0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54318
>  <DSSTox_Generic_SID>
36694
>  <DSSTox_FileID>
1_ARYEXP_v1a
>  <STRUCTURE_Formula>
blank
>  <STRUCTURE_MolecularWeight>
blank
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_TestedForm_DefinedOrganic>
blank
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Agaricus Blazei Murill (Mushroom Extract)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
blank
>  <STRUCTURE_ChemicalName_IUPAC>
blank
>  <STRUCTURE_SMILES>
blank
>  <STRUCTURE_Parent_SMILES>
blank
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Note_ARYEXP>
blank
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-BASE-1
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-BASE-1
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54319
>  <DSSTox_Generic_SID>
40629
>  <DSSTox_FileID>
2_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Transforming Growth Factor-beta (TGF- beta)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2770;E-GEOD-1724;E-TABM-506;E-GEOD-7568;E-GEOD-2567;E-GEOD-4906;E-GEOD-6676;E-GEOD-7503;E-GEOD-8730
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2770;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1724;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-506;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7568;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2567;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4906;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6676;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7503;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8730
$$$$
 69 72  0  0  1  0  0  0  0  0999 V2000
    5.7287   -4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -5.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -3.9778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5898   -6.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -4.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847   -3.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066   -4.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0066   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -3.9778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3015   -4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -6.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015   -1.9889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4575   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -1.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5964   -0.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4508   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -6.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -7.9386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1626   -7.9386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0066   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -9.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2949  -10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -8.5846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1559   -9.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898  -10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015   -9.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626  -10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898  -11.9165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8847  -11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457  -12.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575  -10.5905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4575  -11.9165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3015  -12.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457  -13.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847  -14.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015  -13.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964  -12.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964  -13.8884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4575  -14.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626  -15.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066  -16.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847  -15.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285  -15.8773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7524  -11.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -9.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524  -14.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425  -16.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508  -12.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508  -13.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015   -5.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -7.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -5.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524   -2.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524   -0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -1.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066   -3.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338  -11.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -5.2868    0.0000 H   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
  3 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 69  1  6  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 67  1  1  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  1  0  0  0
 12 27  1  0  0  0  0
 12 59  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 66  1  1  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  1  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  2  0  0  0  0
 26 31  1  0  0  0  0
 26 60  1  1  0  0  0
 27 34  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 68  1  1  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  1  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 35 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 39  1  0  0  0  0
 37 57  1  1  0  0  0
 38 39  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 40 54  1  1  0  0  0
 41 46  1  0  0  0  0
 41 42  1  6  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 51  2  0  0  0  0
 46 47  1  0  0  0  0
 46 53  2  0  0  0  0
 47 48  1  0  0  0  0
 47 55  1  6  0  0  0
 48 52  1  0  0  0  0
 49 50  2  0  0  0  0
 49 52  1  0  0  0  0
 50 51  1  0  0  0  0
 52 56  1  6  0  0  0
 57 58  1  0  0  0  0
 62 65  1  0  0  0  0
M  END
>  <DSSTox_RID>
54320
>  <DSSTox_CID>
3582
>  <DSSTox_Generic_SID>
23582
>  <DSSTox_FileID>
3_ARYEXP_v1a
>  <STRUCTURE_Formula>
C51H79NO13
>  <STRUCTURE_MolecularWeight>
914.1719
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Rapamycin
>  <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>
Treatment
>  <Experiment_Accession>
E-MANP-2;E-GEOD-1743;E-MEXP-1782;E-MEXP-1075;E-GEOD-11582;E-GEOD-5332;E-TABM-205;E-MAXD-4;E-GEOD-5337;E-GEOD-5820;E-GEOD-5821;E-GEOD-5822;E-GEOD-5824
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MANP-2;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1743;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1782;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1075;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5332;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-205;http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-4;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5337;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5820;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5821;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5822;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5824
$$$$
  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3996    0.0336    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54321
>  <DSSTox_CID>
1271
>  <DSSTox_Generic_SID>
21271
>  <DSSTox_FileID>
4_ARYEXP_v1a
>  <STRUCTURE_Formula>
ClNa
>  <STRUCTURE_MolecularWeight>
58.4428
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Chloride
>  <TestSubstance_CASRN>
7647-14-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium chloride
>  <STRUCTURE_SMILES>
.[Na+].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m
>  <STRUCTURE_InChIKey>
FAPWRFPIFSIZLT-ZKGBBZBBCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-22;E-MEXP-786;E-MEXP-1041;E-MEXP-1134;E-SMDB-12;E-SMDB-13;E-ATMX-30;E-TABM-225;E-MEXP-1017;E-SMDB-14;E-GEOD-7636;E-GEOD-7639;E-GEOD-7641;E-GEOD-7642;E-GEOD-8787
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-22;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-786;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1041;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1134;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-30;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-225;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1017;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-14;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7636;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7639;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7641;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7642;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8787
