)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C65H76N22O12/c1-79(20-11-16-68-55(88)37-13-10-14-38(23-37)65(98)99)21-12-17-69-57(90)46-24-39(30-81(46)3)71-59(92)48-27-42(33-83(48)5)74-62(95)51-29-44(35-86(51)8)76-64(97)54-77-52(36-87(54)9)78-56(89)45(66)15-18-70-58(91)47-25-40(31-82(47)4)72-60(93)49-26-41(32-84(49)6)73-61(94)50-28-43(34-85(50)7)75-63(96)53-67-19-22-80(53)2/h10,13-14,19,22-36,45H,11-12,15-18,20-21,66H2,1-9H3,(H,68,88)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,78,89)(H,98,99)/t45-/m1/s1/f/h68-76,78,98H

>  <STRUCTURE_InChIKey>
IFWPMTBDPBSCRY-INNMPVNSDD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7708

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7708

$$$$

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M  END
>  <DSSTox_RID>
56047

>  <DSSTox_CID>
20477

>  <DSSTox_Generic_SID>
40477

>  <DSSTox_FileID>
843_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H8FeNO7

>  <STRUCTURE_MolecularWeight>
261.9752

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ferric Ammonium Citrate

>  <TestSubstance_CASRN>
1185-57-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
iron(3+) 2-hydroxypropane-1,2,3-tricarboxylate ammoniate

>  <STRUCTURE_SMILES>
[O-]C(C(CC([O-])=O)(O)CC([O-])=O)=O.[Fe+3].N

>  <STRUCTURE_InChI>
InChI=1/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3/fC6H5O7.Fe.H3N/q-3;m;

>  <STRUCTURE_InChIKey>
FRHBOQMZUOWXQL-ULKSGUSVCW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3755;GSE3715;GSE3573

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3715;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3573

$$$$

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M  END
>  <DSSTox_RID>
56048

>  <DSSTox_CID>
21046

>  <DSSTox_Generic_SID>
41046

>  <DSSTox_FileID>
844_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H32O4

>  <STRUCTURE_MolecularWeight>
360.4871

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
iloprost

>  <TestSubstance_CASRN>
78919-13-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid

>  <STRUCTURE_SMILES>
O[C@H]2C(/C=C/[C@@H](O)C(C)CC#CC)[C@@H](C1)[C@H](C2)C\C1=C/CCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O[C@H]2C(/C=C/[C@@H](O)C(C)CC#CC)[C@@H](C1)[C@H](C2)C\C1=C/CCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18?,19-,20+,21+/m0/s1/f/h25H

>  <STRUCTURE_InChIKey>
HIFJCPQKFCZDDL-CZVXGWCTDZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2676

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676

$$$$

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M  END
>  <DSSTox_RID>
56049

>  <DSSTox_CID>
20894

>  <DSSTox_Generic_SID>
40894

>  <DSSTox_FileID>
845_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H32N2O8S2Zn

>  <STRUCTURE_MolecularWeight>
582.0371

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PCI 5002

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bis[1-(hydroxy-kO)-5-{[2-(2-methoxyethoxy)ethoxy]methyl}-2-(sulfanyl-kS)pyridiniumato(2-)]zinc

>  <STRUCTURE_SMILES>
COCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOC)=C3)4O[N+]1=C2

>  <STRUCTURE_InChI>
InChI=1/2C11H17NO4S.Zn/c2*1-14-4-5-15-6-7-16-9-10-2-3-11(17)12(13)8-10;/h2*2-3,8,17H,4-7,9H2,1H3;/q;;+2/p-2/f2C11H16NO4S.Zn/h2*17h;/q2*-1;m/rC22H32N2O8S2Zn/c1-25-7-9-27-11-13-29-17-19-3-5-21-23(15-19)31-35(33-21)32-24-16-20(4-6-22(24)34-35)18-30-14-12-28-10-8-26-2/h3-6,15-16H,7-14,17-18H2,1-2H3

>  <STRUCTURE_InChIKey>
VFZMUPQYLQONHM-ANRQWCRXCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6960;GSE6962

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6960;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6962

$$$$

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M  END
>  <DSSTox_RID>
56050

>  <DSSTox_CID>
20896

>  <DSSTox_Generic_SID>
40896

>  <DSSTox_FileID>
846_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H40N2O10S2Zn

>  <STRUCTURE_MolecularWeight>
670.1422

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PCI 5003

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bis[1-(hydroxy-kO)-2-(sulfanyl-kS)-5-(2,5,8,11-tetraoxadodec-1-yl)pyridiniumato(2-)]zinc

>  <STRUCTURE_SMILES>
COCCOCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOCCOC)=C3)4O[N+]1=C2

>  <STRUCTURE_Parent_SMILES>
COCCOCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOCCOC)=C3)4O[N+]1=C2

>  <STRUCTURE_InChI>
InChI=1/2C13H21NO5S.Zn/c2*1-16-4-5-17-6-7-18-8-9-19-11-12-2-3-13(20)14(15)10-12;/h2*2-3,10,20H,4-9,11H2,1H3;/q;;+2/p-2/f2C13H20NO5S.Zn/h2*20h;/q2*-1;m/rC26H40N2O10S2Zn/c1-29-7-9-31-11-13-33-15-17-35-21-23-3-5-25-27(19-23)37-41(39-25)38-28-20-24(4-6-26(28)40-41)22-36-18-16-34-14-12-32-10-8-30-2/h3-6,19-20H,7-18,21-22H2,1-2H3

>  <STRUCTURE_InChIKey>
PRAKKIFOAXTCQT-IZGSJXFVCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6962

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6962

$$$$

 35 38  0  0  1  0  0  0  0  0999 V2000
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 33 30  1  1  0  0  0
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M  END
>  <DSSTox_RID>
56051

>  <DSSTox_CID>
1298

>  <DSSTox_Generic_SID>
21298

>  <DSSTox_FileID>
847_GEOGSE_v1a

>  <STRUCTURE_Formula>
C24H34O9

>  <STRUCTURE_MolecularWeight>
466.5214

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
T-2 Toxin

>  <TestSubstance_CASRN>
21259-20-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

>  <STRUCTURE_SMILES>
CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3

>  <STRUCTURE_Parent_SMILES>
CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3

>  <STRUCTURE_InChI>
InChI=1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1

>  <STRUCTURE_InChIKey>
BXFOFFBJRFZBQZ-QYWOHJEZBH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10103

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10103

$$$$

 25 26  0  0  0  0  0  0  0  0999 V2000
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  4 23  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56052

>  <DSSTox_CID>
20998

>  <DSSTox_Generic_SID>
40998

>  <DSSTox_FileID>
848_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H21NO5

>  <STRUCTURE_MolecularWeight>
343.3737

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
CGS 23425 [N-[3,5-dimethyl-4-(4'-hydroxy-3'-isopropylphenoxy)-phenyl]-oxamic acid]

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
({4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}amino)(oxo)acetic acid

>  <STRUCTURE_SMILES>
O=C(C(O)=O)NC1=CC(C)=C(OC2=CC=C(O)C(C(C)C)=C2)C(C)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(C(O)=O)NC1=CC(C)=C(OC2=CC=C(O)C(C(C)C)=C2)C(C)=C1

>  <STRUCTURE_InChI>
InChI=1/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)/f/h20,23H

>  <STRUCTURE_InChIKey>
UOJMJBUYXYEPFX-ARKZRILECI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE602

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602

$$$$

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M  END
>  <DSSTox_RID>
56053

>  <DSSTox_CID>
20978

>  <DSSTox_Generic_SID>
40978

>  <DSSTox_FileID>
849_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H46N2O2S2

>  <STRUCTURE_MolecularWeight>
482.7845

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
bisthiazolium T4

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
3,3'-dodecane-1,12-diylbis[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium]

>  <STRUCTURE_SMILES>
CC1=C(CCOC)SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(CCOC)=C2C

>  <STRUCTURE_Parent_SMILES>
CC1=C(CCOC)SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(CCOC)=C2C

>  <STRUCTURE_InChI>
InChI=1/C26H46N2O2S2/c1-23-25(15-19-29-3)31-21-27(23)17-13-11-9-7-5-6-8-10-12-14-18-28-22-32-26(24(28)2)16-20-30-4/h21-22H,5-20H2,1-4H3/q+2

>  <STRUCTURE_InChIKey>
BOARKVSPOSDCGQ-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4582

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4582

$$$$

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M  END
>  <DSSTox_RID>
56054

>  <DSSTox_CID>
16510

>  <DSSTox_Generic_SID>
36510

>  <DSSTox_FileID>
850_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H30O2

>  <STRUCTURE_MolecularWeight>
326.4724

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Promegestone (R5020)

>  <TestSubstance_CASRN>
34184-77-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-17-methyl-17-propionylestra-4,9-dien-3-one

>  <STRUCTURE_SMILES>
O=[C@](CC)[C@](CC2)(C)[C@](CC1)(C)[C@]2([H])[C@@](CC4)([H])C1=C(CC3)C4=CC3=O

>  <STRUCTURE_Parent_SMILES>
O=[C@](CC)[C@](CC2)(C)[C@](CC1)(C)[C@]2([H])[C@@](CC4)([H])C1=C(CC3)C4=CC3=O

>  <STRUCTURE_InChI>
InChI=1/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1

>  <STRUCTURE_InChIKey>
QFFCYTLOTYIJMR-XMGTWHOFBR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9286

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9286

$$$$

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M  END
>  <DSSTox_RID>
56055

>  <DSSTox_CID>
20960

>  <DSSTox_Generic_SID>
40960

>  <DSSTox_FileID>
851_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H14N2O3

>  <STRUCTURE_MolecularWeight>
294.3047

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
AG490

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

>  <STRUCTURE_SMILES>
O=C(NCC2=CC=CC=C2)/C(C#N)=C/C1=CC=C(O)C(O)=C1

>  <STRUCTURE_Parent_SMILES>
O=C(NCC2=CC=CC=C2)/C(C#N)=C/C1=CC=C(O)C(O)=C1

>  <STRUCTURE_InChI>
InChI=1/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+/f/h19H

>  <STRUCTURE_InChIKey>
TUCIOBMMDDOEMM-JQIBVDSFDZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9286

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9286

$$$$

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M  END
>  <DSSTox_RID>
56056

>  <DSSTox_CID>
12278

>  <DSSTox_Generic_SID>
32278

>  <DSSTox_FileID>
852_GEOGSE_v1a

>  <STRUCTURE_Formula>
C46H56N4O10

>  <STRUCTURE_MolecularWeight>
824.9576

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vincristine

>  <TestSubstance_CASRN>
57-22-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
22-oxovincaleukoblastine

>  <STRUCTURE_SMILES>
O=[C@@](OC)[C@](C(N3)=C4C2=C3C=CC=C2)([C@@]5=CC([C@]69[C@]8([H])[C@](C=CCN8CC9)(CC)[C@@H](OC(C)=O)[C@](O)([C@](OC)=O)[C@@]([H])6N7C=O)=C7C=C5OC)C[C@H]1C[C@](CC)(O)CN(CC4)C1

>  <STRUCTURE_Parent_SMILES>
O=[C@@](OC)[C@](C(N3)=C4C2=C3C=CC=C2)([C@@]5=CC([C@]69[C@]8([H])[C@](C=CCN8CC9)(CC)[C@@H](OC(C)=O)[C@](O)([C@](OC)=O)[C@@]([H])6N7C=O)=C7C=C5OC)C[C@H]1C[C@](CC)(O)CN(CC4)C1

>  <STRUCTURE_InChI>
InChI=1/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

>  <STRUCTURE_InChIKey>
OGWKCGZFUXNPDA-XQKSVPLYBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2238

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238

$$$$

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M  END
>  <DSSTox_RID>
56057

>  <DSSTox_CID>
3227

>  <DSSTox_Generic_SID>
23227

>  <DSSTox_FileID>
853_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H23ClN6O

>  <STRUCTURE_MolecularWeight>
422.9106

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Losartan

>  <TestSubstance_CASRN>
114798-26-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol

>  <STRUCTURE_SMILES>
N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC

>  <STRUCTURE_Parent_SMILES>
N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC

>  <STRUCTURE_InChI>
InChI=1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h25H

>  <STRUCTURE_InChIKey>
PSIFNNKUMBGKDQ-LNNLXFCOCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1557

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1557

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56058

>  <DSSTox_Generic_SID>
40921

>  <DSSTox_FileID>
854_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Transforming Growth Factor-beta2 (TGF- beta2)

>  <TestSubstance_CASRN>
157238-32-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7144

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7144

$$$$

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M  END
>  <DSSTox_RID>
56059

>  <DSSTox_CID>
21099

>  <DSSTox_Generic_SID>
41099

>  <DSSTox_FileID>
855_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H19N5

>  <STRUCTURE_MolecularWeight>
185.27

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
monomer of polymer

>  <TestSubstance_ChemicalName>
polyhexamethylene biguanide (PHMB)

>  <TestSubstance_CASRN>
28757-47-3

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
average 11 units; average molecule weight 2000

>  <STRUCTURE_ChemicalName_IUPAC>
N-hexylimidodicarbonimidic diamide

>  <STRUCTURE_SMILES>
NC(NC(NCCCCCC)=N)=N

>  <STRUCTURE_Parent_SMILES>
NC(NC(NCCCCCC)=N)=N

>  <STRUCTURE_InChI>
InChI=1/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)/f/h9,11-13H,10H2

>  <STRUCTURE_InChIKey>
VAZJLPXFVQHDFB-DHRPRCCFCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2827

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2827

$$$$

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56060

>  <DSSTox_CID>
11591

>  <DSSTox_Generic_SID>
31591

>  <DSSTox_FileID>
856_GEOGSE_v1a

>  <STRUCTURE_Formula>
C3H6O3

>  <STRUCTURE_MolecularWeight>
90.0779

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methoxyacetic acid

>  <TestSubstance_CASRN>
625-45-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
methoxyacetic acid

>  <STRUCTURE_SMILES>
O=C(COC)O

>  <STRUCTURE_Parent_SMILES>
O=C(COC)O

>  <STRUCTURE_InChI>
InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

>  <STRUCTURE_InChIKey>
RMIODHQZRUFFFF-JLSKMEETCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10032

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10032

$$$$

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    0.0000   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
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  7  8  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
56061

>  <DSSTox_CID>
20949

>  <DSSTox_Generic_SID>
40949

>  <DSSTox_FileID>
857_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H14O4

>  <STRUCTURE_MolecularWeight>
282.2907

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5,6-Dimethylxanthenone-4-Acetic Acid (DMXAA)

>  <TestSubstance_CASRN>
117570-53-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

>  <STRUCTURE_SMILES>
O=C2C1=CC=C(C)C(C)=C1OC3=C2C=CC=C3CC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C2C1=CC=C(C)C(C)=C1OC3=C2C=CC=C3CC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H

>  <STRUCTURE_InChIKey>
XGOYIMQSIKSOBS-GPQMBLKYCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7194

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7194

$$$$

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
56062

>  <DSSTox_CID>
20849

>  <DSSTox_Generic_SID>
40849

>  <DSSTox_FileID>
858_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H11ClF3N3OS

>  <STRUCTURE_MolecularWeight>
349.7591

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
erstressin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-N-hydroxymethanimine

>  <STRUCTURE_SMILES>
ClC1=C(CSC2=C(/C=N/O)C(C(F)(F)F)=NN2C)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(CSC2=C(/C=N/O)C(C(F)(F)F)=NN2C)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C13H11ClF3N3OS/c1-20-12(22-7-8-4-2-3-5-10(8)14)9(6-18-21)11(19-20)13(15,16)17/h2-6,21H,7H2,1H3/b18-6+