$$$$
 17 19  0  0  0  0  0  0  0  0999 V2000
    5.7640   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -3.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  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  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
54322
>  <DSSTox_CID>
18
>  <DSSTox_Generic_SID>
39227
>  <DSSTox_FileID>
5_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H13NO
>  <STRUCTURE_MolecularWeight>
223.2698
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-Acetylaminofluorene (2-AAF)
>  <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>
E-MEXP-89
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89
$$$$
 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    5.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    5.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    7.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  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  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
 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>
54323
>  <DSSTox_CID>
19
>  <DSSTox_Generic_SID>
20019
>  <DSSTox_FileID>
6_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H13NO
>  <STRUCTURE_MolecularWeight>
223.2698
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
4-Acetylaminofluorene (4-AAF)
>  <TestSubstance_CASRN>
28322-02-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-9H-fluoren-4-ylacetamide
>  <STRUCTURE_SMILES>
C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
>  <STRUCTURE_Parent_SMILES>
C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
>  <STRUCTURE_InChI>
InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
>  <STRUCTURE_InChIKey>
PHPWISAFHNEMSR-WYUMXYHSCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-89
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89
$$$$
 21 23  0  0  0  0  0  0  0  0999 V2000
    4.6025   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -5.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -3.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -5.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -1.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -5.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -5.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54324
>  <DSSTox_CID>
132
>  <DSSTox_Generic_SID>
20132
>  <DSSTox_FileID>
7_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H17N5O
>  <STRUCTURE_MolecularWeight>
283.3284
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Bemitradine
>  <TestSubstance_CASRN>
88133-11-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
8-[2-(ethyloxy)ethyl]-7-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
>  <STRUCTURE_SMILES>
NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12
>  <STRUCTURE_Parent_SMILES>
NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12
>  <STRUCTURE_InChI>
InChI=1/C15H17N5O/c1-2-21-9-8-12-13(11-6-4-3-5-7-11)19-15(16)20-14(12)17-10-18-20/h3-7,10H,2,8-9H2,1H3,(H2,16,19)/f/h16H2
>  <STRUCTURE_InChIKey>
OZSPQIXKOVJJGE-ZHLVXTBQCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-89
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89
$$$$
 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6068   -5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -2.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -3.9880    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 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54325
>  <DSSTox_CID>
336
>  <DSSTox_Generic_SID>
20336
>  <DSSTox_FileID>
8_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-MEXP-89;E-MEXP-3;E-TOXM-13;E-TOXM-19;E-GEOD-2303;E-GEOD-691
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-3;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-19;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2303;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-691
$$$$
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0344   -8.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -9.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -8.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -7.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -9.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -9.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786  -10.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -8.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -3.4565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6123   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -3.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
M  END
>  <DSSTox_RID>
54326
>  <DSSTox_CID>
552
>  <DSSTox_Generic_SID>
20552
>  <DSSTox_FileID>
9_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H28N2O5
>  <STRUCTURE_MolecularWeight>
388.4574
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex succinic acid (C4H6O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Doxylamine Succinate
>  <TestSubstance_CASRN>
562-10-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
1:1 mixture of doxylamine [469-21-6] and succinic acid [110-15-6]
>  <STRUCTURE_ChemicalName_IUPAC>
N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine succinate
>  <STRUCTURE_SMILES>
C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2
>  <STRUCTURE_Parent_SMILES>
C(C1=CC=CC=C1)(C2C=CC=CN=2)(OCCN(C)C)C
>  <STRUCTURE_InChI>
InChI=1/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/f/h;5,7H
>  <STRUCTURE_InChIKey>
KBAUFVUYFNWQFM-KOFHDROOCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-89
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89
$$$$
 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6545   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54327
>  <DSSTox_CID>
755
>  <DSSTox_Generic_SID>
20755
>  <DSSTox_FileID>
10_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H7N3O
>  <STRUCTURE_MolecularWeight>
137.1393
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Isoniazid
>  <TestSubstance_CASRN>
54-85-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
isonicotinohydrazide
>  <STRUCTURE_SMILES>
O=C(C1=CC=NC=C1)NN
>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC=NC=C1)NN
>  <STRUCTURE_InChI>
InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H
>  <STRUCTURE_InChIKey>
QRXWMOHMRWLFEY-BGGKNDAXCZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-89
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89
$$$$
 18 19  0  0  0  0  0  0  0  0999 V2000
    0.8885   -4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -2.6734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -5.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 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
 17 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
54328
>  <DSSTox_CID>
3278
>  <DSSTox_Generic_SID>
23278
>  <DSSTox_FileID>
11_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-MEXP-89;E-TOXM-14;E-GEOD-5381
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-14;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5381
$$$$
 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
    3.4567   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54329
>  <DSSTox_CID>
1122
>  <DSSTox_Generic_SID>
21122
>  <DSSTox_FileID>
12_ARYEXP_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>
E-MEXP-89;E-GEOD-5096;E-GEOD-6721
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5096;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6721
$$$$
 28 30  0  0  0  0  0  0  0  0999 V2000
    3.9865   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715   -1.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -5.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -6.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -6.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -8.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -6.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -8.0686    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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
54330
>  <DSSTox_CID>
14187
>  <DSSTox_Generic_SID>
34187
>  <DSSTox_FileID>
13_ARYEXP_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>
E-MEXP-89;E-MEXP-91;E-GEOD-4025;E-SMDB-1443;E-GEOD-2225;E-GEOD-3013;E-GEOD-9195;E-TABM-72;E-GEOD-6532;E-GEOD-10563;E-GEOD-10565
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-89;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-91;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4025;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1443;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2225;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3013;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9195;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-72;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6532;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10563;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10565
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54331
>  <DSSTox_Generic_SID>
37157
>  <DSSTox_FileID>
14_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-beta (IFN beta)
>  <TestSubstance_CASRN>
74899-71-1
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3400;E-GEOD-1552;E-GEOD-3920
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3400;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1552;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3920
$$$$
 44 42  0  0  0  0  0  0  0  0999 V2000
    1.1638   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -5.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3090   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093   -1.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -3.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -5.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -7.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4728   -1.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3090   -3.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -2.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1637   -1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093   -3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -4.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -3.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -5.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -5.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278   -5.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1637   -3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731   -5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002   -1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1637   -5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184   -5.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -7.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -7.8694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -6.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795   -9.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096   -7.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 22  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 23 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 38  1  0  0  0  0
 32 37  1  0  0  0  0
 33 39  1  0  0  0  0
 34 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END
>  <DSSTox_RID>
54332
>  <DSSTox_CID>
17649
>  <DSSTox_Generic_SID>
37649
>  <DSSTox_FileID>
15_ARYEXP_v1a
>  <STRUCTURE_Formula>
C26H52N6O11S
>  <STRUCTURE_MolecularWeight>
656.7897
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex methanesulfonic acid (CH4O3S)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Desferal
>  <TestSubstance_CASRN>
138-14-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [70-51-9]
>  <STRUCTURE_ChemicalName_IUPAC>
N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxysuccinamide methanesulfonate (salt)
>  <STRUCTURE_SMILES>
O=C(CCC(NCCCCCN(O)C(C)=O)=O)N(O)CCCCCNC(CCC(N(CCCCCN)O)=O)=O.O=S(O)(C)=O
>  <STRUCTURE_Parent_SMILES>
O=C(CCC(NCCCCCN(O)C(C)=O)=O)N(O)CCCCCNC(CCC(N(CCCCCN)O)=O)=O
>  <STRUCTURE_InChI>
InChI=1/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/f/h27-28H;2H
>  <STRUCTURE_InChIKey>
IDDIJAWJANBQLJ-LMEBITOICM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MANP-1
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MANP-1
$$$$
 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
    5.7745   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4 43  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  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 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 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>
54333
>  <DSSTox_CID>
17662
>  <DSSTox_Generic_SID>
37662
>  <DSSTox_FileID>
16_ARYEXP_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>
E-MANP-1;E-GEOD-3573;E-GEOD-1036
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MANP-1;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3573;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1036
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    2.7963    0.0755    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.2639    0.0951    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54334
>  <DSSTox_CID>
226
>  <DSSTox_Generic_SID>
20226
>  <DSSTox_FileID>
17_ARYEXP_v1a
>  <STRUCTURE_Formula>
CdCl2
>  <STRUCTURE_MolecularWeight>
183.317
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cadmium Chloride
>  <TestSubstance_CASRN>
10108-64-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
cadmium dichloride
>  <STRUCTURE_SMILES>
[Cl-].[Cd+2].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1
>  <STRUCTURE_InChIKey>
YKYOUMDCQGMQQO-YJWIUFBSCR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-20;E-MEXP-797;E-GEOD-6907;E-GEOD-9480;E-GEOD-9951
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-20;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-797;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9480;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9951
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    2.7971    0.0084    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.2811    0.0671    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54335
>  <DSSTox_CID>
235
>  <DSSTox_Generic_SID>
20235
>  <DSSTox_FileID>
18_ARYEXP_v1a
>  <STRUCTURE_Formula>
CaCl2
>  <STRUCTURE_MolecularWeight>
110.984
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Calcium Chloride (CaCl2)
>  <TestSubstance_CASRN>
10043-52-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
calcium dichloride
>  <STRUCTURE_SMILES>
.[Cl-].[Ca+2].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1
>  <STRUCTURE_InChIKey>
UXVMQQNJUSDDNG-HQDHFEKBCV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-20;E-SMDB-10;E-SMDB-11;E-SMDB-1407;E-SMDB-7;E-SMDB-8;E-SMDB-9;E-MEXP-828
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-20;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-11;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1407;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-7;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-9;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-828
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54336
>  <DSSTox_CID>
711
>  <DSSTox_Generic_SID>
20711
>  <DSSTox_FileID>
19_ARYEXP_v1a
>  <STRUCTURE_Formula>
HCl
>  <STRUCTURE_MolecularWeight>
36.4609
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Hydrochloric Acid (HCl)
>  <TestSubstance_CASRN>
7647-01-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
hydrogen chloride
>  <STRUCTURE_SMILES>
Cl
>  <STRUCTURE_InChI>
InChI=1/ClH/h1H
>  <STRUCTURE_InChIKey>
VEXZGXHMUGYJMC-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-20
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-20
$$$$
 16 15  0  0  0  0  0  0  0  0999 V2000
    5.2094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -1.3326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3603   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -3.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.3326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1994    0.0000 Na  0  3  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
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54337
>  <DSSTox_CID>
20501
>  <DSSTox_Generic_SID>
40501
>  <DSSTox_FileID>
20_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H17NaO2
>  <STRUCTURE_MolecularWeight>
228.2626
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ibuprofen (IB) Sodium
>  <TestSubstance_CASRN>
31121-93-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [15687-27-1]
>  <STRUCTURE_ChemicalName_IUPAC>
sodium 2-[4-(2-methylpropyl)phenyl]propanoate
>  <STRUCTURE_SMILES>
CC(C([O-])=O)C1=CC=C(CC(C)C)C=C1.[Na+]
>  <STRUCTURE_Parent_SMILES>
CC(C1=CC=C(C=C1)CC(C)C)C(=O)O
>  <STRUCTURE_InChI>
InChI=1/C13H18O2.Na/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);/q;+1/p-1/fC13H17O2.Na/q-1;m
>  <STRUCTURE_InChIKey>
PTTPUWGBPLLBKW-VDPRIERSCZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-20
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-20
$$$$