>  <STRUCTURE_InChIKey>
HWIUCKJBBBFNGG-NGYBGAFCBW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7806

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7806

$$$$

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.5547    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0006   -3.1219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264   -3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092   -5.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2400   -5.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
56063

>  <DSSTox_CID>
20891

>  <DSSTox_Generic_SID>
40891

>  <DSSTox_FileID>
859_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H14ClN3OS

>  <STRUCTURE_MolecularWeight>
295.7878

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nostressin

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3-dimethyl-1H-pyrazol-4-yl}-N-hydroxymethanimine

>  <STRUCTURE_SMILES>
ClC1=C(CSC2=C(/C=N/O)C(C)=NN2C)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=C(CSC2=C(/C=N/O)C(C)=NN2C)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C13H14ClN3OS/c1-9-11(7-15-18)13(17(2)16-9)19-8-10-5-3-4-6-12(10)14/h3-7,18H,8H2,1-2H3/b15-7+

>  <STRUCTURE_InChIKey>
XSYAVUTWRGAPQI-VIZOYTHABL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7806

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7806

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56064

>  <DSSTox_Generic_SID>
37664

>  <DSSTox_FileID>
860_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
insulin

>  <TestSubstance_CASRN>
9004-10-8

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4683

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56065

>  <DSSTox_Generic_SID>
40589

>  <DSSTox_FileID>
861_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
platelet-derived growth factor AA (PDGF-AA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3251

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3251

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56066

>  <DSSTox_Generic_SID>
41122

>  <DSSTox_FileID>
862_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Semaphorin 3B (SEMA3B)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10431

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10431

$$$$

 17 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  2  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
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M  END
>  <DSSTox_RID>
56067

>  <DSSTox_CID>
12630

>  <DSSTox_Generic_SID>
32630

>  <DSSTox_FileID>
863_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H11N5

>  <STRUCTURE_MolecularWeight>
225.2492

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
6-Benzyl adenine

>  <TestSubstance_CASRN>
1214-39-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N-benzyl-1H-purin-6-amine

>  <STRUCTURE_SMILES>
C12=NC=NC1=C(NCC3=CC=CC=C3)NC=N2

>  <STRUCTURE_Parent_SMILES>
C12=NC=NC1=C(NCC3=CC=CC=C3)NC=N2

>  <STRUCTURE_InChI>
InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,16H

>  <STRUCTURE_InChIKey>
NWBJYWHLCVSVIJ-JHVZOGCYCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1766

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1766

$$$$

 48 51  0  0  0  0  0  0  0  0999 V2000
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    0.0000  -11.0668    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 47 48  2  0  0  0  0
M  END
>  <DSSTox_RID>
56068

>  <DSSTox_CID>
2816

>  <DSSTox_Generic_SID>
22816

>  <DSSTox_FileID>
864_GEOGSE_v1a

>  <STRUCTURE_Formula>
C32H22N6Na2O6S2

>  <STRUCTURE_MolecularWeight>
696.6632

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Congo Red

>  <TestSubstance_CASRN>
573-58-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
C.I. 22120

>  <STRUCTURE_ChemicalName_IUPAC>
disodium 3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonate)

>  <STRUCTURE_SMILES>
[Na+].[Na+].[O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S([O-])(=O)=O)c(N)c6ccccc56

>  <STRUCTURE_Parent_SMILES>
OS(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S(O)(=O)=O)c(N)c6ccccc56

>  <STRUCTURE_InChI>
InChI=1/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;/fC32H22N6O6S2.2Na/q-2;2m

>  <STRUCTURE_InChIKey>
IQFVPQOLBLOTPF-BFXBVCAWDS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4049;GSE2105;GSE2106

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2105;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2106

$$$$

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M  END
>  <DSSTox_RID>
56069

>  <DSSTox_CID>
9264

>  <DSSTox_Generic_SID>
29264

>  <DSSTox_FileID>
865_GEOGSE_v1a

>  <STRUCTURE_Formula>
C40H44N12O10S2

>  <STRUCTURE_MolecularWeight>
916.9818

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Calcofluor

>  <TestSubstance_CASRN>
4404-43-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
C.I. Fluorescent brightening agent 28

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-(E)-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]

>  <STRUCTURE_SMILES>
O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)(O)=O)(O)=O

>  <STRUCTURE_Parent_SMILES>
O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)(O)=O)(O)=O

>  <STRUCTURE_InChI>
InChI=1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+/f/h41-44,57,60H

>  <STRUCTURE_InChIKey>
CNGYZEMWVAWWOB-UWXHAKKLDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE4049

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049

$$$$

  9  7  0  0  0  0  0  0  0  0999 V2000
    2.9891   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2703   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.9840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8879    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  7  2  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
M  END
>  <DSSTox_RID>
56070

>  <DSSTox_CID>
7835

>  <DSSTox_Generic_SID>
34925

>  <DSSTox_FileID>
866_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H7KO2

>  <STRUCTURE_MolecularWeight>
150.2169

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt K

>  <STRUCTURE_Shown>
representative isomer in mixture

>  <TestSubstance_ChemicalName>
potassium sorbate

>  <TestSubstance_CASRN>
590-00-1

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
mixture of Z,E isomers; structure shown E,E; stereochem; parent [110-44-1]

>  <STRUCTURE_ChemicalName_IUPAC>
potassium (2E,4E)-hexa-2,4-dienoate

>  <STRUCTURE_SMILES>
O=C([O-])/C=C/C=C/C.[K+]

>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C/C=C/C

>  <STRUCTURE_InChI>
InChI=1/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;/fC6H7O2.K/q-1;m

>  <STRUCTURE_InChIKey>
CHHHXKFHOYLYRE-HYMBJSCODP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9823

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9823

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.5098   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -1.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1590   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7067   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  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  2  0  0  0  0
 12 13  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
 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>
56071

>  <DSSTox_CID>
20603

>  <DSSTox_Generic_SID>
40603

>  <DSSTox_FileID>
867_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H22N4O2

>  <STRUCTURE_MolecularWeight>
314.3822

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
R848

>  <TestSubstance_CASRN>
144875-48-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

>  <STRUCTURE_SMILES>
NC2=NC1=CC=CC=C1C3=C2N=C(COCC)N3CC(C)(C)O

>  <STRUCTURE_Parent_SMILES>
NC2=NC1=CC=CC=C1C3=C2N=C(COCC)N3CC(C)(C)O

>  <STRUCTURE_InChI>
InChI=1/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)/f/h18H2

>  <STRUCTURE_InChIKey>
BXNMTOQRYBFHNZ-DZQCGVKKCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2706

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2706

$$$$

 18 20  0  0  1  0  0  0  0  0999 V2000
    2.3066   -2.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3066   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -3.3248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4425   -3.3248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7334   -4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -2.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5992   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -5.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266   -3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
56072

>  <DSSTox_CID>
20579

>  <DSSTox_Generic_SID>
40579

>  <DSSTox_FileID>
868_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H20O3

>  <STRUCTURE_MolecularWeight>
248.3175

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Parthenolide

>  <TestSubstance_CASRN>
20554-84-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one

>  <STRUCTURE_SMILES>
O=C3O[C@@H]2[C@@H]1O[C@@](C)1CC/C=C(C)/CC[C@H]2[C@@]3=C

>  <STRUCTURE_Parent_SMILES>
O=C3O[C@@H]2[C@@H]1O[C@@](C)1CC/C=C(C)/CC[C@H]2[C@@]3=C

>  <STRUCTURE_InChI>
InChI=1/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1

>  <STRUCTURE_InChIKey>
KTEXNACQROZXEV-QLIGOWBFBE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2489

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2489

$$$$

  3  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.3300    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
56073

>  <DSSTox_CID>
1276

>  <DSSTox_Generic_SID>
21276

>  <DSSTox_FileID>
869_GEOGSE_v1a

>  <STRUCTURE_Formula>
ClNaO

>  <STRUCTURE_MolecularWeight>
74.4422

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Sodium hypochlorite

>  <TestSubstance_CASRN>
7681-52-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium hypochlorite

>  <STRUCTURE_SMILES>
Cl[O-].[Na+]

>  <STRUCTURE_InChI>
InChI=1/ClO.Na/c1-2;/q-1;+1

>  <STRUCTURE_InChIKey>
SUKJFIGYRHOWBL-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5498;GSE7402

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5498;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7402

$$$$

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.1485   -5.3178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -5.9818    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1485   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.3280    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1485    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -3.3259    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
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  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
M  END
>  <DSSTox_RID>
56074

>  <DSSTox_CID>
5780

>  <DSSTox_Generic_SID>
25780

>  <DSSTox_FileID>
870_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H6N2O3

>  <STRUCTURE_MolecularWeight>
190.1555

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-nitroquinoline-1-oxide (NQO)

>  <TestSubstance_CASRN>
56-57-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-nitroquinoline 1-oxide

>  <STRUCTURE_SMILES>
[N+](=O)([O-])c1cc[n+]([O-])c2ccccc12

>  <STRUCTURE_Parent_SMILES>
[N+](=O)([O-])c1cc[n+]([O-])c2ccccc12

>  <STRUCTURE_InChI>
InChI=1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

>  <STRUCTURE_InChIKey>
YHQDZJICGQWFHK-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6416

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416

$$$$

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6630   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    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
    6.6575   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 13  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  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  1  0  0  0  0
M  END
>  <DSSTox_RID>
56075

>  <DSSTox_CID>
18305

>  <DSSTox_Generic_SID>
38305

>  <DSSTox_FileID>
871_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H6Cl4

>  <STRUCTURE_MolecularWeight>
291.988

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2',5,5'-tetrachlorobiphenyl

>  <TestSubstance_CASRN>
35693-99-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
PCB 52

>  <STRUCTURE_ChemicalName_IUPAC>
2,2',5,5'-tetrachlorobiphenyl

>  <STRUCTURE_SMILES>
ClC2=C(C=C(Cl)C=C2)C1=C(Cl)C=CC(Cl)=C1

>  <STRUCTURE_Parent_SMILES>
ClC2=C(C=C(Cl)C=C2)C1=C(Cl)C=CC(Cl)=C1

>  <STRUCTURE_InChI>
InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

>  <STRUCTURE_InChIKey>
HCWZEPKLWVAEOV-UHFFFAOYAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7125

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7125

$$$$

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.5194   -1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6238   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -3.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  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
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
56076

>  <DSSTox_CID>
17047

>  <DSSTox_Generic_SID>
37047

>  <DSSTox_FileID>
872_GEOGSE_v1a

>  <STRUCTURE_Formula>
C17H14N2

>  <STRUCTURE_MolecularWeight>
246.3065

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
3,3,-diindolylmethane (DIM)

>  <TestSubstance_CASRN>
1968-05-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,3'-methylenebis(1H-indole)

>  <STRUCTURE_SMILES>
C1(CC3=CNC4=C3C=CC=C4)=CNC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
C1(CC3=CNC4=C3C=CC=C4)=CNC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

>  <STRUCTURE_InChIKey>
VFTRKSBEFQDZKX-UHFFFAOYAU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3324

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324

$$$$

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.5746   -0.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -3.9395    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  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  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
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
56077

>  <DSSTox_CID>
11458

>  <DSSTox_Generic_SID>
31458

>  <DSSTox_FileID>
873_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H9NO

>  <STRUCTURE_MolecularWeight>
147.1739

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Indole-3-carbinol (I3C)

>  <TestSubstance_CASRN>
700-06-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1H-indol-3-ylmethanol

>  <STRUCTURE_SMILES>
OCC1=CNC2=C1C=CC=C2

>  <STRUCTURE_Parent_SMILES>
OCC1=CNC2=C1C=CC=C2

>  <STRUCTURE_InChI>
InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

>  <STRUCTURE_InChIKey>
IVYPNXXAYMYVSP-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE3324

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324

$$$$

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
56078

>  <DSSTox_CID>
5853

>  <DSSTox_Generic_SID>
25853

>  <DSSTox_FileID>
874_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H4O3

>  <STRUCTURE_MolecularWeight>
76.0514

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Peracetic Acid

>  <TestSubstance_CASRN>
79-21-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ethaneperoxoic acid

>  <STRUCTURE_SMILES>
O=C(OO)C

>  <STRUCTURE_Parent_SMILES>
O=C(OO)C

>  <STRUCTURE_InChI>
InChI=1/C2H4O3/c1-2(3)5-4/h4H,1H3

>  <STRUCTURE_InChIKey>
KFSLWBXXFJQRDL-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4184

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4184

$$$$

 12  8  0  0  0  0  0  0  0  0999 V2000
    5.3200   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6500   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9900    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.9950   -3.9900    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
56079

>  <DSSTox_CID>
51

>  <DSSTox_Generic_SID>
39234

>  <DSSTox_FileID>
875_GEOGSE_v1a

>  <STRUCTURE_Formula>
AlKO8S2

>  <STRUCTURE_MolecularWeight>
258.205

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Aluminum potassium sulfate (KAl(SO4)2)

>  <TestSubstance_CASRN>
10043-67-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
aluminum potassium sulfate

>  <STRUCTURE_SMILES>
O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]

>  <STRUCTURE_InChI>
InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2

>  <STRUCTURE_InChIKey>
GRLPQNLYRHEGIJ-MHPHYJPNCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6946;GSE7066;GSE10308

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7066;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10308

$$$$

 26 28  0  0  0  0  0  0  0  0999 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
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    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
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   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  3  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
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 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
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 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>
56080

>  <DSSTox_CID>
2292

>  <DSSTox_Generic_SID>
22292

>  <DSSTox_FileID>
876_GEOGSE_v1a

>  <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 (1R,S), (3R,S) 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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7955

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7955

$$$$

 30 32  0  0  1  0  0  0  0  0999 V2000
    4.1832   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498   -2.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0498   -2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   -2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -5.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -2.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5663   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996   -2.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8332    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -0.8333    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2995   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2995   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4995   -2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4328   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -3.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -3.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  6  0  0  0
  2 29  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 30  1  1  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
 10  9  1  1  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  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
56081

>  <DSSTox_CID>
381

>  <DSSTox_Generic_SID>
20381

>  <DSSTox_FileID>
877_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H19Br2NO3

>  <STRUCTURE_MolecularWeight>
505.1992

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
deltamethrin

>  <TestSubstance_CASRN>
52918-63-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(S)-cyano[3-(phenyloxy)phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate

>  <STRUCTURE_SMILES>
Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C

>  <STRUCTURE_Parent_SMILES>
Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C

>  <STRUCTURE_InChI>
InChI=1/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

>  <STRUCTURE_InChIKey>
OWZREIFADZCYQD-NSHGMRRFBN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7955

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7955

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.1476   -3.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -3.1476    0.0000 Br  0  0  0  0  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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
56082

>  <DSSTox_CID>
164

>  <DSSTox_Generic_SID>
20164

>  <DSSTox_FileID>
878_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H10Br2O2

>  <STRUCTURE_MolecularWeight>
261.9397

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2,2-Bis(bromomethyl)-1,3-propanediol

>  <TestSubstance_CASRN>
3296-90-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol

>  <STRUCTURE_SMILES>
OCC(CO)(CBr)CBr

>  <STRUCTURE_Parent_SMILES>
OCC(CO)(CBr)CBr

>  <STRUCTURE_InChI>
InChI=1/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

>  <STRUCTURE_InChIKey>
CHUGKEQJSLOLHL-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -4.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -4.6073    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
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
56083