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.4187   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -2.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -2.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -5.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -3.4187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1971   -6.0205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -7.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -8.7433    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4287   -8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -6.8877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4541   -9.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985  -10.0845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -9.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -6.8877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -7.4020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -3.9632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  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  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54338
>  <DSSTox_CID>
14357
>  <DSSTox_Generic_SID>
34357
>  <DSSTox_FileID>
21_ARYEXP_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>
E-MAXD-20
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-20
$$$$
 26 29  0  0  1  0  0  0  0  0999 V2000
    6.9098   -2.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9098   -4.0282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7631   -4.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7631   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -4.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6065   -4.0282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6065   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -4.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9638   -3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1761   -2.2933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5849   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631   -3.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -5.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -5.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -1.0270    0.0000 C   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  2  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54339
>  <DSSTox_CID>
2370
>  <DSSTox_Generic_SID>
22370
>  <DSSTox_FileID>
22_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-MEXP-132;E-SMDB-2701;E-GEOD-108;E-TABM-345;E-GEOD-6439;E-GEOD-6440;E-GEOD-106;E-GEOD-8238
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-132;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2701;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-108;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-345;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6439;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6440;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-106;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8238
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54340
>  <DSSTox_Generic_SID>
36751
>  <DSSTox_FileID>
23_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
anti-IgG (human)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-316
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-316
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54341
>  <DSSTox_Generic_SID>
36749
>  <DSSTox_FileID>
24_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cysteine-rich Interdomain Region (CIDR)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-316
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-316
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54342
>  <DSSTox_Generic_SID>
36750
>  <DSSTox_FileID>
25_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Glutathione-S-transferase (GST)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-316
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-316
$$$$
 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>
54343
>  <DSSTox_CID>
3733
>  <DSSTox_Generic_SID>
23733
>  <DSSTox_FileID>
26_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H16O2
>  <STRUCTURE_MolecularWeight>
144.2114
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Valproic acid
>  <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>
Treatment
>  <Experiment_Accession>
E-MEXP-45;E-TOXM-19;E-GEOD-2303;E-GEOD-1648;E-GEOD-1615;E-GEOD-2668;E-GEOD-9247
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-45;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-19;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2303;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1648;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1615;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2668;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9247
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54344
>  <DSSTox_Generic_SID>
36699
>  <DSSTox_FileID>
27_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Placenta Growth Factor (PIGF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-6;E-GEOD-837
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-6;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-837
$$$$
 65 69  0  0  1  0  0  0  0  0999 V2000
    7.3256   -6.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -7.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -7.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -6.8362    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.2135   -8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   -7.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   -6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2855   -8.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -5.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -2.9857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9993   -3.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156   -4.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597   -3.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1876   -4.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -5.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2155   -5.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2155   -9.0551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1713   -9.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434   -9.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1713  -10.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271  -11.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992  -10.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992   -9.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551  -11.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -4.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2434   -9.6587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2434  -10.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3154   -9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272  -10.8171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9830  -11.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830  -12.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551  -10.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109  -11.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8831  -10.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109  -12.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668  -13.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668  -14.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389  -12.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389  -11.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -8.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -3.6057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9273   -4.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -3.0020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8831   -1.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8389   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -5.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -4.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -7.9782    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8926   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -8.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -7.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -1.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 65  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 36 30  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 46  2  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 47 62  1  0  0  0  0
 63 47  1  1  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  6  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  2  0  0  0  0
 58 63  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 64  1  0  0  0  0
 61 63  1  0  0  0  0
M  END
>  <DSSTox_RID>
54345
>  <DSSTox_CID>
16709
>  <DSSTox_Generic_SID>
36709
>  <DSSTox_FileID>
28_ARYEXP_v1a
>  <STRUCTURE_Formula>
C39H54N10O14S
>  <STRUCTURE_MolecularWeight>
918.9697