>  <DSSTox_CID>
885

>  <DSSTox_Generic_SID>
20885

>  <DSSTox_FileID>
879_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H7NO2

>  <STRUCTURE_MolecularWeight>
101.1039

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N-Methylolacrylamide

>  <TestSubstance_CASRN>
924-42-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N-(hydroxymethyl)acrylamide

>  <STRUCTURE_SMILES>
O=C(NCO)C=C

>  <STRUCTURE_Parent_SMILES>
O=C(NCO)C=C

>  <STRUCTURE_InChI>
InChI=1/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)/f/h5H

>  <STRUCTURE_InChIKey>
CNCOEDDPFOAUMB-JSWHHWTPCO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 Br  0  0  0  0  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
M  END
>  <DSSTox_RID>
56084

>  <DSSTox_CID>
415

>  <DSSTox_Generic_SID>
20415

>  <DSSTox_FileID>
880_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H4Br2

>  <STRUCTURE_MolecularWeight>
187.8612

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,2,Dibromoethane

>  <TestSubstance_CASRN>
106-93-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dibromoethane

>  <STRUCTURE_SMILES>
BrCCBr

>  <STRUCTURE_Parent_SMILES>
BrCCBr

>  <STRUCTURE_InChI>
InChI=1/C2H4Br2/c3-1-2-4/h1-2H2

>  <STRUCTURE_InChIKey>
PAAZPARNPHGIKF-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -2.6606    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
    1.1518   -0.6680    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
  5 10  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
M  END
>  <DSSTox_RID>
56085

>  <DSSTox_CID>
348

>  <DSSTox_Generic_SID>
20348

>  <DSSTox_FileID>
881_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H6O2

>  <STRUCTURE_MolecularWeight>
146.1427

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Coumarin

>  <TestSubstance_CASRN>
91-64-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2H-chromen-2-one

>  <STRUCTURE_SMILES>
O=C1OC2=C(C=CC=C2)C=C1

>  <STRUCTURE_Parent_SMILES>
O=C1OC2=C(C=CC=C2)C=C1

>  <STRUCTURE_InChI>
InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

>  <STRUCTURE_InChIKey>
ZYGHJZDHTFUPRJ-UHFFFAOYAC

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -2.3082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9956   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -3.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1574    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 13  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 12  1  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
56086

>  <DSSTox_CID>
963

>  <DSSTox_Generic_SID>
20963

>  <DSSTox_FileID>
882_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H6N2O4

>  <STRUCTURE_MolecularWeight>
182.1335

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
4-Nitroanthranilic acid

>  <TestSubstance_CASRN>
619-17-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-4-nitrobenzoic acid

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

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

>  <STRUCTURE_InChI>
InChI=1/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)/f/h10H

>  <STRUCTURE_InChIKey>
UEALKTCRMBVTFN-KZFATGLACR

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
56087

>  <DSSTox_CID>
308

>  <DSSTox_Generic_SID>
20308

>  <DSSTox_FileID>
883_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H7Cl2N

>  <STRUCTURE_MolecularWeight>
164.0325

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
2-Chloromethylpyridine hydrochloride

>  <TestSubstance_CASRN>
6959-47-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [4377-33-7]

>  <STRUCTURE_ChemicalName_IUPAC>
2-(chloromethyl)pyridine hydrochloride

>  <STRUCTURE_SMILES>
ClCC1=NC=CC=C1.Cl

>  <STRUCTURE_Parent_SMILES>
ClCC1=NC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H

>  <STRUCTURE_InChIKey>
JPMRGPPMXHGKRO-UHFFFAOYAD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56088

>  <DSSTox_CID>
791

>  <DSSTox_Generic_SID>
20791

>  <DSSTox_FileID>
884_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6116

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116

$$$$

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M  END
>  <DSSTox_RID>
56089

>  <DSSTox_CID>
21095

>  <DSSTox_Generic_SID>
41095

>  <DSSTox_FileID>
885_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H32O2S

>  <STRUCTURE_MolecularWeight>
360.5533

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PHS11A

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4S)-1-methylidene-3-undecyl-3,4-dihydro-1H-isothiochromene-4-carboxylic acid

>  <STRUCTURE_SMILES>
O[C@]([C@@H]([C@H](CCCCCCCCCCC)S2)C1=CC=CC=C1C2=C)=O

>  <STRUCTURE_Parent_SMILES>
O[C@]([C@@H]([C@H](CCCCCCCCCCC)S2)C1=CC=CC=C1C2=C)=O

>  <STRUCTURE_InChI>
InChI=1/C22H32O2S/c1-3-4-5-6-7-8-9-10-11-16-20-21(22(23)24)19-15-13-12-14-18(19)17(2)25-20/h12-15,20-21H,2-11,16H2,1H3,(H,23,24)/t20-,21+/m0/s1/f/h23H

>  <STRUCTURE_InChIKey>
BHPZNHWEEXLWAF-WHESYGNZDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE6403

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6403

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56090

>  <DSSTox_Generic_SID>
40871

>  <DSSTox_FileID>
886_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Interleukin 12 (IL-12)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2770

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770

$$$$

 26 30  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56091

>  <DSSTox_CID>
10956

>  <DSSTox_Generic_SID>
30956

>  <DSSTox_FileID>
887_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H16N2O4

>  <STRUCTURE_MolecularWeight>
348.352

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
camptothecin

>  <TestSubstance_CASRN>
7689-03-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

>  <STRUCTURE_SMILES>
O=C1N3C(C2=NC(C=CC=C5)=C5C=C2C3)=CC([C@@](CC)4O)=C1COC4=O

>  <STRUCTURE_Parent_SMILES>
O=C1N3C(C2=NC(C=CC=C5)=C5C=C2C3)=CC([C@@](CC)4O)=C1COC4=O

>  <STRUCTURE_InChI>
InChI=1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

>  <STRUCTURE_InChIKey>
VSJKWCGYPAHWDS-FQEVSTJZBY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE2451;GSE1417

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2451;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1417

$$$$

  6  4  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
56092

>  <DSSTox_CID>
21100

>  <DSSTox_Generic_SID>
41100

>  <DSSTox_FileID>
888_GEOGSE_v1a

>  <STRUCTURE_Formula>
H2AsKO4

>  <STRUCTURE_MolecularWeight>
180.0334

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Potassium Arsenate

>  <TestSubstance_CASRN>
7784-41-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
potassium dihydrogen arsenate

>  <STRUCTURE_SMILES>
O=[As](O)(O)[O-].[K+]

>  <STRUCTURE_InChI>
InChI=1/AsH3O4.K/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1/fAsH2O4.K/h2-3H;/q-1;m

>  <STRUCTURE_InChIKey>
GVPLVOGUVQAPNJ-FIOHTHOFCM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10425

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10425

$$$$

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M  END
>  <DSSTox_RID>
56093

>  <DSSTox_CID>
21009

>  <DSSTox_Generic_SID>
41009

>  <DSSTox_FileID>
889_GEOGSE_v1a

>  <STRUCTURE_Formula>
C72H101N17O26

>  <STRUCTURE_MolecularWeight>
1620.6706

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Daptomycin

>  <TestSubstance_CASRN>
103060-53-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine

>  <STRUCTURE_SMILES>
O=C(O[C@H](C)[C@H](NC([C@H](CC(O)=O)NC([C@@H](NC([C@@H](NC(CCCCCCCCC)=O)CC2=CNC3=C2C=CC=C3)=O)CC(N)=O)=O)=O)C(NC1)=O)[C@H](CC(C4=C(N)C=CC=C4)=O)NC([C@@H](NC([C@@H](CO)NC(CNC([C@H](CC(O)=O)NC([C@@H](C)NC([C@H](CC(O)=O)NC([C@@H](NC1=O)CCCN)=O)=O)=O)=O)=O)=O)[C@H](C)CC(O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@H](C)[C@H](NC([C@H](CC(O)=O)NC([C@@H](NC([C@@H](NC(CCCCCCCCC)=O)CC2=CNC3=C2C=CC=C3)=O)CC(N)=O)=O)=O)C(NC1)=O)[C@H](CC(C4=C(N)C=CC=C4)=O)NC([C@@H](NC([C@@H](CO)NC(CNC([C@H](CC(O)=O)NC([C@@H](C)NC([C@H](CC(O)=O)NC([C@@H](NC1=O)CCCN)=O)=O)=O)=O)=O)=O)[C@H](C)CC(O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1/f/h77-89,96,98,100,102H,75H2

>  <STRUCTURE_InChIKey>
DOAKLVKFURWEDJ-WAPNNJSTDY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE9494

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9494

$$$$

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M  END
>  <DSSTox_RID>
56094

>  <DSSTox_CID>
16772

>  <DSSTox_Generic_SID>
36772

>  <DSSTox_FileID>
890_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H4O4

>  <STRUCTURE_MolecularWeight>
116.0733

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Succinate

>  <TestSubstance_CASRN>
56-14-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
anion

>  <STRUCTURE_ChemicalName_IUPAC>
succinate

>  <STRUCTURE_SMILES>
O=C(CCC([O-])=O)[O-]

>  <STRUCTURE_Parent_SMILES>
O=C(CCC([O-])=O)[O-]

>  <STRUCTURE_InChI>
InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2

>  <STRUCTURE_InChIKey>
KDYFGRWQOYBRFD-VEZUDAKPCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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    0.6608   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9466    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -2.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -1.1458    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  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
M  END
>  <DSSTox_RID>
56095

>  <DSSTox_CID>
20950

>  <DSSTox_Generic_SID>
40950

>  <DSSTox_FileID>
891_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H4ClN3O

>  <STRUCTURE_MolecularWeight>
157.5578

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5-chloropyrazinamide (5Cl-PZA)

>  <TestSubstance_CASRN>
21279-64-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-chloropyrazine-2-carboxamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C5H4ClN3O/c6-4-2-8-3(1-9-4)5(7)10/h1-2H,(H2,7,10)/f/h7H2

>  <STRUCTURE_InChIKey>
GFEFMHWOSWUJSO-IAUQMDSZCF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.6574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
56096

>  <DSSTox_CID>
1709

>  <DSSTox_Generic_SID>
21709

>  <DSSTox_FileID>
892_GEOGSE_v1a

>  <STRUCTURE_Formula>
C7H7NO

>  <STRUCTURE_MolecularWeight>
121.1366

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Benzamide (BZA)

>  <TestSubstance_CASRN>
55-21-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
benzamide

>  <STRUCTURE_SMILES>
C1=CC=CC=C1C(=O)N

>  <STRUCTURE_Parent_SMILES>
C1=CC=CC=C1C(=O)N

>  <STRUCTURE_InChI>
InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2

>  <STRUCTURE_InChIKey>
KXDAEFPNCMNJSK-FSHFIPFOCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.1542    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
    1.9965   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.3037    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  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
M  END
>  <DSSTox_RID>
56097

>  <DSSTox_CID>
929

>  <DSSTox_Generic_SID>
20929

>  <DSSTox_FileID>
893_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6N2O

>  <STRUCTURE_MolecularWeight>
122.1246

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nicotinamide (Nam)

>  <TestSubstance_CASRN>
98-92-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
nicotinamide

>  <STRUCTURE_SMILES>
NC(=O)C1=CC=CN=C1

>  <STRUCTURE_Parent_SMILES>
NC(=O)C1=CC=CN=C1

>  <STRUCTURE_InChI>
InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2

>  <STRUCTURE_InChIKey>
DFPAKSUCGFBDDF-IAUQMDSZCD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.1542    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
    1.9965   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.3037    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  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
M  END
>  <DSSTox_RID>
56098

>  <DSSTox_CID>
1215

>  <DSSTox_Generic_SID>
21215

>  <DSSTox_FileID>
894_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H5N3O

>  <STRUCTURE_MolecularWeight>
123.1127

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pyrazinamide (PZA)

>  <TestSubstance_CASRN>
98-96-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
pyrazine-2-carboxamide

>  <STRUCTURE_SMILES>
NC(=O)C1=NC=CN=C1

>  <STRUCTURE_Parent_SMILES>
NC(=O)C1=NC=CN=C1

>  <STRUCTURE_InChI>
InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2

>  <STRUCTURE_InChIKey>
IPEHBUMCGVEMRF-MDVJYLRGCE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 33 34  0  0  0  0  0  0  0  0999 V2000
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    3.4525   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8261   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -4.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8261   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0504   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1332   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -6.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -6.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 29  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 14  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <DSSTox_RID>
56099

>  <DSSTox_CID>
21152

>  <DSSTox_Generic_SID>
41152

>  <DSSTox_FileID>
895_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H38N2O4

>  <STRUCTURE_MolecularWeight>
454.6016

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Verapamil

>  <TestSubstance_CASRN>
52-53-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

>  <STRUCTURE_SMILES>
N#CC(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)(C(C)C)C1=CC=C(OC)C(OC)=C1

>  <STRUCTURE_Parent_SMILES>
N#CC(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)(C(C)C)C1=CC=C(OC)C(OC)=C1

>  <STRUCTURE_InChI>
InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

>  <STRUCTURE_InChIKey>
SGTNSNPWRIOYBX-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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   11.7287   -1.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0553   -3.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -1.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8931   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7802   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.3328    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  6  0  0  0
  2  3  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
56100

>  <DSSTox_CID>
20995

>  <DSSTox_Generic_SID>
40995

>  <DSSTox_FileID>
896_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H17NO3

>  <STRUCTURE_MolecularWeight>
223.2683

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cerulenin

>  <TestSubstance_CASRN>
17397-89-6

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide

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

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

>  <STRUCTURE_InChI>
InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2

>  <STRUCTURE_InChIKey>
GVEZIHKRYBHEFX-UVSBBHNUDD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
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    5.7531   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -3.9851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4533   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9891    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  4  1  0  0  0  0
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  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
56101

>  <DSSTox_CID>
577

>  <DSSTox_Generic_SID>
20577

>  <DSSTox_FileID>
897_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H10N2S

>  <STRUCTURE_MolecularWeight>
166.2434

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethionamide

>  <TestSubstance_CASRN>
536-33-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-ethylpyridine-4-carbothioamide

>  <STRUCTURE_SMILES>
NC(=S)C1=CC(=NC=C1)CC

>  <STRUCTURE_Parent_SMILES>
NC(=S)C1=CC(=NC=C1)CC

>  <STRUCTURE_InChI>
InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2

>  <STRUCTURE_InChIKey>
AEOCXXJPGCBFJA-JSGPKCTECX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6545   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.0000    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  9  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
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
56102

>  <DSSTox_CID>
755

>  <DSSTox_Generic_SID>
20755

>  <DSSTox_FileID>
898_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H7N3O

>  <STRUCTURE_MolecularWeight>
137.1393

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Isoniazid (INH)

>  <TestSubstance_CASRN>
54-85-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
isonicotinohydrazide

>  <STRUCTURE_SMILES>
O=C(C1=CC=NC=C1)NN

>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC=NC=C1)NN

>  <STRUCTURE_InChI>
InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H

>  <STRUCTURE_InChIKey>
QRXWMOHMRWLFEY-BGGKNDAXCZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.0373   -1.8487    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1899   -3.1716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   -4.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6981    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  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
56103

>  <DSSTox_CID>
21139

>  <DSSTox_Generic_SID>
41139

>  <DSSTox_FileID>
899_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H16O2S

>  <STRUCTURE_MolecularWeight>
224.3192

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thiolactomycin (TLM)

>  <TestSubstance_CASRN>
82079-32-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
4-hydroxy-3,5-dimethyl-5-[(2E)-3-methylpenta-2,4-dien-1-yl]thiophen-2(5H)-one

>  <STRUCTURE_SMILES>
O=C1SC(C/C=C(C)/C=C)(C)C(O)=C1C

>  <STRUCTURE_Parent_SMILES>
O=C1SC(C/C=C(C)/C=C)(C)C(O)=C1C

>  <STRUCTURE_InChI>
InChI=1/C12H16O2S/c1-5-8(2)6-7-12(4)10(13)9(3)11(14)15-12/h5-6,13H,1,7H2,2-4H3/b8-6+

>  <STRUCTURE_InChIKey>
HOSINTRFPISPOJ-SOFGYWHQBQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56104

>  <DSSTox_Generic_SID>
40838

>  <DSSTox_FileID>
900_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Diamine NIH109

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56105

>  <DSSTox_Generic_SID>
40839

>  <DSSTox_FileID>
901_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Diamine NIH241

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56106

>  <DSSTox_Generic_SID>
40840

>  <DSSTox_FileID>
902_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Diamine NIH59

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
insufficient information to determine test substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.6207   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -1.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  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
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
56107

>  <DSSTox_CID>
21072

>  <DSSTox_Generic_SID>
41072

>  <DSSTox_FileID>
903_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H20N2

>  <STRUCTURE_MolecularWeight>
144.2578

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
N,N'-diisopropylethylenediamine (DIPED)

>  <TestSubstance_CASRN>
4013-94-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-di(propan-2-yl)ethane-1,2-diamine

>  <STRUCTURE_SMILES>
CC(C)NCCNC(C)C

>  <STRUCTURE_Parent_SMILES>
CC(C)NCCNC(C)C

>  <STRUCTURE_InChI>
InChI=1/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3

>  <STRUCTURE_InChIKey>
MFIGJRRHGZYPDD-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
ReferenceANDTreatment

>  <Experiment_Accession>
GSE1642;GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 14 13  0  0  1  0  0  0  0  0999 V2000
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    9.2138   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -1.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0621   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104   -2.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -2.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3035   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.9902    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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
M  END
>  <DSSTox_RID>
56108

>  <DSSTox_CID>
3006

>  <DSSTox_Generic_SID>
23006

>  <DSSTox_FileID>
904_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H24N2O2

>  <STRUCTURE_MolecularWeight>
204.3098

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ethambutol (EMB)

>  <TestSubstance_CASRN>
74-55-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol

>  <STRUCTURE_SMILES>
OC[C@H](CC)NCCN[C@H](CO)CC

>  <STRUCTURE_Parent_SMILES>
OC[C@H](CC)NCCN[C@H](CO)CC

>  <STRUCTURE_InChI>
InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

>  <STRUCTURE_InChIKey>
AEUTYOVWOVBAKS-UWVGGRQHBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

 26 28  0  0  1  0  0  0  0  0999 V2000
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    7.1116   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -2.6836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
56109

>  <DSSTox_CID>
2780

>  <DSSTox_Generic_SID>
22780

>  <DSSTox_FileID>
905_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H17N3O4S

>  <STRUCTURE_MolecularWeight>
347.3889

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cephalexin

>  <TestSubstance_CASRN>
15686-71-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1/f/h18,22H

>  <STRUCTURE_InChIKey>
ZAIPMKNFIOOWCQ-KPHHXKKPDB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56110

>  <DSSTox_CID>
21060

>  <DSSTox_Generic_SID>
41060

>  <DSSTox_FileID>
906_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H20FN3O4

>  <STRUCTURE_MolecularWeight>
361.3675

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Levofloxacin

>  <TestSubstance_CASRN>
100986-85-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

>  <STRUCTURE_SMILES>
O=C2C(C=C4F)=C(N3C=C2C(O)=O)C(OC[C@@H]3C)=C4N1CCN(C)CC1

>  <STRUCTURE_Parent_SMILES>
O=C2C(C=C4F)=C(N3C=C2C(O)=O)C(OC[C@@H]3C)=C4N1CCN(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1/f/h24H

>  <STRUCTURE_InChIKey>
GSDSWSVVBLHKDQ-QVNXLTHBDA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56111

>  <DSSTox_CID>
21085

>  <DSSTox_Generic_SID>
41085

>  <DSSTox_FileID>
907_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H20FN3O4

>  <STRUCTURE_MolecularWeight>
361.3675

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ofloxacin

>  <TestSubstance_CASRN>
82419-36-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

>  <STRUCTURE_SMILES>
O=C1C(C(O)=O)=CN3C2=C1C=C(F)C(N4CCN(C)CC4)=C2OCC3C

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(O)=O)=CN3C2=C1C=C(F)C(N4CCN(C)CC4)=C2OCC3C

>  <STRUCTURE_InChI>
InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h24H

>  <STRUCTURE_InChIKey>
GSDSWSVVBLHKDQ-LQFNOIFHCT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56112

>  <DSSTox_CID>
2586

>  <DSSTox_Generic_SID>
22586

>  <DSSTox_FileID>
908_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H43N5O13

>  <STRUCTURE_MolecularWeight>
585.6025

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Amikacin

>  <TestSubstance_CASRN>
37517-28-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

>  <STRUCTURE_SMILES>
NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O

>  <STRUCTURE_Parent_SMILES>
NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O

>  <STRUCTURE_InChI>
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1/f/h27H

>  <STRUCTURE_InChIKey>
LKCWBDHBTVXHDL-VLZSSAFWDT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56113

>  <DSSTox_CID>
21117

>  <DSSTox_Generic_SID>
41117

>  <DSSTox_FileID>
909_GEOGSE_v1a

>  <STRUCTURE_Formula>
C41H76N2O15

>  <STRUCTURE_MolecularWeight>
837.0465

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Roxithromycin

>  <TestSubstance_CASRN>
80214-83-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one

>  <STRUCTURE_SMILES>
O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)/C2=N/OCOCCOC)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H](N(C)C)C[C@@H](C)O1

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)/C2=N/OCOCCOC)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H](N(C)C)C[C@@H](C)O1

>  <STRUCTURE_InChI>
InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

>  <STRUCTURE_InChIKey>
RXZBMPWDPOLZGW-XMRMVWPWBP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56114

>  <DSSTox_CID>
1715

>  <DSSTox_Generic_SID>
21715

>  <DSSTox_FileID>
910_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H8O2

>  <STRUCTURE_MolecularWeight>
172.18

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
menadione

>  <TestSubstance_CASRN>
58-27-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-methylnaphthalene-1,4-dione

>  <STRUCTURE_SMILES>
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O

>  <STRUCTURE_Parent_SMILES>
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O

>  <STRUCTURE_InChI>
InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

>  <STRUCTURE_InChIKey>
MJVAVZPDRWSRRC-UHFFFAOYAY

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56115

>  <DSSTox_CID>
2839

>  <DSSTox_Generic_SID>
22839

>  <DSSTox_FileID>
911_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H22Cl2N4

>  <STRUCTURE_MolecularWeight>
473.3964

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
clofazimine

>  <TestSubstance_CASRN>
2030-63-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3Z)-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-3,5-dihydrophenazin-2-amine

>  <STRUCTURE_SMILES>
C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5

>  <STRUCTURE_Parent_SMILES>
C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5

>  <STRUCTURE_InChI>
InChI=1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24-

>  <STRUCTURE_InChIKey>
WDQPAMHFFCXSNU-KRUMMXJUBA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56116

>  <DSSTox_CID>
3817

>  <DSSTox_Generic_SID>
23817

>  <DSSTox_FileID>
912_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H22N2

>  <STRUCTURE_MolecularWeight>
206.3272

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dicyclohexyl-carboxydilmide (DCCD)

>  <TestSubstance_CASRN>
538-75-0

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N,N'-dicyclohexylcarbodiimide

>  <STRUCTURE_SMILES>
N(=C=N\C1CCCCC1)\C2CCCCC2

>  <STRUCTURE_Parent_SMILES>
N(=C=N\C1CCCCC1)\C2CCCCC2

>  <STRUCTURE_InChI>
InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2

>  <STRUCTURE_InChIKey>
QOSSAOTZNIDXMA-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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    2.6600    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
56117

>  <DSSTox_CID>
4268

>  <DSSTox_Generic_SID>
24268

>  <DSSTox_FileID>
913_GEOGSE_v1a

>  <STRUCTURE_Formula>
CKN

>  <STRUCTURE_MolecularWeight>
65.1157

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt K

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Potassium Cyanide

>  <TestSubstance_CASRN>
151-50-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
potassium cyanide

>  <STRUCTURE_SMILES>
[K+].[C-]#N

>  <STRUCTURE_InChI>
InChI=1/CN.K/c1-2;/q-1;+1

>  <STRUCTURE_InChIKey>
NNFCIKHAZHQZJG-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56118

>  <DSSTox_CID>
21150

>  <DSSTox_Generic_SID>
41150

>  <DSSTox_FileID>
914_GEOGSE_v1a

>  <STRUCTURE_Formula>
C54H90N6O18

>  <STRUCTURE_MolecularWeight>
1111.3218

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Valinomycin

>  <TestSubstance_CASRN>
2001-95-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3,15,27-trimethyl-6,9,12,18,21,24,30,33,36-nona(propan-2-yl)-1,4,10,16,22,28-hexaoxa-7,13,19,25,31,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

>  <STRUCTURE_SMILES>
O=C1NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC(C(C)C)C(NC(C(C)C)C(OC(C)C(OC(C(C)C)C(NC(C(C)C)C(NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC1C(C)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C1NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC(C(C)C)C(NC(C(C)C)C(OC(C)C(OC(C(C)C)C(NC(C(C)C)C(NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC1C(C)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)/f/h55-60H

>  <STRUCTURE_InChIKey>
MBXQOFMOLUBOIN-WNCLPGPPCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56119

>  <DSSTox_CID>
21079

>  <DSSTox_Generic_SID>
41079

>  <DSSTox_FileID>
915_GEOGSE_v1a

>  <STRUCTURE_Formula>
C40H68O11

>  <STRUCTURE_MolecularWeight>
724.9613

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Nigericin

>  <TestSubstance_CASRN>
28380-24-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid

>  <STRUCTURE_SMILES>
O=C(O)[C@H](C)[C@]1([H])O[C@](C[C@@]5([H])O[C@@]2([C@H](C)[C@H](OC)C5)O[C@@]([C@]3([H])O[C@@]([C@]4([H])O[C@]([C@]6([H])[C@@H](C)C[C@@H](C)[C@@](CO)(O)O6)([H])C[C@@H]4C)(C)CC3)(C)C[C@H]2C)([H])CC[C@@H]1C

>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](C)[C@]1([H])O[C@](C[C@@]5([H])O[C@@]2([C@H](C)[C@H](OC)C5)O[C@@]([C@]3([H])O[C@@]([C@]4([H])O[C@]([C@]6([H])[C@@H](C)C[C@@H](C)[C@@](CO)(O)O6)([H])C[C@@H]4C)(C)CC3)(C)C[C@H]2C)([H])CC[C@@H]1C

>  <STRUCTURE_InChI>
InChI=1/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1/f/h42H

>  <STRUCTURE_InChIKey>
DANUORFCFTYTSZ-FQBAICQSDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56120

>  <DSSTox_CID>
20990

>  <DSSTox_Generic_SID>
40990

>  <DSSTox_FileID>
916_GEOGSE_v1a

>  <STRUCTURE_Formula>
C9H5ClN4

>  <STRUCTURE_MolecularWeight>
204.6158

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Carbonyl cyanide Chlorophenylhydrazone (CCCP)

>  <TestSubstance_CASRN>
555-60-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
[2-(3-chlorophenyl)hydrazinylidene]propanedinitrile

>  <STRUCTURE_SMILES>
N#C/C(C#N)=N/NC1=CC(Cl)=CC=C1

>  <STRUCTURE_Parent_SMILES>
N#C/C(C#N)=N/NC1=CC(Cl)=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

>  <STRUCTURE_InChIKey>
UGTJLJZQQFGTJD-UHFFFAOYAQ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56121

>  <DSSTox_CID>
21017

>  <DSSTox_Generic_SID>
41017

>  <DSSTox_FileID>
917_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H10O2S2

>  <STRUCTURE_MolecularWeight>
154.251

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Dithiothreitol (DTT)

>  <TestSubstance_CASRN>
27565-41-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,3S)-1,4-disulfanylbutane-2,3-diol

>  <STRUCTURE_SMILES>
SC[C@@H](O)[C@@H](CS)O

>  <STRUCTURE_Parent_SMILES>
SC[C@@H](O)[C@@H](CS)O

>  <STRUCTURE_InChI>
InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1

>  <STRUCTURE_InChIKey>
VHJLVAABSRFDPM-QWWZWVQMBU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
56122

>  <DSSTox_CID>
6343

>  <DSSTox_Generic_SID>
26343

>  <DSSTox_FileID>
918_GEOGSE_v1a

>  <STRUCTURE_Formula>
C2H6OS

>  <STRUCTURE_MolecularWeight>
78.1334

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
b-mercaptoethanol

>  <TestSubstance_CASRN>
60-24-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-mercaptoethanol

>  <STRUCTURE_SMILES>
OCCS

>  <STRUCTURE_Parent_SMILES>
OCCS

>  <STRUCTURE_InChI>
InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2

>  <STRUCTURE_InChIKey>
DGVVWUTYPXICAM-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56123

>  <DSSTox_CID>
21115

>  <DSSTox_Generic_SID>
41115

>  <DSSTox_FileID>
919_GEOGSE_v1a

>  <STRUCTURE_Formula>
C47H64N4O12

>  <STRUCTURE_MolecularWeight>
877.0307

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Rifapentine

>  <TestSubstance_CASRN>
61379-65-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

>  <STRUCTURE_SMILES>
O=C1C(C(C(O)=C(/C=N/N5CCN(C6CCCC6)CC5)C(NC(\C(C)=C/C=C/[C@@H]4C)=O)=C3O)=C3C(O)=C2C)=C2O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]4O

>  <STRUCTURE_Parent_SMILES>
O=C1C(C(C(O)=C(/C=N/N5CCN(C6CCCC6)CC5)C(NC(\C(C)=C/C=C/[C@@H]4C)=O)=C3O)=C3C(O)=C2C)=C2O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]4O

>  <STRUCTURE_InChI>
InChI=1/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1/f/h49H

>  <STRUCTURE_InChIKey>
WDZCUPBHRAEYDL-XNWYDRTGDV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56124

>  <DSSTox_CID>
21162

>  <DSSTox_Generic_SID>
41162

>  <DSSTox_FileID>
920_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H6N2O8

>  <STRUCTURE_MolecularWeight>
330.206

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Methoxatin

>  <TestSubstance_CASRN>
72909-34-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

>  <STRUCTURE_SMILES>
O=C(O)C3=CC2=C(N3)C1=C(C(C2=O)=O)N=C(C(O)=O)C=C1C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)C3=CC2=C(N3)C1=C(C(C2=O)=O)N=C(C(O)=O)C=C1C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H

>  <STRUCTURE_InChIKey>
MMXZSJMASHPLLR-GYZVNBTLCJ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56125

>  <DSSTox_Generic_SID>
40970

>  <DSSTox_FileID>
921_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
ARP2

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56126

>  <DSSTox_Generic_SID>
40971

>  <DSSTox_FileID>
922_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
ARP4

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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56127

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41089

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>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
PA-1

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56128

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41090

>  <DSSTox_FileID>
924_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

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PA-21

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

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M  END
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56129

>  <DSSTox_CID>
21163

>  <DSSTox_Generic_SID>
41163

>  <DSSTox_FileID>
925_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H12F3N3O5