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Alpha-Amanitine (Alpha-AM)
>  <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>
Treatment
>  <Experiment_Accession>
E-MEXP-74
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-74
$$$$
 27 30  0  0  1  0  0  0  0  0999 V2000
    4.7032   -3.7357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5422   -4.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5422   -5.7718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3811   -6.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9641   -2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -4.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3439   -2.2633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3439   -1.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3811   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -5.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8812   -5.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -7.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -7.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -8.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137   -0.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -2.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -3.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -6.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3 27  1  6  0  0  0
  3 12  1  0  0  0  0
  4 17  1  6  0  0  0
  4 20  1  1  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  8 22  1  6  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  6  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54346
>  <DSSTox_CID>
16711
>  <DSSTox_Generic_SID>
36711
>  <DSSTox_FileID>
29_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H34O4
>  <STRUCTURE_MolecularWeight>
338.4816
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Aphidicolin (AC)
>  <TestSubstance_CASRN>
38966-21-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol
>  <STRUCTURE_SMILES>
O[C@@]3(CO)[C@@]1([H])C[C@]([C@]4([H])C1)(CC3)[C@](CC[C@H]2O)(C)[C@](CC4)([H])[C@]2(C)CO
>  <STRUCTURE_Parent_SMILES>
O[C@@]3(CO)[C@@]1([H])C[C@]([C@]4([H])C1)(CC3)[C@](CC[C@H]2O)(C)[C@](CC4)([H])[C@]2(C)CO
>  <STRUCTURE_InChI>
InChI=1/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
>  <STRUCTURE_InChIKey>
NOFOAYPPHIUXJR-APNQCZIXBU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-74
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-74
$$$$
 21 22  0  0  1  0  0  0  0  0999 V2000
    0.9431   -0.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5952   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -3.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8203   -2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251   -0.5952    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
    1.1904   -4.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -1.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1644   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606   -3.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -3.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -2.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -4.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  6  0  0  0
  9 10  1  0  0  0  0
  9 19  1  6  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 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
54347
>  <DSSTox_CID>
4882
>  <DSSTox_Generic_SID>
24882
>  <DSSTox_FileID>
30_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H23NO4
>  <STRUCTURE_MolecularWeight>
281.3474
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cycloheximide (CHX)
>  <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>
Treatment
>  <Experiment_Accession>
E-MEXP-74;E-MEXP-172;E-MNIA-85;E-GEOD-911;E-MEXP-526;E-GEOD-3060;E-GEOD-7646;E-MIMR-681;E-TABM-141
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-74;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-172;http://www.ebi.ac.uk/arrayexpress/experiments/E-MNIA-85;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-911;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-526;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3060;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7646;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-681;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-141
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -2.6589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54348
>  <DSSTox_CID>
439
>  <DSSTox_Generic_SID>
20439
>  <DSSTox_FileID>
31_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H4Cl2O
>  <STRUCTURE_MolecularWeight>
163.0014
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2,4-Dichlorophenol (DCP)
>  <TestSubstance_CASRN>
120-83-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2,4-dichlorophenol
>  <STRUCTURE_SMILES>
ClC1=C(C=CC(=C1)Cl)O
>  <STRUCTURE_Parent_SMILES>
ClC1=C(C=CC(=C1)Cl)O
>  <STRUCTURE_InChI>
InChI=1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
>  <STRUCTURE_InChIKey>
HFZWRUODUSTPEG-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-865
$$$$
 40 39  0  0  0  0  0  0  0  0999 V2000
    1.1721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4137   -0.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5407   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0570   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3561   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4831   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6552   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8273   -1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9994   -0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0814   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2535   -0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4256   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5977   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7247   -1.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8968   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0238   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1959   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3680   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5401   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6671   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8392   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9662   -1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1383   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2654   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4375   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6096   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7817   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9087   -1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0808   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
54349
>  <DSSTox_CID>
19721
>  <DSSTox_Generic_SID>
39721
>  <DSSTox_FileID>
32_ARYEXP_v1a
>  <STRUCTURE_Formula>
C30H62O10
>  <STRUCTURE_MolecularWeight>
582.8073
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Polyoxyethylen-9-laurylether (POELE)
>  <TestSubstance_CASRN>
3055-99-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol
>  <STRUCTURE_SMILES>
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC
>  <STRUCTURE_Parent_SMILES>
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC
>  <STRUCTURE_InChI>
InChI=1/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
>  <STRUCTURE_InChIKey>
ONJQDTZCDSESIW-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-865
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4703   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54350
>  <DSSTox_CID>
16768
>  <DSSTox_Generic_SID>
36768
>  <DSSTox_FileID>
33_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H11NO3
>  <STRUCTURE_MolecularWeight>
169.1778
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
6-OHDA (6-hydroxydopamine)
>  <TestSubstance_CASRN>
1199-18-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
5-(2-aminoethyl)benzene-1,2,4-triol
>  <STRUCTURE_SMILES>
OC(C=C1O)=C(CCN)C=C1O
>  <STRUCTURE_Parent_SMILES>
OC(C=C1O)=C(CCN)C=C1O
>  <STRUCTURE_InChI>
InChI=1/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2
>  <STRUCTURE_InChIKey>
DIVDFFZHCJEHGG-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-RZPD-3
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-3
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54351
>  <DSSTox_Generic_SID>
36769
>  <DSSTox_FileID>
34_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
PMSG (Pregnant Mare Serum Gonadotropin)
>  <TestSubstance_CASRN>
9002-70-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-RZPD-7
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-7
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54352
>  <DSSTox_Generic_SID>
36770
>  <DSSTox_FileID>
35_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Human Chorionic Gonadotropin (hCG)
>  <TestSubstance_CASRN>
9002-61-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-RZPD-7;E-MIMR-282;E-RZPD-10
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-7;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-282;http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-10
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54353
>  <DSSTox_Generic_SID>
40498
>  <DSSTox_FileID>
36_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Human Chorionic Gonadotropin S3 (hCGS3)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-RZPD-7
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-7
$$$$
 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
    5.7611   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -5.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700   -5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -1.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54354
>  <DSSTox_CID>
827
>  <DSSTox_Generic_SID>
20827
>  <DSSTox_FileID>
37_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H15Cl3O2
>  <STRUCTURE_MolecularWeight>
345.6481
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methoxychlor
>  <TestSubstance_CASRN>
72-43-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene]
>  <STRUCTURE_SMILES>
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl
>  <STRUCTURE_Parent_SMILES>
ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
>  <STRUCTURE_InChIKey>
IAKOZHOLGAGEJT-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494   -4.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
54355
>  <DSSTox_CID>
182
>  <DSSTox_Generic_SID>
20182
>  <DSSTox_FileID>
38_ARYEXP_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>
E-TOXM-31;E-TABM-12;E-MIMR-282;E-GEOD-4650;E-GEOD-5200;E-GEOD-10270
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-282;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4650;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10270
$$$$
 31 35  0  0  1  0  0  0  0  0999 V2000
    8.0602   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -5.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0602   -5.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -3.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -4.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4672   -5.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355   -3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -2.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6186   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -4.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632   -5.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -9.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -8.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7940   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157  -10.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -7.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -3.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  6  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  6  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  6  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  2  0  0  0  0
 18 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  2  0  0  0  0
 20 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54356
>  <DSSTox_CID>
1248
>  <DSSTox_Generic_SID>
21248
>  <DSSTox_FileID>
39_ARYEXP_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>
E-TOXM-31;E-GEOD-3709;E-GEOD-4773
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4773
$$$$
 10 11  0  0  0  0  0  0  0  0999 V2000
    3.4558   -2.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DSSTox_RID>
54357
>  <DSSTox_CID>
1798
>  <DSSTox_Generic_SID>
21798
>  <DSSTox_FileID>
40_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H7N
>  <STRUCTURE_MolecularWeight>
129.1586
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Quinoline
>  <TestSubstance_CASRN>
91-22-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
quinoline
>  <STRUCTURE_SMILES>
N1=CC=CC2=C1C=CC=C2
>  <STRUCTURE_Parent_SMILES>
N1=CC=CC2=C1C=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
>  <STRUCTURE_InChIKey>
SMWDFEZZVXVKRB-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 13 13  0  0  0  0  0  0  0  0999 V2000
    5.3175   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126    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  9  2  0  0  0  0
  1 10  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54358
>  <DSSTox_CID>
2527
>  <DSSTox_Generic_SID>
22527
>  <DSSTox_FileID>
41_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H12O3
>  <STRUCTURE_MolecularWeight>
180.2005
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Propyl-paraben
>  <TestSubstance_CASRN>
94-13-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
propyl 4-hydroxybenzoate
>  <STRUCTURE_SMILES>
C(C1=CC=C(C=C1)O)(=O)OCCC
>  <STRUCTURE_Parent_SMILES>
C(C1=CC=C(C=C1)O)(=O)OCCC
>  <STRUCTURE_InChI>
InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
>  <STRUCTURE_InChIKey>
QELSKZZBTMNZEB-UHFFFAOYAD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 19 20  0  0  0  0  0  0  0  0999 V2000
    5.3390   -2.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.3251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.3251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -4.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211   -3.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -3.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54359
>  <DSSTox_CID>
4261
>  <DSSTox_Generic_SID>
24261
>  <DSSTox_FileID>
42_ARYEXP_v1a
>  <STRUCTURE_Formula>
C11H12NO4PS2
>  <STRUCTURE_MolecularWeight>
317.321
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Phosmet
>  <TestSubstance_CASRN>
732-11-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate
>  <STRUCTURE_SMILES>
COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O
>  <STRUCTURE_Parent_SMILES>
COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O
>  <STRUCTURE_InChI>
InChI=1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
>  <STRUCTURE_InChIKey>
LMNZTLDVJIUSHT-UHFFFAOYAV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 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
    1.9991   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -3.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -3.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819   -1.9164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1262   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4360   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -2.5782    0.0000 C   0  0  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54360
>  <DSSTox_CID>
2292
>  <DSSTox_Generic_SID>
22292
>  <DSSTox_FileID>
43_ARYEXP_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>
E-TOXM-31;E-GEOD-7955
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7955
$$$$
 14 15  0  0  0  0  0  0  0  0999 V2000
    1.3342   -1.1383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9960   -1.1383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -2.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3302   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54361
>  <DSSTox_CID>
14799
>  <DSSTox_Generic_SID>
34799
>  <DSSTox_FileID>
44_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H14N2
>  <STRUCTURE_MolecularWeight>
186.2519
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Paraquat
>  <TestSubstance_CASRN>
4685-14-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
ammonium
>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-dimethyl-4,4'-bipyridinium
>  <STRUCTURE_SMILES>
C[n+]1ccc(cc1)c2cc[n+](C)cc2
>  <STRUCTURE_Parent_SMILES>
C[n+]1ccc(cc1)c2cc[n+](C)cc2
>  <STRUCTURE_InChI>
InChI=1/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
>  <STRUCTURE_InChIKey>
INFDPOAKFNIJBF-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31;E-MEXP-152;E-GEOD-6992;E-MEXP-1043
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-152;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6992;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1043
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.6600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
>  <DSSTox_RID>
54362
>  <DSSTox_CID>
9
>  <DSSTox_Generic_SID>
20009
>  <DSSTox_FileID>
45_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H3N
>  <STRUCTURE_MolecularWeight>
41.0519
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Acetonitrile
>  <TestSubstance_CASRN>
75-05-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
acetonitrile
>  <STRUCTURE_SMILES>
CC#N
>  <STRUCTURE_Parent_SMILES>
CC#N
>  <STRUCTURE_InChI>
InChI=1/C2H3N/c1-2-3/h1H3
>  <STRUCTURE_InChIKey>