>  <STRUCTURE_MolecularWeight>
359.2574

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
PA-824

>  <TestSubstance_CASRN>
187235-37-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
(6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

>  <STRUCTURE_SMILES>
FC(F)(F)OC1=CC=C(CO[C@H]3CN2C=C([N+]([O-])=O)N=C2OC3)C=C1

>  <STRUCTURE_Parent_SMILES>
FC(F)(F)OC1=CC=C(CO[C@H]3CN2C=C([N+]([O-])=O)N=C2OC3)C=C1

>  <STRUCTURE_InChI>
InChI=1/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1

>  <STRUCTURE_InChIKey>
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>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56130

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41101

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>  <STRUCTURE_Shown>
no structure

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Procept 6776

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56131

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41102

>  <DSSTox_FileID>
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>  <STRUCTURE_Shown>
no structure

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Procept 6778

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

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information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

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>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56132

>  <DSSTox_CID>
2887

>  <DSSTox_Generic_SID>
22887

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C25H48N6O8

>  <STRUCTURE_MolecularWeight>
560.684

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Deferoxamine

>  <TestSubstance_CASRN>
70-51-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxybutanediamide

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

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

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
UBQYURCVBFRUQT-VEORKLDJCD

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
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40804

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unspecified or multiple forms

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>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

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20080429

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microarray

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Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

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M  END
>  <DSSTox_RID>
56134

>  <DSSTox_CID>
21177

>  <DSSTox_Generic_SID>
41177

>  <DSSTox_FileID>
930_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H9N3O

>  <STRUCTURE_MolecularWeight>
283.2836

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ascididemin (#111895)

>  <TestSubstance_CASRN>
114622-04-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
9H-quino[4,3,2-de][1,10]phenanthrolin-9-one

>  <STRUCTURE_SMILES>
O=C(C4=C3C2=NC=CC3=C5C(C=CC=C5)=N4)C1=C2N=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(C4=C3C2=NC=CC3=C5C(C=CC=C5)=N4)C1=C2N=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H

>  <STRUCTURE_InChIKey>
BTAIBIXHXSXUFN-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56135

>  <DSSTox_Generic_SID>
40972

>  <DSSTox_FileID>
931_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Ascididemin natural Product

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
organic extract of marine sponge containing ascididemin at stock conc of 9 mg/ml

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56136

>  <DSSTox_Generic_SID>
40806

>  <DSSTox_FileID>
932_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
#121940

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56137

>  <DSSTox_Generic_SID>
40807

>  <DSSTox_FileID>
933_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
#124196

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
unspecified or multiple forms

>  <ChemicalNote>
information on structure not available

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56138

>  <DSSTox_Generic_SID>
41164

>  <DSSTox_FileID>
934_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Natural Product

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
organic extract of marine sponge

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1642

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642

$$$$

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M  END
>  <DSSTox_RID>
56139

>  <DSSTox_CID>
21111

>  <DSSTox_Generic_SID>
41111

>  <DSSTox_FileID>
935_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H32O16

>  <STRUCTURE_MolecularWeight>
504.4371

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Raffinose

>  <TestSubstance_CASRN>
512-69-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H]1O

>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1

>  <STRUCTURE_InChIKey>
MUPFEKGTMRGPLJ-ZQSKZDJDBO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5027

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027

$$$$

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M  END
>  <DSSTox_RID>
56140

>  <DSSTox_CID>
3088

>  <DSSTox_Generic_SID>
23088

>  <DSSTox_FileID>
936_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H12O6

>  <STRUCTURE_MolecularWeight>
180.1559

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Galactose

>  <TestSubstance_CASRN>
59-23-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
D-galactopyranose

>  <STRUCTURE_SMILES>
O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O

>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O

>  <STRUCTURE_InChI>
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1

>  <STRUCTURE_InChIKey>
WQZGKKKJIJFFOK-SVZMEOIVBA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5027;GSE993

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE993

$$$$

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M  END
>  <DSSTox_RID>
56141

>  <DSSTox_CID>
659

>  <DSSTox_Generic_SID>
20659

>  <DSSTox_FileID>
937_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H9NO4

>  <STRUCTURE_MolecularWeight>
147.1293

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
l-Glutamic acid

>  <TestSubstance_CASRN>
56-86-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; d- form [6893-26-1]; dl form [617-65-2]

>  <STRUCTURE_ChemicalName_IUPAC>
L-glutamic acid

>  <STRUCTURE_SMILES>
O=C(O)CC[C@H](N)C(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O)CC[C@H](N)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H

>  <STRUCTURE_InChIKey>
WHUUTDBJXJRKMK-IQTGVIGADK

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9926

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926

$$$$

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M  END
>  <DSSTox_RID>
56142

>  <DSSTox_CID>
21107

>  <DSSTox_Generic_SID>
41107

>  <DSSTox_FileID>
938_GEOGSE_v1a

>  <STRUCTURE_Formula>
C4H12N2

>  <STRUCTURE_MolecularWeight>
88.1515

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
putrescine

>  <TestSubstance_CASRN>
110-60-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
butane-1,4-diamine

>  <STRUCTURE_SMILES>
NCCCCN

>  <STRUCTURE_Parent_SMILES>
NCCCCN

>  <STRUCTURE_InChI>
InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2

>  <STRUCTURE_InChIKey>
KIDHWZJUCRJVML-UHFFFAOYAX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9926

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000   -1.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -1.3571    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  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
56143

>  <DSSTox_CID>
20961

>  <DSSTox_Generic_SID>
40961

>  <DSSTox_FileID>
939_GEOGSE_v1a

>  <STRUCTURE_Formula>
C5H14N4

>  <STRUCTURE_MolecularWeight>
130.1915

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
agmatine

>  <TestSubstance_CASRN>
306-60-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-aminobutyl)guanidine

>  <STRUCTURE_SMILES>
N=C(N)NCCCCN

>  <STRUCTURE_Parent_SMILES>
N=C(N)NCCCCN

>  <STRUCTURE_InChI>
InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2

>  <STRUCTURE_InChIKey>
QYPPJABKJHAVHS-YJPMFKMBCX

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE9926

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926

$$$$

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    2.3011   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
56144

>  <DSSTox_CID>
20547

>  <DSSTox_Generic_SID>
40547

>  <DSSTox_FileID>
940_GEOGSE_v1a

>  <STRUCTURE_Formula>
C11H9NaO5S

>  <STRUCTURE_MolecularWeight>
276.2409

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
menadione (sodium bisulfite)

>  <TestSubstance_CASRN>
130-37-0

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [130-36-9]

>  <STRUCTURE_ChemicalName_IUPAC>
sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate

>  <STRUCTURE_SMILES>
[O-]S(C(CC1=O)(C)C(C2=C1C=CC=C2)=O)(=O)=O.[Na+]

>  <STRUCTURE_Parent_SMILES>
OS(C(CC1=O)(C)C(C2=C1C=CC=C2)=O)(=O)=O

>  <STRUCTURE_InChI>
InChI=1/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1/fC11H9O5S.Na/q-1;m

>  <STRUCTURE_InChIKey>
XDPFHGWVCTXHDX-CITPZRSLCV

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2085;GSE2100

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2085;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2100

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56145

>  <DSSTox_Generic_SID>
40925

>  <DSSTox_FileID>
941_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Vasopressin

>  <TestSubstance_CASRN>
9034-50-8

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE678

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE678

$$$$

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.9892   -2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
56146

>  <DSSTox_CID>
2361

>  <DSSTox_Generic_SID>
22361

>  <DSSTox_FileID>
942_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10919;GSE11842

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10919;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11842

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56147

>  <DSSTox_Generic_SID>
40626

>  <DSSTox_FileID>
943_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Thrombin

>  <TestSubstance_CASRN>
9002-04-4

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4919

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4919

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56148

>  <DSSTox_Generic_SID>
40909

>  <DSSTox_FileID>
944_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
recombinant interferon-alpha (IFN-alpha

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56149

>  <DSSTox_Generic_SID>
40899

>  <DSSTox_FileID>
945_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
pigment epithelium derived factor (PEDF)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56150

>  <DSSTox_Generic_SID>
40920

>  <DSSTox_FileID>
946_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
thrombospondin 1 (TSP-1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

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M  END
>  <DSSTox_RID>
56151

>  <DSSTox_CID>
21141

>  <DSSTox_Generic_SID>
41141

>  <DSSTox_FileID>
947_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H28ClNO6

>  <STRUCTURE_MolecularWeight>
401.8817

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
TNP-470 (TNP-470)

>  <TestSubstance_CASRN>
129298-91-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl (chloroacetyl)carbamate

>  <STRUCTURE_SMILES>
O=C(O[C@@H]1CC[C@]2(CO2)[C@]([C@@]3(C)O[C@@H]3C/C=C(C)/C)([H])[C@@H]1OC)NC(CCl)=O

>  <STRUCTURE_Parent_SMILES>
O=C(O[C@@H]1CC[C@]2(CO2)[C@]([C@@]3(C)O[C@@H]3C/C=C(C)/C)([H])[C@@H]1OC)NC(CCl)=O

>  <STRUCTURE_InChI>
InChI=1/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18?,19+/m1/s1/f/h21H

>  <STRUCTURE_InChIKey>
MSHZHSPISPJWHW-DNGMNHELDA

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56152

>  <DSSTox_Generic_SID>
40843

>  <DSSTox_FileID>
948_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
endostatin (ENDO)

>  <TestSubstance_CASRN>
187888-07-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56153

>  <DSSTox_Generic_SID>
40815

>  <DSSTox_FileID>
949_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
angiostatin (ANGIO)

>  <TestSubstance_CASRN>
86090-08-6

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE2177

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177

$$$$

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M  END
>  <DSSTox_RID>
56154

>  <DSSTox_CID>
4315

>  <DSSTox_Generic_SID>
24315

>  <DSSTox_FileID>
950_GEOGSE_v1a

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10408;GSE10410;GSE10409;GSE9387

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10408;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387

$$$$

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M  END
>  <DSSTox_RID>
56155

>  <DSSTox_CID>
4280

>  <DSSTox_Generic_SID>
24280

>  <DSSTox_FileID>
951_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H17Cl2N3O2

>  <STRUCTURE_MolecularWeight>
342.2204

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
propiconazole (ppz)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10410;GSE10409;GSE9387

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387

$$$$

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M  END
>  <DSSTox_RID>
56156

>  <DSSTox_CID>
21145

>  <DSSTox_Generic_SID>
41145

>  <DSSTox_FileID>
952_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H15F3N4O3

>  <STRUCTURE_MolecularWeight>
416.3533

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Trovafloxacin

>  <TestSubstance_CASRN>
147059-72-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

>  <STRUCTURE_SMILES>
FC1=CC(F)=CC=C1N(C=C3C(O)=O)C2=NC(N4C[C@@]5([H])[C@@]([C@@H]5N)([H])C4)=C(F)C=C2C3=O

>  <STRUCTURE_Parent_SMILES>
FC1=CC(F)=CC=C1N(C=C3C(O)=O)C2=NC(N4C[C@@]5([H])[C@@]([C@@H]5N)([H])C4)=C(F)C=C2C3=O

>  <STRUCTURE_InChI>
InChI=1/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+/f/h29H

>  <STRUCTURE_InChIKey>
WVPSKSLAZQPAKQ-OTBQJPJWDO

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9166

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9166

$$$$

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    2.3098   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -2.0055    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 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
56157

>  <DSSTox_CID>
17136

>  <DSSTox_Generic_SID>
37136

>  <DSSTox_FileID>
953_GEOGSE_v1a

>  <STRUCTURE_Formula>
N2O8U

>  <STRUCTURE_MolecularWeight>
394.0375

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Uranyl nitrate (UN)

>  <TestSubstance_CASRN>
10102-06-4

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
bis(nitrato-kO)(dioxo)uranium

>  <STRUCTURE_SMILES>
[O-][N+](O[U](=O)(O[N+]([O-])=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/2NO3.2O.U/c2*2-1(3)4;;;/q2*-1;;;+2/rN2O8U/c3-1(4)9-11(7,8)10-2(5)6

>  <STRUCTURE_InChIKey>
ZYEWBKAZYICUMJ-UHMJGHFOAB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE1465;GSE11797

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11797

$$$$

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.3252   -1.1339    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9831   -2.3004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.1479    0.0000 N   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
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
56158

>  <DSSTox_CID>
9668

>  <DSSTox_Generic_SID>
29668

>  <DSSTox_FileID>
954_GEOGSE_v1a

>  <STRUCTURE_Formula>
H4N2O3

>  <STRUCTURE_MolecularWeight>
80.0434

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Ammonium nitrate (NH4NO3)

>  <TestSubstance_CASRN>
6484-52-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
ammonium nitrate

>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O.[NH4+]

>  <STRUCTURE_InChI>
InChI=1/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1/fNO3.H4N/h;1H/qm;+1

>  <STRUCTURE_InChIKey>
DVARTQFDIMZBAA-FPJXXKFZCS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9258

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9258

$$$$

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 N   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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
56159

>  <DSSTox_CID>
1426

>  <DSSTox_Generic_SID>
21426

>  <DSSTox_FileID>
955_GEOGSE_v1a

>  <STRUCTURE_Formula>
CH4N2O

>  <STRUCTURE_MolecularWeight>
60.0553

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Urea

>  <TestSubstance_CASRN>
57-13-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
urea

>  <STRUCTURE_SMILES>
C(N)(N)=O

>  <STRUCTURE_Parent_SMILES>
C(N)(N)=O

>  <STRUCTURE_InChI>
InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2

>  <STRUCTURE_InChIKey>
XSQUKJJJFZCRTK-UBUOBULFCP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE9258

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9258

$$$$

  7  6  0  0  0  0  0  0  0  0999 V2000
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    1.1511   -0.6741    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.6741    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -2.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.0000    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
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
56160

>  <DSSTox_CID>
3806

>  <DSSTox_Generic_SID>
23806

>  <DSSTox_FileID>
956_GEOGSE_v1a

>  <STRUCTURE_Formula>
O5V2

>  <STRUCTURE_MolecularWeight>
181.88

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vanadium pentoxide

>  <TestSubstance_CASRN>
1314-62-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
Vanadium pentoxide

>  <STRUCTURE_SMILES>
O=[V](=O)O[V](=O)=O

>  <STRUCTURE_InChI>
InChI=1/5O.2V/rO5V2/c1-6(2)5-7(3)4

>  <STRUCTURE_InChIKey>
GNTDGMZSJNCJKK-HHIHJEONAP

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE5339

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5339

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56161

>  <DSSTox_Generic_SID>
40910

>  <DSSTox_FileID>
957_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
rituximab

>  <TestSubstance_CASRN>
174722-31-7

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE4351

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4351

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56162

>  <DSSTox_Generic_SID>
40412

>  <DSSTox_FileID>
958_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
alpha-secretase cleaved amyloid precursor protein (sAPPalpha)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1555

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1555

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56163

>  <DSSTox_Generic_SID>
40927

>  <DSSTox_FileID>
959_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
VI-28

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
chinese herbal mixture

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE1748

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1748

$$$$

 31 32  0  0  1  0  0  0  0  0999 V2000
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   17.3925   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2081   -3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236   -1.9533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4938   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6783   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6783   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4938   -3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7796   -3.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9223   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5742   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6338   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -0.6442    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  6  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
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  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56164

>  <DSSTox_CID>
6339

>  <DSSTox_Generic_SID>
26339

>  <DSSTox_FileID>
960_GEOGSE_v1a

>  <STRUCTURE_Formula>
C29H50O2

>  <STRUCTURE_MolecularWeight>
430.7061

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Vitamin E

>  <TestSubstance_CASRN>
59-02-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

>  <STRUCTURE_SMILES>
OC2=C(C)C1=C(C(C)=C2C)O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1

>  <STRUCTURE_Parent_SMILES>
OC2=C(C)C1=C(C(C)=C2C)O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1

>  <STRUCTURE_InChI>
InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

>  <STRUCTURE_InChIKey>
GVJHHUAWPYXKBD-IEOSBIPEBS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9363

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9363

$$$$

 12 12  0  0  1  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  6 10  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
56165

>  <DSSTox_CID>
3098

>  <DSSTox_Generic_SID>
23098

>  <DSSTox_FileID>
961_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H13NO5

>  <STRUCTURE_MolecularWeight>
179.1711

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Glucosamine

>  <TestSubstance_CASRN>
3416-24-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-2-deoxy-beta-D-glucopyranose

>  <STRUCTURE_SMILES>
O[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N

>  <STRUCTURE_InChI>
InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

>  <STRUCTURE_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNBG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE441

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE441

$$$$

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    0.0000   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -0.0649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -0.7134    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -2.6774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.1155   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2458   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -0.0649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
56166

>  <DSSTox_CID>
6314

>  <DSSTox_Generic_SID>
26314

>  <DSSTox_FileID>
962_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H8N2O2S2Zn

>  <STRUCTURE_MolecularWeight>
317.7217

>  <STRUCTURE_ChemicalType>
organometallic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Zinc pyrithione

>  <TestSubstance_CASRN>
13463-41-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1121-30-8]

>  <STRUCTURE_ChemicalName_IUPAC>
zinc bis(2-thioxopyridin-1(2H)-olate)

>  <STRUCTURE_SMILES>
[O-]N(C=CC=C1)C1=S.[O-]N(C=CC=C2)C2=S.[Zn+2]

>  <STRUCTURE_InChI>
InChI=1/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2/f2C5H4NOS.Zn/h2*8h;/q2*-1;m/rC10H8N2O2S2Zn/c13-11-7-3-1-5-9(11)15-17-16-10-6-2-4-8-12(10)14/h1-8H

>  <STRUCTURE_InChIKey>
OTPSWLRZXRHDNX-UMJAFZRACU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Media

>  <Experiment_Accession>
GSE9223

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9223

$$$$

 25 28  0  0  1  0  0  0  0  0999 V2000
    6.8353   -1.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8353   -2.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6931   -4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -5.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4176   -3.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5510   -2.9749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5510   -4.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -4.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -6.5343    0.0000 H   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 18  1  0  0  0  0
  1 20  1  1  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  1  0  0  0
  8  9  1  0  0  0  0
  8 22  1  6  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  6  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
>  <DSSTox_RID>
56167

>  <DSSTox_CID>
2378

>  <DSSTox_Generic_SID>
22378

>  <DSSTox_FileID>
963_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H32O2

>  <STRUCTURE_MolecularWeight>
292.4562

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
5alpha-androstane-3alpha,17beta-diol (3-diol)

>  <TestSubstance_CASRN>
1852-53-5

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; same 2D structure beta form [571-20-0]

>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,5alpha,17beta)-androstane-3,17-diol

>  <STRUCTURE_SMILES>
[C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C

>  <STRUCTURE_Parent_SMILES>
[C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C

>  <STRUCTURE_InChI>
InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

>  <STRUCTURE_InChIKey>
CBMYJHIOYJEBSB-KHOSGYARBM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8860

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8860

$$$$

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.9928   -2.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -3.1941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6519   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9900   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3124   -3.1941    0.0000 N   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  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 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
 16 17  3  0  0  0  0
M  END
>  <DSSTox_RID>
56168

>  <DSSTox_CID>
14141

>  <DSSTox_Generic_SID>
34141

>  <DSSTox_FileID>
964_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H13N3

>  <STRUCTURE_MolecularWeight>
223.2731

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Fadrozole

>  <TestSubstance_CASRN>
102676-47-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

>  <STRUCTURE_SMILES>
N#CC3=CC=C(C=C3)C(CCC2)N1C2=CN=C1

>  <STRUCTURE_Parent_SMILES>
N#CC3=CC=C(C=C3)C(CCC2)N1C2=CN=C1

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

>  <STRUCTURE_InChIKey>
CLPFFLWZZBQMAO-UHFFFAOYAZ

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10722

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10722

$$$$

 30 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.6463    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    4.9674   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.9869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4422   -3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6083   -2.6398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437   -3.3068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437   -0.6529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -0.6529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925   -1.3199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -3.3068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925   -2.6398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
56169

>  <DSSTox_CID>
17706

>  <DSSTox_Generic_SID>
37706

>  <DSSTox_FileID>
965_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8F17KO3S

>  <STRUCTURE_MolecularWeight>
538.22

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt K

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Perfluorooctane sulfonate (PFOS)

>  <TestSubstance_CASRN>
2795-39-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
parent [1763-23-1]

>  <STRUCTURE_ChemicalName_IUPAC>
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

>  <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.[K+]

>  <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.K/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);/q;+1/p-1/fC8F17O3S.K/q-1;m

>  <STRUCTURE_InChIKey>
WFRUBUQWJYMMRQ-GBFYYNCBCI

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10980

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10980

$$$$

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3570   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.6819    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0504   -3.0115    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.2610   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
56170

>  <DSSTox_CID>
22644

>  <DSSTox_Generic_SID>
42644

>  <DSSTox_FileID>
966_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H28O4

>  <STRUCTURE_MolecularWeight>
308.4125

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
phytoprostane A1 (PPA1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid

>  <STRUCTURE_SMILES>
O=C(C=C1)C(C1/C=C/C(O)CC)CCCCCCCC(O)=OO=C(C=C1)C(C1/C=C/C(O)CC)CCCCCCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(C=C1)C(C1/C=C/C(O)CC)CCCCCCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+/f/h21H

>  <STRUCTURE_InChIKey>
OXXJZDJLYSMGIQ-JANDURIDDO

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10732;GSE10749;GSE10719

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10732;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10749;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10719

$$$$

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.6004   -2.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6304   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6304   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3302   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  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
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 24  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
 23 24  2  0  0  0  0
M  END
>  <DSSTox_RID>
56171

>  <DSSTox_CID>
175

>  <DSSTox_Generic_SID>
20175

>  <DSSTox_FileID>
967_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H8Cl4N2O2

>  <STRUCTURE_MolecularWeight>
402.0589

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
1,4-bis[2-(3,5-dichloropyridyloxy)]benzene (TCPOBOP)

>  <TestSubstance_CASRN>
76150-91-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine)

>  <STRUCTURE_SMILES>
Clc3cc(Cl)cnc3Oc1ccc(cc1)Oc2ncc(Cl)cc2Cl

>  <STRUCTURE_Parent_SMILES>
Clc3cc(Cl)cnc3Oc1ccc(cc1)Oc2ncc(Cl)cc2Cl

>  <STRUCTURE_InChI>
InChI=1/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H

>  <STRUCTURE_InChIKey>
BAFKRPOFIYPKBQ-UHFFFAOYAW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12509;GSE12529

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12529

$$$$

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.3544   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -0.6724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0491   -2.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3842   -3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2543   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2543   -2.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -4.6426    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
  2  9  2  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  6  0  0  0
  6  4  1  6  0  0  0
  5 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
56172

>  <DSSTox_CID>
23705

>  <DSSTox_Generic_SID>
43705

>  <DSSTox_FileID>
968_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H28O3

>  <STRUCTURE_MolecularWeight>
292.4131

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
12-oxo-phytodienoic acid (OPDA)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid

>  <STRUCTURE_SMILES>
O=C1[C@H]([C@H](C=C1)CCCCCCCC(O)=O)C/C=C\CC

>  <STRUCTURE_Parent_SMILES>
O=C1[C@H]([C@H](C=C1)CCCCCCCC(O)=O)C/C=C\CC

>  <STRUCTURE_InChI>
InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1/f/h20H

>  <STRUCTURE_InChIKey>
PMTMAFAPLCGXGK-OFJIPWNVDL

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10732;GSE10749

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10732;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10749

$$$$

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.0000   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -3.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9863   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -2.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031   -2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  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  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>
56173

>  <DSSTox_CID>
23706

>  <DSSTox_Generic_SID>
43706

>  <DSSTox_FileID>
969_GEOGSE_v1a

>  <STRUCTURE_Formula>
C20H28O3

>  <STRUCTURE_MolecularWeight>
316.4345

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
15-deoxy-delta12,14-prostaglandin J2 (PGJ2)

>  <TestSubstance_CASRN>
87893-55-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid

>  <STRUCTURE_SMILES>
O=C(/C1=C/C=C/CCCCC)C=C[C@@H]1C\C=C/CCCC(O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(/C1=C/C=C/CCCCC)C=C[C@@H]1C\C=C/CCCC(O)=O

>  <STRUCTURE_InChI>
InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/f/h22H

>  <STRUCTURE_InChIKey>
VHRUMKCAEVRUBK-JEAVEMCADQ

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56174

>  <DSSTox_Generic_SID>
43703

>  <DSSTox_FileID>
970_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
8Br

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
insufficuent information to identify tested substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11449

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449

$$$$

 65 71  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56175

>  <DSSTox_CID>
22640

>  <DSSTox_Generic_SID>
42640

>  <DSSTox_FileID>
971_GEOGSE_v1a

>  <STRUCTURE_Formula>
C47H55ClF3N5O6S3

>  <STRUCTURE_MolecularWeight>
974.6127

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ABT-263

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({4-({(1R)-3-morpholin-4-yl-1-[(phenylsulfanyl)methyl]propyl}amino)-3-[(trifluoromethyl)sulfonyl]phenyl}sulfonyl)benzamide

>  <STRUCTURE_SMILES>
ClC1=CC=C(C2=C(CN3CCN(C4=CC=C(C(NS(C5=CC=C(N[C@H](CCN7CCOCC7)CSC6=CC=CC=C6)C(S(C(F)(F)F)(=O)=O)=C5)(=O)=O)=O)C=C4)CC3)CC(C)(C)CC2)C=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(C2=C(CN3CCN(C4=CC=C(C(NS(C5=CC=C(N[C@H](CCN7CCOCC7)CSC6=CC=CC=C6)C(S(C(F)(F)F)(=O)=O)=C5)(=O)=O)=O)C=C4)CC3)CC(C)(C)CC2)C=C1

>  <STRUCTURE_InChI>
InChI=1/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1/f/h53H

>  <STRUCTURE_InChIKey>
JLYAXFNOILIKPP-ROUIHMSQDE

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10841

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10841

$$$$

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M  END
>  <DSSTox_RID>
56176

>  <DSSTox_CID>
22641

>  <DSSTox_Generic_SID>
42641

>  <DSSTox_FileID>
972_GEOGSE_v1a

>  <STRUCTURE_Formula>
C42H45ClN6O5S2

>  <STRUCTURE_MolecularWeight>
813.4269

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
ABT-737

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide

>  <STRUCTURE_SMILES>
ClC1=CC=C(C2=C(CN3CCN(C4=CC=C(C(NS(C5=CC=C(N[C@H](CCN(C)C)CSC6=CC=CC=C6)C([N+]([O-])=O)=C5)(=O)=O)=O)C=C4)CC3)C=CC=C2)C=C1

>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(C2=C(CN3CCN(C4=CC=C(C(NS(C5=CC=C(N[C@H](CCN(C)C)CSC6=CC=CC=C6)C([N+]([O-])=O)=C5)(=O)=O)=O)C=C4)CC3)C=CC=C2)C=C1

>  <STRUCTURE_InChI>
InChI=1/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1/f/h45H

>  <STRUCTURE_InChIKey>
HPLNQCPCUACXLM-XCQVAURPDL

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10841

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10841

$$$$

  9  8  0  0  0  0  0  0  0  0999 V2000
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  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
56177

>  <DSSTox_CID>
23707

>  <DSSTox_Generic_SID>
43707

>  <DSSTox_FileID>
973_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H10OS2

>  <STRUCTURE_MolecularWeight>
162.273

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
allicin

>  <TestSubstance_CASRN>
539-86-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate

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

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

>  <STRUCTURE_InChI>
InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

>  <STRUCTURE_InChIKey>
JDLKFOPOAOFWQN-UHFFFAOYAO

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11856

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11856

$$$$

 21 22  0  0  1  0  0  0  0  0999 V2000
    1.7323   -2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  1  1  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
56178

>  <DSSTox_CID>
22636

>  <DSSTox_Generic_SID>
42636

>  <DSSTox_FileID>
974_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H18N2O7

>  <STRUCTURE_MolecularWeight>
302.2805

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Bicyclomycin

>  <TestSubstance_CASRN>
38129-37-2

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,6R)-6-hydroxy-5-methylidene-1-[(1R,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione

>  <STRUCTURE_SMILES>
O=C1[C@](NC2=O)(O)C(CCO[C@]2([C@H](O)[C@](O)(C)CO)N1)=C

>  <STRUCTURE_Parent_SMILES>
O=C1[C@](NC2=O)(O)C(CCO[C@]2([C@H](O)[C@](O)(C)CO)N1)=C

>  <STRUCTURE_InChI>
InChI=1/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10+,11-,12+/m1/s1/f/h13-14H

>  <STRUCTURE_InChIKey>
WOUDXEYYJPOSNE-LXKRQFLVDH

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10345

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10345

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56179

>  <DSSTox_Generic_SID>
42527

>  <DSSTox_FileID>
975_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
Black Raspberry Gel

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10174

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10174

$$$$

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.3055   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
56180

>  <DSSTox_CID>
23708

>  <DSSTox_Generic_SID>
43708

>  <DSSTox_FileID>
976_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H18ClN3O

>  <STRUCTURE_MolecularWeight>
327.808

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Brassinazole

>  <TestSubstance_CASRN>
224047-41-0

>  <TestSubstance_Description>
single chemical compound

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

>  <STRUCTURE_SMILES>
OC(C(CC3=CC=C(Cl)C=C3)N2C=NC=N2)(C)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
OC(C(CC3=CC=C(Cl)C=C3)N2C=NC=N2)(C)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3

>  <STRUCTURE_InChIKey>
YULDTPKHZNKFEY-UHFFFAOYAJ

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE11216

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11216

$$$$

 38 41  0  0  1  0  0  0  0  0999 V2000
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 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
56181

>  <DSSTox_CID>
2769

>  <DSSTox_Generic_SID>
22769

>  <DSSTox_FileID>
977_GEOGSE_v1a

>  <STRUCTURE_Formula>
C22H20N4O8S2

>  <STRUCTURE_MolecularWeight>
532.5462

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cefsulodin

>  <TestSubstance_CASRN>
62587-73-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; ammonium, zwitterion

>  <STRUCTURE_ChemicalName_IUPAC>
(6R,7R)-3-{[4-(aminocarbonyl)pyridinium-1-yl]methyl}-8-oxo-7-{[phenyl(sulfo)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

>  <STRUCTURE_SMILES>
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O

>  <STRUCTURE_Parent_SMILES>
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17?,21-/m1/s1/f/h24,32H,23H2

>  <STRUCTURE_InChIKey>
SYLKGLMBLAAGSC-KJUZAPTDDL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE10160;GSE10159;GSE10158

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10160;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10158

$$$$

 30 33  0  0  1  0  0  0  0  0999 V2000
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   14.0263   -3.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0833   -0.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 16  2  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
  3 30  1  6  0  0  0
  4  9  1  1  0  0  0
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  5 10  1  0  0  0  0
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 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
56182