WEVYAHXRMPXWCK-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 69 75  0  0  1  0  0  0  0  0999 V2000
   14.1224  -12.7722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1224  -14.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2292  -12.1081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9271  -12.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0782  -11.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982  -14.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2292  -14.7422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2292  -10.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3581  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9271  -10.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3581  -14.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2292  -16.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3803  -10.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1224  -10.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8425  -10.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5092  -14.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4024   -8.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8425   -8.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   -8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -8.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7136   -8.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5977   -6.9284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2956   -6.8620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7136   -6.8841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5847   -8.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688   -6.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7045   -7.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   -5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1888   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5847   -6.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646   -6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   -6.9284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7045   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9714   -6.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -6.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8646   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   -5.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9844   -7.5703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2344   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -6.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9844   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9844   -8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1355   -6.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -3.9844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9544   -5.9544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8555   -9.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -4.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1055   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -6.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -3.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -3.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3867   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -4.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -1.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1068   -3.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1068   -2.6341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   -0.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0782  -15.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3581  -11.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -5.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   -8.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -7.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1355   -8.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -5.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 63  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 64  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 65  1  6  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 35  2  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 66  1  6  0  0  0
 34 38  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 67  1  1  0  0  0
 38 42  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 68  1  6  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 46 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 69  1  1  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  1  0  0  0
 57 60  1  1  0  0  0
 57 58  1  0  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
M  END
>  <DSSTox_RID>
54363
>  <DSSTox_CID>
3892
>  <DSSTox_Generic_SID>
23892
>  <DSSTox_FileID>
46_ARYEXP_v1a
>  <STRUCTURE_Formula>
C48H72O14
>  <STRUCTURE_MolecularWeight>
873.0769
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
Abamectin
>  <TestSubstance_CASRN>
71751-41-2
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of B1a [65195-55-3] ethyl form and B1b [65195-56-4] methyl form (4:1); structure shown B1a; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2aE,4E,8E)-(5'S,6S,6'R,7S,11R,13S,15S,17aR,20R,20aR,20bS)-6'-((S)-sec-Butyl)-5',6,6',7,10,11,14,15,17a,20,20a,20b-dodecahydro-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxospiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
>  <STRUCTURE_SMILES>
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7
>  <STRUCTURE_Parent_SMILES>
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(\C)=C\C[C@@H]7C[C@H](OC(=O)[C@@H]4/C=C(/C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@]6(/C=C\[C@H](C)[C@H](O6)[C@@H](C)CC)O7
>  <STRUCTURE_InChI>
InChI=1/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
>  <STRUCTURE_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNBB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 15 16  0  0  0  0  0  0  0  0999 V2000
    1.1543   -0.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54364
>  <DSSTox_CID>
247
>  <DSSTox_Generic_SID>
20247
>  <DSSTox_FileID>
47_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H11NO2
>  <STRUCTURE_MolecularWeight>
201.2212
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Carbaryl
>  <TestSubstance_CASRN>
63-25-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
naphthalen-1-yl methylcarbamate
>  <STRUCTURE_SMILES>
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC
>  <STRUCTURE_Parent_SMILES>
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC
>  <STRUCTURE_InChI>
InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H
>  <STRUCTURE_InChIKey>
CVXBEEMKQHEXEN-NDKGDYFDCM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.8456   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -1.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -1.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -2.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54365
>  <DSSTox_CID>
39
>  <DSSTox_Generic_SID>
39223
>  <DSSTox_FileID>
48_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H14N2O2S
>  <STRUCTURE_MolecularWeight>
190.2633
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Aldicarb
>  <TestSubstance_CASRN>
116-06-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
>  <STRUCTURE_SMILES>
CC(C=NOC(=O)NC)(SC)C
>  <STRUCTURE_Parent_SMILES>
CC(C=NOC(=O)NC)(SC)C
>  <STRUCTURE_InChI>
InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H
>  <STRUCTURE_InChIKey>
QGLZXHRNAYXIBU-RVKZGWQMDN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 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>
54366
>  <DSSTox_CID>
686
>  <DSSTox_Generic_SID>
20686
>  <DSSTox_FileID>
49_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H6Cl6
>  <STRUCTURE_MolecularWeight>
290.8298
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lindane
>  <TestSubstance_CASRN>
58-89-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
lindane (gamma-HCH); stereochem; same 2D structure alpha-HCH [319-84-6]; beta-HCH [319-85-7]; delta-HCH [319-86-8]; epsilon-HCH [6108-10-7]; zeta-HCH or iota-HCH [6108-11-8]; eta-HCH  [6108-12-9]; theta-HCH [6108-13-0]
>  <STRUCTURE_ChemicalName_IUPAC>
(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane
>  <STRUCTURE_SMILES>
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
>  <STRUCTURE_Parent_SMILES>
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
>  <STRUCTURE_InChI>
InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+
>  <STRUCTURE_InChIKey>
JLYXXMFPNIAWKQ-GNIYUCBRBU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54367
>  <DSSTox_CID>
597
>  <DSSTox_Generic_SID>
20597
>  <DSSTox_FileID>
50_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6O2
>  <STRUCTURE_MolecularWeight>
62.0678
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ethylene glycol