>  <DSSTox_CID>
2782

>  <DSSTox_Generic_SID>
22782

>  <DSSTox_FileID>
978_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H17N3O4S2

>  <STRUCTURE_MolecularWeight>
415.486

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cephaloridine (CER)

>  <TestSubstance_CASRN>
50-59-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; zwitterion; ammonium

>  <STRUCTURE_ChemicalName_IUPAC>
(6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

>  <STRUCTURE_SMILES>
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O

>  <STRUCTURE_Parent_SMILES>
O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O

>  <STRUCTURE_InChI>
InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1/f/h20H

>  <STRUCTURE_InChIKey>
CZTQZXZIADLWOZ-ZUKAWQGZDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10034

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10034

$$$$

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4536   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9072   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7675   -3.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
56183

>  <DSSTox_CID>
21484

>  <DSSTox_Generic_SID>
41484

>  <DSSTox_FileID>
979_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H14O2

>  <STRUCTURE_MolecularWeight>
142.1956

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cis-3-hexenyl acetate (z3HAC)

>  <TestSubstance_CASRN>
3681-71-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3Z)-hex-3-en-1-yl acetate

>  <STRUCTURE_SMILES>
O=C(C)OCC\C=C/CC

>  <STRUCTURE_Parent_SMILES>
O=C(C)OCC\C=C/CC

>  <STRUCTURE_InChI>
InChI=1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-

>  <STRUCTURE_InChIKey>
NPFVOOAXDOBMCE-PLNGDYQABN

>  <Substance_modify_yyyymmdd>
20080825

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11955

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11955

$$$$

 36 39  0  0  1  0  0  0  0  0999 V2000
    7.8495   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -4.2205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1516   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495   -2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -4.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -5.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516   -6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187   -5.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516   -7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -8.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8495  -10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -9.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -8.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5474   -7.5618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1814   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6059   -6.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -4.5083    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
 20  5  1  1  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 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  0  0  0  0
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 19 30  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 31 36  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
56184

>  <DSSTox_CID>
22666

>  <DSSTox_Generic_SID>
42666

>  <DSSTox_FileID>
980_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H24F2N4O3

>  <STRUCTURE_MolecularWeight>
490.5013

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Compound E

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
N2-[(3,5-difluorophenyl)acetyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-L-alaninamide

>  <STRUCTURE_SMILES>
O=C(N[C@@H]2C(N(C)C(C=CC=C3)=C3C(C4=CC=CC=C4)=N2)=O)[C@@H](NC(CC1=CC(F)=CC(F)=C1)=O)C

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]2C(N(C)C(C=CC=C3)=C3C(C4=CC=CC=C4)=N2)=O)[C@@H](NC(CC1=CC(F)=CC(F)=C1)=O)C

>  <STRUCTURE_InChI>
InChI=1/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1/f/h30,32H

>  <STRUCTURE_InChIKey>
JNGZXGGOCLZBFB-LBHPXXMQDX

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE5716

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5716

$$$$

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.6457   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -3.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -1.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56185

>  <DSSTox_CID>
17645

>  <DSSTox_Generic_SID>
37645

>  <DSSTox_FileID>
981_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H12N2

>  <STRUCTURE_MolecularWeight>
232.2799

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cryptolepine

>  <TestSubstance_CASRN>
480-26-2

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-methyl-5H-indolo[3,2-b]quinoline

>  <STRUCTURE_SMILES>
CN3C2=C1C=CC=CC1=NC2=CC4=C3C=CC=C4

>  <STRUCTURE_Parent_SMILES>
CN3C2=C1C=CC=CC1=NC2=CC4=C3C=CC=C4

>  <STRUCTURE_InChI>
InChI=1/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3

>  <STRUCTURE_InChIKey>
KURWKDDWCJELSV-UHFFFAOYAH

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE12192

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12192

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
56186

>  <DSSTox_CID>
3985

>  <DSSTox_Generic_SID>
23985

>  <DSSTox_FileID>
982_GEOGSE_v1a

>  <STRUCTURE_Formula>
Cu

>  <STRUCTURE_MolecularWeight>
63.546

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemical

>  <TestSubstance_ChemicalName>
Cu

>  <TestSubstance_CASRN>
7440-50-8

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
copper

>  <STRUCTURE_SMILES>
[Cu]

>  <STRUCTURE_InChI>
InChI=1/Cu

>  <STRUCTURE_InChIKey>
RYGMFSIKBFXOCR-UHFFFAOYAN

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7668

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668

$$$$

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.3300    0.0000    0.0000 C   0  5  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
    2.2735   -0.0136    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
>  <DSSTox_RID>
56187

>  <DSSTox_CID>
4309

>  <DSSTox_Generic_SID>
24309

>  <DSSTox_FileID>
983_GEOGSE_v1a

>  <STRUCTURE_Formula>
CNNa

>  <STRUCTURE_MolecularWeight>
49.0072

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
cyanide

>  <TestSubstance_CASRN>
143-33-9

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
sodium cyanide

>  <STRUCTURE_SMILES>
[Na+].[C-]#N

>  <STRUCTURE_Parent_SMILES>
N#C

>  <STRUCTURE_InChI>
InChI=1/CN.Na/c1-2;/q-1;+1

>  <STRUCTURE_InChIKey>
MNWBNISUBARLIT-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10664

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10664

$$$$

 35 40  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56188

>  <DSSTox_CID>
23709

>  <DSSTox_Generic_SID>
43709

>  <DSSTox_FileID>
984_GEOGSE_v1a

>  <STRUCTURE_Formula>
C27H41NO2

>  <STRUCTURE_MolecularWeight>
411.6199

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Cyclopamine

>  <TestSubstance_CASRN>
4449-51-8

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(3beta,22S,23R)-17,23-epoxyveratraman-3-ol

>  <STRUCTURE_SMILES>
O[C@H](CC1=CC[C@@]3([H])[C@]2([H])CC[C@]([C@@H]([C@@]5([H])[C@@](O6)([H])C[C@@H](CN5)C)C)6C(C)=C2C[C@]34[H])CC[C@@]14C

>  <STRUCTURE_Parent_SMILES>
O[C@H](CC1=CC[C@@]3([H])[C@]2([H])CC[C@]([C@@H]([C@@]5([H])[C@@](O6)([H])C[C@@H](CN5)C)C)6C(C)=C2C[C@]34[H])CC[C@@]14C

>  <STRUCTURE_InChI>
InChI=1/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

>  <STRUCTURE_InChIKey>
QASFUMOKHFSJGL-LAFRSMQTBZ

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8293

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8293

$$$$

 21 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56189

>  <DSSTox_CID>
453

>  <DSSTox_Generic_SID>
20453

>  <DSSTox_FileID>
985_GEOGSE_v1a

>  <STRUCTURE_Formula>
C12H8Cl6O

>  <STRUCTURE_MolecularWeight>
380.9093

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
diedlrin

>  <TestSubstance_CASRN>
60-57-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem; same 2D structure of endrin [72-20-8]

>  <STRUCTURE_ChemicalName_IUPAC>
(1aR,2R,2aS,3S,6R,6aR,7S,7aS)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene

>  <STRUCTURE_SMILES>
ClC4=C(Cl)[C@@]5(Cl)[C@]2([H])[C@@]([C@@](Cl)4[C@](Cl)5Cl)([H])[C@H]3[C@@H]1O[C@@H]1[C@@H]2C3

>  <STRUCTURE_Parent_SMILES>
ClC4=C(Cl)[C@@]5(Cl)[C@]2([H])[C@@]([C@@](Cl)4[C@](Cl)5Cl)([H])[C@H]3[C@@H]1O[C@@H]1[C@@H]2C3

>  <STRUCTURE_InChI>
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

>  <STRUCTURE_InChIKey>
DFBKLUNHFCTMDC-PICURKEMBL

>  <Substance_modify_yyyymmdd>
20080815

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12698

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12698

$$$$

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M  END
>  <DSSTox_RID>
56190

>  <DSSTox_CID>
22642

>  <DSSTox_Generic_SID>
42642

>  <DSSTox_FileID>
986_GEOGSE_v1a

>  <STRUCTURE_Formula>
C19H20N4O2S2

>  <STRUCTURE_MolecularWeight>
400.5177

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Elesclomol

>  <TestSubstance_CASRN>
488832-69-5

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
N'1,N'3-dimethyl-N'1,N'3-bis(phenylcarbonothioyl)propanedihydrazide

>  <STRUCTURE_SMILES>
S=C(N(C)NC(CC(NN(C)C(C2=CC=CC=C2)=S)=O)=O)C1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
S=C(N(C)NC(CC(NN(C)C(C2=CC=CC=C2)=S)=O)=O)C1=CC=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)/f/h20-21H

>  <STRUCTURE_InChIKey>
BKJIXTWSNXCKJH-BDGWVKIOCQ

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_TreatmentANDTreatment

>  <Experiment_Accession>
GSE11552;GSE11550;GSE11551

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11550;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11551

$$$$

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
56191

>  <DSSTox_CID>
23710

>  <DSSTox_Generic_SID>
43710

>  <DSSTox_FileID>
987_GEOGSE_v1a

>  <STRUCTURE_Formula>
Fe

>  <STRUCTURE_MolecularWeight>
55.845

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
general form of chemcial

>  <TestSubstance_ChemicalName>
Fe

>  <TestSubstance_CASRN>
7439-89-6

>  <TestSubstance_Description>
unspecified or multiple forms

>  <STRUCTURE_ChemicalName_IUPAC>
iron

>  <STRUCTURE_SMILES>
[Fe]

>  <STRUCTURE_InChI>
InChI=1/Fe

>  <STRUCTURE_InChIKey>
XEEYBQQBJWHFJM-UHFFFAOYAG

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE10497

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10497

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56192

>  <DSSTox_Generic_SID>
40479

>  <DSSTox_FileID>
988_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
fetal bovine serum (FBS)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11249

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249

$$$$

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M  END
>  <DSSTox_RID>
56193

>  <DSSTox_CID>
3086

>  <DSSTox_Generic_SID>
23086

>  <DSSTox_FileID>
989_GEOGSE_v1a

>  <STRUCTURE_Formula>
C31H48O6

>  <STRUCTURE_MolecularWeight>
516.7092

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
fusidic acid

>  <TestSubstance_CASRN>
6990-06-3

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2Z)-2-[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid

>  <STRUCTURE_SMILES>
C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O

>  <STRUCTURE_Parent_SMILES>
C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O

>  <STRUCTURE_InChI>
InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/f/h35H

>  <STRUCTURE_InChIKey>
IECPWNUMDGFDKC-YLSUCPHCDU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12210

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12210

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
56194

>  <DSSTox_CID>
16737

>  <DSSTox_Generic_SID>
36737

>  <DSSTox_FileID>
990_GEOGSE_v1a

>  <STRUCTURE_Formula>
HClO

>  <STRUCTURE_MolecularWeight>
52.4603

>  <STRUCTURE_ChemicalType>
inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
HOCl (Hypochlorous acid)

>  <TestSubstance_CASRN>
7790-92-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
hypochlorous acid

>  <STRUCTURE_SMILES>
ClO

>  <STRUCTURE_InChI>
InChI=1/ClHO/c1-2/h2H

>  <STRUCTURE_InChIKey>
QWPPOHNGKGFGJK-UHFFFAOYAT

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11630

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11630

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56195

>  <DSSTox_Generic_SID>
37647

>  <DSSTox_FileID>
991_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
IFNgamma

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10880

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10880

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56196

>  <DSSTox_Generic_SID>
43700

>  <DSSTox_FileID>
992_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
interferon beta 1 a

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE6692

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6692

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56197

>  <DSSTox_Generic_SID>
43704

>  <DSSTox_FileID>
993_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
KDO

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
mixture or formulation

>  <ChemicalNote>
insufficient information to identify tested substance

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11449

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449

$$$$

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 15 18  2  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
M  END
>  <DSSTox_RID>
56198

>  <DSSTox_CID>
23711

>  <DSSTox_Generic_SID>
43711

>  <DSSTox_FileID>
994_GEOGSE_v1a

>  <STRUCTURE_Formula>
C14H14N2O3

>  <STRUCTURE_MolecularWeight>
258.2726

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Lenalidomide

>  <TestSubstance_CASRN>
191732-72-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-(4-methyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione

>  <STRUCTURE_SMILES>
O=C1N(C(CC3)C(NC3=O)=O)CC2=C1C=CC=C2C

>  <STRUCTURE_Parent_SMILES>
O=C1N(C(CC3)C(NC3=O)=O)CC2=C1C=CC=C2C

>  <STRUCTURE_InChI>
InChI=1/C14H14N2O3/c1-8-3-2-4-9-10(8)7-16(14(9)19)11-5-6-12(17)15-13(11)18/h2-4,11H,5-7H2,1H3,(H,15,17,18)/f/h15H

>  <STRUCTURE_InChIKey>
BMOHMMOTIMUSJR-YAQRNVERCC

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE8546

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546

$$$$

 27 30  0  0  0  0  0  0  0  0999 V2000
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 25 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
56199

>  <DSSTox_CID>
23712

>  <DSSTox_Generic_SID>
43712

>  <DSSTox_FileID>
995_GEOGSE_v1a

>  <STRUCTURE_Formula>
C21H16FNO3S

>  <STRUCTURE_MolecularWeight>
381.42

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MCC-555

>  <TestSubstance_CASRN>
161600-01-7

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione

>  <STRUCTURE_SMILES>
FC1=C(COC2=CC(C=CC(CC(SC4=O)C(N4)=O)=C3)=C3C=C2)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
FC1=C(COC2=CC(C=CC(CC(SC4=O)C(N4)=O)=C3)=C3C=C2)C=CC=C1

>  <STRUCTURE_InChI>
InChI=1/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/f/h23H

>  <STRUCTURE_InChIKey>
PKWDZWYVIHVNKS-MPIMZMORCB

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE9183

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183

$$$$

 24 26  0  0  1  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
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M  END
>  <DSSTox_RID>
56200

>  <DSSTox_CID>
23713

>  <DSSTox_Generic_SID>
43713

>  <DSSTox_FileID>
996_GEOGSE_v1a

>  <STRUCTURE_Formula>
C15H23N3O3S

>  <STRUCTURE_MolecularWeight>
325.4264

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
mecillinam

>  <TestSubstance_CASRN>
32887-01-7

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

>  <STRUCTURE_SMILES>
O=C2N1[C@]([C@@]([H])2N=CN3CCCCCC3)([H])SC(C)(C)[C@@H]1[C@@](O)=O

>  <STRUCTURE_Parent_SMILES>
O=C2N1[C@]([C@@]([H])2N=CN3CCCCCC3)([H])SC(C)(C)[C@@H]1[C@@](O)=O

>  <STRUCTURE_InChI>
InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1/f/h20H

>  <STRUCTURE_InChIKey>
BWWVAEOLVKTZFQ-FJCAYYLPDR

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Vehicle

>  <Experiment_Accession>
GSE10160;GSE10159;GSE10158

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10160;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10158

$$$$

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.4361   -1.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DSSTox_RID>
56201

>  <DSSTox_CID>
827

>  <DSSTox_Generic_SID>
20827

>  <DSSTox_FileID>
997_GEOGSE_v1a

>  <STRUCTURE_Formula>
C16H15Cl3O2

>  <STRUCTURE_MolecularWeight>
345.6481

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methoxychlor (MXC) (1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane)

>  <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

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12700

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12700

$$$$

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56202

>  <DSSTox_CID>
20549

>  <DSSTox_Generic_SID>
40549

>  <DSSTox_FileID>
998_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H14N4O2

>  <STRUCTURE_MolecularWeight>
222.2438

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
methylisobutylxanthine (IBMX)

>  <TestSubstance_CASRN>
28822-58-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
tautomers

>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione

>  <STRUCTURE_SMILES>
O=C(N1C)C(NC=N2)=C2N(CC(C)C)C1=O

>  <STRUCTURE_Parent_SMILES>
O=C(N1C)C(NC=N2)=C2N(CC(C)C)C1=O

>  <STRUCTURE_InChI>
InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H

>  <STRUCTURE_InChIKey>
APIXJSLKIYYUKG-WXRBYKJCCL

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE11249

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249

$$$$

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>  <DSSTox_CID>
22639

>  <DSSTox_Generic_SID>
42639

>  <DSSTox_FileID>
999_GEOGSE_v1a

>  <STRUCTURE_Formula>
C26H41N3O5

>  <STRUCTURE_MolecularWeight>
475.6208

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
MG132

>  <TestSubstance_CASRN>
133407-82-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucinamide

>  <STRUCTURE_SMILES>
O=C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C([H])=O)=O)=O)OCC1=CC=CC=C1

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C([H])=O)=O)=O)OCC1=CC=CC=C1

>  <STRUCTURE_InChI>
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>  <STRUCTURE_InChIKey>
TZYWCYJVHRLUCT-BPTJUENBDG

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE8383

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8383

$$$$

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M  END
>  <DSSTox_RID>
56204

>  <DSSTox_CID>
21

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>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C5H9NO3S

>  <STRUCTURE_MolecularWeight>
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>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
NAC (N-acetylcysteine )

>  <TestSubstance_CASRN>
616-91-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
N-acetyl-L-cysteine

>  <STRUCTURE_SMILES>
CC(=O)N[C@@H](CS)C(=O)O

>  <STRUCTURE_Parent_SMILES>
CC(=O)N[C@@H](CS)C(=O)O

>  <STRUCTURE_InChI>
InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H

>  <STRUCTURE_InChIKey>
PWKSKIMOESPYIA-JVBVHTJODB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE11551

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11551

$$$$

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
M  END
>  <DSSTox_RID>
56205

>  <DSSTox_CID>
15504

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36304

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>  <STRUCTURE_Formula>
N2

>  <STRUCTURE_MolecularWeight>
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inorganic

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
nitrogen

>  <TestSubstance_CASRN>
7727-37-9

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
boiling point -195.8 C

>  <STRUCTURE_ChemicalName_IUPAC>
nitrogen

>  <STRUCTURE_SMILES>
N#N

>  <STRUCTURE_Parent_SMILES>
N#N

>  <STRUCTURE_InChI>
InChI=1/N2/c1-2

>  <STRUCTURE_InChIKey>
IJGRMHOSHXDMSA-UHFFFAOYAF

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE12040

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12040

$$$$

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56206

>  <DSSTox_CID>
5809

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25809

>  <DSSTox_FileID>
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C18H34O2

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282.4614

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Oleic Acid (OA)

>  <TestSubstance_CASRN>
112-80-1

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(9Z)- Octadecenoic acid

>  <STRUCTURE_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)O

>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)O

>  <STRUCTURE_InChI>
InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H

>  <STRUCTURE_InChIKey>
ZQPPMHVWECSIRJ-LWWBXSLRDG

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE9533

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533

$$$$

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M  END
>  <DSSTox_RID>
56207

>  <DSSTox_CID>
1807

>  <DSSTox_Generic_SID>
21807

>  <DSSTox_FileID>
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>  <STRUCTURE_Formula>
C8H10

>  <STRUCTURE_MolecularWeight>
106.165

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
o-xylene

>  <TestSubstance_CASRN>
95-47-6

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dimethylbenzene

>  <STRUCTURE_SMILES>
CC1=C(C)C=CC=C1

>  <STRUCTURE_Parent_SMILES>
CC1=C(C)C=CC=C1

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

>  <STRUCTURE_InChIKey>
CTQNGGLPUBDAKN-UHFFFAOYAE

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE12353

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353

$$$$

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M  END
>  <DSSTox_RID>
56208

>  <DSSTox_CID>
22637

>  <DSSTox_Generic_SID>
42637

>  <DSSTox_FileID>
1004_GEOGSE_v1a

>  <STRUCTURE_Formula>
C60H86O19

>  <STRUCTURE_MolecularWeight>
1111.3134

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Pacific ciguatoxin-1(P-CTX-1)

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol

>  <STRUCTURE_SMILES>
[H][C@]12O[C@](/C=C/[C@H](O)CO)([H])C=CC[C@@]([H])1O[C@@]4([H])[C@](O[C@]3([H])C=C[C@@]7([H])[C@](C=C[C@]6([H])O[C@]5([H])C[C@@H](O)[C@@]%12(C)[C@](C[C@]%11([H])O[C@]%10([H])C[C@]9([H])O[C@]8([H])[C@@H](C)[C@H](C)[C@@]%13(C[C@H](O)CO%13)O[C@]([H])8[C@@H](O)[C@H](C)[C@]([H])9O[C@]([H])%10C[C@@H](C)C[C@]([H])%11O%12)([H])O[C@]([H])5C/C=C\C[C@]([H])6O7)([H])O[C@]([H])3C4)([H])[C@@H]2O

>  <STRUCTURE_Parent_SMILES>
[H][C@]12O[C@](/C=C/[C@H](O)CO)([H])C=CC[C@@]([H])1O[C@@]4([H])[C@](O[C@]3([H])C=C[C@@]7([H])[C@](C=C[C@]6([H])O[C@]5([H])C[C@@H](O)[C@@]%12(C)[C@](C[C@]%11([H])O[C@]%10([H])C[C@]9([H])O[C@]8([H])[C@@H](C)[C@H](C)[C@@]%13(C[C@H](O)CO%13)O[C@]([H])8[C@@H](O)[C@H](C)[C@]([H])9O[C@]([H])%10C[C@@H](C)C[C@]([H])%11O%12)([H])O[C@]([H])5C/C=C\C[C@]([H])6O7)([H])O[C@]([H])3C4)([H])[C@@H]2O

>  <STRUCTURE_InChI>
InChI=1/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31?,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53?,54-,55-,56+,57-,58+,59+,60?/m1/s1

>  <STRUCTURE_InChIKey>
VYVRIXWNTVOIRD-WGWXTPBMBP

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE10768

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10768

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56209

>  <DSSTox_Generic_SID>
43701

>  <DSSTox_FileID>
1005_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
rPA20

>  <TestSubstance_CASRN>
NOCAS

>  <TestSubstance_Description>
macromolecule

>  <ChemicalNote>
recombinant Protective Antigen 20 kDaltons

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Combination_Treatment

>  <Experiment_Accession>
GSE12533

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12533

$$$$

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M  END
>  <DSSTox_RID>
56210

>  <DSSTox_CID>
1282

>  <DSSTox_Generic_SID>
21282

>  <DSSTox_FileID>
1006_GEOGSE_v1a

>  <STRUCTURE_Formula>
C8H15N3O7

>  <STRUCTURE_MolecularWeight>
265.2206

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Streptozotocin

>  <TestSubstance_CASRN>
18883-66-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
2-deoxy-2-({[methyl(nitroso)amino]carbonyl}amino)-alpha-D-glucopyranose

>  <STRUCTURE_SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <STRUCTURE_Parent_SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <STRUCTURE_InChI>
InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1/f/h9H

>  <STRUCTURE_InChIKey>
ZSJLQEPLLKMAKR-CQRXUCDYDU

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11733

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11733

$$$$

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  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <DSSTox_RID>
56211

>  <DSSTox_CID>
23714

>  <DSSTox_Generic_SID>
43714

>  <DSSTox_FileID>
1007_GEOGSE_v1a

>  <STRUCTURE_Formula>
C6H6N6O2

>  <STRUCTURE_MolecularWeight>
194.1508

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
temozolomide

>  <TestSubstance_CASRN>
85622-93-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

>  <STRUCTURE_SMILES>
O=C1N(N=NC2=C(C(N)=O)N=CN12)C

>  <STRUCTURE_Parent_SMILES>
O=C1N(N=NC2=C(C(N)=O)N=CN12)C

>  <STRUCTURE_InChI>
InChI=1/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)/f/h7H2

>  <STRUCTURE_InChIKey>
BPEGJWRSRHCHSN-IAUQMDSZCR

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE7696

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7696

$$$$

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M  END
>  <DSSTox_RID>
56212

>  <DSSTox_CID>
2524

>  <DSSTox_Generic_SID>
22524

>  <DSSTox_FileID>
1008_GEOGSE_v1a

>  <STRUCTURE_Formula>
C13H10N2O4

>  <STRUCTURE_MolecularWeight>
258.2295

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Thalidomide

>  <TestSubstance_CASRN>
50-35-1

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione

>  <STRUCTURE_SMILES>
N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O

>  <STRUCTURE_Parent_SMILES>
N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/f/h14H

>  <STRUCTURE_InChIKey>
UEJJHQNACJXSKW-YHMJCDSICW

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE8546

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546

$$$$

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <DSSTox_RID>
56213

>  <DSSTox_CID>
14972

>  <DSSTox_Generic_SID>
34972

>  <DSSTox_FileID>
1009_GEOGSE_v1a

>  <STRUCTURE_Formula>
C10H14O

>  <STRUCTURE_MolecularWeight>
150.2176

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
thymol

>  <TestSubstance_CASRN>
89-83-8

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
thymol

>  <STRUCTURE_SMILES>
OC1=CC(C)=CC=C1C(C)C

>  <STRUCTURE_Parent_SMILES>
OC1=CC(C)=CC=C1C(C)C

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

>  <STRUCTURE_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYAS

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12329

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12329

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56214

>  <DSSTox_Generic_SID>
36696

>  <DSSTox_FileID>
1010_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
TNFalpha

>  <TestSubstance_CASRN>
308079-78-9

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE10029

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10029

$$$$

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M  END
>  <DSSTox_RID>
56215

>  <DSSTox_CID>
3680

>  <DSSTox_Generic_SID>
23680

>  <DSSTox_FileID>
1011_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H37N5O9

>  <STRUCTURE_MolecularWeight>
467.5145

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
Tobramycin

>  <TestSubstance_CASRN>
32986-56-4

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside

>  <STRUCTURE_SMILES>
N[C@@H]3C[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_Parent_SMILES>
N[C@@H]3C[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N

>  <STRUCTURE_InChI>
InChI=1/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <STRUCTURE_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJBB

>  <Substance_modify_yyyymmdd>
20080429

>  <StudyType>
microarray

>  <Chemical_StudyType>
Reference

>  <Experiment_Accession>
GSE9991;GSE9989;GSE10030

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9991;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9989;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10030

$$$$

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M  END
>  <DSSTox_RID>
56216

>  <DSSTox_CID>
23716

>  <DSSTox_Generic_SID>
43716

>  <DSSTox_FileID>
1012_GEOGSE_v1a

>  <STRUCTURE_Formula>
C18H18N2O3

>  <STRUCTURE_MolecularWeight>
310.3471

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
TSU68

>  <TestSubstance_CASRN>
252916-29-3

>  <TestSubstance_Description>
single chemical compound

>  <STRUCTURE_ChemicalName_IUPAC>
3-{2,4-dimethyl-5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid

>  <STRUCTURE_SMILES>
O=C(NC3=C2C=CC=C3)/C2=C/C1=C(C)C(CCC(O)=O)=C(C)N1

>  <STRUCTURE_Parent_SMILES>
O=C(NC3=C2C=CC=C3)/C2=C/C1=C(C)C(CCC(O)=O)=C(C)N1

>  <STRUCTURE_InChI>
InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9+/f/h20-21H

>  <STRUCTURE_InChIKey>
NHFDRBXTEDBWCZ-WMFVDVQKDX

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE11808

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11808

$$$$

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 68 94  1  0  0  0  0
 71 80  1  0  0  0  0
 72 76  1  0  0  0  0
 73 75  2  0  0  0  0
 78 98  1  0  0  0  0
 84 99  1  0  0  0  0
 93 96  1  0  0  0  0
 98100  1  0  0  0  0
 98101  1  0  0  0  0
M  END
>  <DSSTox_RID>
56217

>  <DSSTox_CID>
22664

>  <DSSTox_Generic_SID>
42664

>  <DSSTox_FileID>
1013_GEOGSE_v1a

>  <STRUCTURE_Formula>
C66H75Cl2N9O24

>  <STRUCTURE_MolecularWeight>
1449.2536

>  <STRUCTURE_ChemicalType>
defined organic

>  <STRUCTURE_TestedForm_DefinedOrganic>
parent

>  <STRUCTURE_Shown>
tested chemical

>  <TestSubstance_ChemicalName>
vancomycin

>  <TestSubstance_CASRN>
1404-90-6

>  <TestSubstance_Description>
single chemical compound

>  <ChemicalNote>
stereochem

>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40R)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

>  <STRUCTURE_SMILES>
O=C(N[C@@H]([C@](O)=O)C7=C(C(O)=CC(O)=C7)C1=CC2=CC=C1O)[C@H]6N[C@@]([C@@H]2NC([C@@H](C3=CC(OC(C(Cl)=C9)=CC=C9[C@@H](O)[C@@H](NC([C@H](NC)CC(C)C)=O)C(N[C@H]5CC(N)=O)=O)=C(O[C@H](O[C@H](CO)[C@H]4O)[C@H](O[C@H](O[C@@H](C)C8O)C[C@]8(C)N)[C@H]4O)C(OC%10=C(Cl)C=C(C=C%10)[C@H]6O)=C3)NC5=O)=O)=O

>  <STRUCTURE_Parent_SMILES>
O=C(N[C@@H]([C@](O)=O)C7=C(C(O)=CC(O)=C7)C1=CC2=CC=C1O)[C@H]6N[C@@]([C@@H]2NC([C@@H](C3=CC(OC(C(Cl)=C9)=CC=C9[C@@H](O)[C@@H](NC([C@H](NC)CC(C)C)=O)C(N[C@H]5CC(N)=O)=O)=C(O[C@H](O[C@H](CO)[C@H]4O)[C@H](O[C@H](O[C@@H](C)C8O)C[C@]8(C)N)[C@H]4O)C(OC%10=C(Cl)C=C(C=C%10)[C@H]6O)=C3)NC5=O)=O)=O

>  <STRUCTURE_InChI>
InChI=1/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49+,50-,51+,52+,53+,54-,56+,57?,65-,66-/m0/s1/f/h72-77,94H,69H2

>  <STRUCTURE_InChIKey>
MYPYJXKWCTUITO-QIEGIKSYDD

>  <Substance_modify_yyyymmdd>
20081003

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12364

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12364

$$$$

  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
56218

>  <DSSTox_Generic_SID>
43702

>  <DSSTox_FileID>
1014_GEOGSE_v1a

>  <STRUCTURE_ChemicalType>
no structure

>  <STRUCTURE_Shown>
no structure

>  <TestSubstance_ChemicalName>
zymolyase

>  <TestSubstance_CASRN>
37340-57-1

>  <TestSubstance_Description>
macromolecule

>  <STRUCTURE_InChI>
InChI=1//

>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM

>  <Substance_modify_yyyymmdd>
20081010

>  <StudyType>
microarray

>  <Chemical_StudyType>
Treatment

>  <Experiment_Accession>
GSE12684;GSE9931;GSE9930;GSE9934;GSE9933;GSE9932

>  <Experiment_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12684;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9934;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9933;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9932

$$$$