>  <TestSubstance_CASRN>
107-21-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
ethylene glycol
>  <STRUCTURE_SMILES>
C(CO)O
>  <STRUCTURE_Parent_SMILES>
C(CO)O
>  <STRUCTURE_InChI>
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
>  <STRUCTURE_InChIKey>
LYCAIKOWRPUZTN-UHFFFAOYAD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 25 26  0  0  1  0  0  0  0  0999 V2000
    6.2882   -2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -4.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4478   -4.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -5.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096   -2.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.9966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9112   -5.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -1.7107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7607   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7978   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7332   -3.7753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4118   -3.7753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -5.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -5.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2405   -5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -1.5101    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  8  1  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  6  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54368
>  <DSSTox_CID>
20522
>  <DSSTox_Generic_SID>
40522
>  <DSSTox_FileID>
51_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H27N3O6
>  <STRUCTURE_MolecularWeight>
357.4021
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
IPP (Ile-Pro-Pro) Peptide treatment
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-{[1-(L-isoleucyloxy)-L-prolyl]oxy}-L-proline
>  <STRUCTURE_SMILES>
O=C(ON(CCC2)[C@@H]2C(O)=O)[C@H]1N(OC([C@H]([C@@H](C)CC)N)=O)CCC1
>  <STRUCTURE_Parent_SMILES>
O=C(ON(CCC2)[C@@H]2C(O)=O)[C@H]1N(OC([C@H]([C@@H](C)CC)N)=O)CCC1
>  <STRUCTURE_InChI>
InChI=1/C16H27N3O6/c1-3-10(2)13(17)16(23)25-19-9-5-7-12(19)15(22)24-18-8-4-6-11(18)14(20)21/h10-13H,3-9,17H2,1-2H3,(H,20,21)/t10-,11-,12-,13-/m0/s1/f/h20H
>  <STRUCTURE_InChIKey>
PYMGPHBZZUNHFE-VORWDCEJDB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-885
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-885
$$$$
 24 25  0  0  1  0  0  0  0  0999 V2000
    2.2215   -3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -2.1506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9024   -4.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -2.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -3.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4548   -3.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -1.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -2.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -2.9305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4251   -2.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824   -4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566   -4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966   -0.6617    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  8  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  6  0  0  0
 11 15  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
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  6  0  0  0
 19 23  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>
54369
>  <DSSTox_CID>
20641
>  <DSSTox_Generic_SID>
40641
>  <DSSTox_FileID>
52_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H25N3O6
>  <STRUCTURE_MolecularWeight>
343.3755
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
VPP(Val-Pro-Pro) Peptide treatment
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-{[1-(L-valyloxy)-L-prolyl]oxy}-L-proline
>  <STRUCTURE_SMILES>
O=C(ON(CCC1)[C@@H]1C(ON(CCC2)[C@@H]2C(O)=O)=O)[C@H](C(C)C)N
>  <STRUCTURE_Parent_SMILES>
O=C(ON(CCC1)[C@@H]1C(ON(CCC2)[C@@H]2C(O)=O)=O)[C@H](C(C)C)N
>  <STRUCTURE_InChI>
InChI=1/C15H25N3O6/c1-9(2)12(16)15(22)24-18-8-4-6-11(18)14(21)23-17-7-3-5-10(17)13(19)20/h9-12H,3-8,16H2,1-2H3,(H,19,20)/t10-,11-,12-/m0/s1/f/h19H
>  <STRUCTURE_InChIKey>
YRNQIPIDIWVWJZ-BBIIBLSGDN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-885
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-885
$$$$
 27 27  0  0  1  0  0  0  0  0999 V2000
    4.6115   -5.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -5.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6115   -7.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -5.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -3.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -5.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087   -5.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230   -7.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -5.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9244   -5.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -4.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3652   -5.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0213   -3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7352   -5.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5216   -5.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -7.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -7.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6203   -6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -3.7406    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  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 22 23  1  6  0  0  0
 22 26  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
M  END
>  <DSSTox_RID>
54370
>  <DSSTox_CID>
20539
>  <DSSTox_Generic_SID>
40539
>  <DSSTox_FileID>
53_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H32N4O6
>  <STRUCTURE_MolecularWeight>
388.4592
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
LKP (Leu-Lys-Pro) Peptide Treatment
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-[(N2-{[(2R)-2-amino-4-methylpentanoyl]oxy}-L-lysyl)oxy]-L-proline
>  <STRUCTURE_SMILES>
O=C(ON[C@@H](CCCCN)C(ON(CCC1)[C@@H]1C(O)=O)=O)[C@H](N)CC(C)C
>  <STRUCTURE_Parent_SMILES>
O=C(ON[C@@H](CCCCN)C(ON(CCC1)[C@@H]1C(O)=O)=O)[C@H](N)CC(C)C
>  <STRUCTURE_InChI>
InChI=1/C17H32N4O6/c1-11(2)10-12(19)16(24)26-20-13(6-3-4-8-18)17(25)27-21-9-5-7-14(21)15(22)23/h11-14,20H,3-10,18-19H2,1-2H3,(H,22,23)/t12-,13+,14+/m1/s1/f/h22H
>  <STRUCTURE_InChIKey>
YBRLZCQDCMIWHA-VBZASLNVDU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-885
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-885
$$$$
 22 26  0  0  0  0  0  0  0  0999 V2000
    4.6586   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54371
>  <DSSTox_CID>
409
>  <DSSTox_Generic_SID>
20409
>  <DSSTox_FileID>
54_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H14
>  <STRUCTURE_MolecularWeight>
278.3466
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dibenzathracene
>  <TestSubstance_CASRN>
53-70-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
benzo[k]tetraphene
>  <STRUCTURE_SMILES>
C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5
>  <STRUCTURE_Parent_SMILES>
C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5
>  <STRUCTURE_InChI>
InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H
>  <STRUCTURE_InChIKey>
LHRCREOYAASXPZ-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MAXD-39
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-39
$$$$
 23 26  0  0  1  0  0  0  0  0999 V2000
    6.9343   -1.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -3.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7681   -3.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6289   -3.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4806   -3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -1.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6289   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -2.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -4.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -4.3597    0.0000 H   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
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54372
>  <DSSTox_CID>
573
>  <DSSTox_Generic_SID>
20573
>  <DSSTox_FileID>
55_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H24O2
>  <STRUCTURE_MolecularWeight>
272.382
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Oestradiol
>  <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>
InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
>  <STRUCTURE_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCBJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MAXD-39;E-GEOD-4025;E-GEOD-848;E-SMDB-1443;E-AFMX-13;E-GEOD-1045;E-GEOD-1153;E-GEOD-2195;E-GEOD-2251;E-GEOD-2292;E-GEOD-2889;E-MEXP-1053;E-TABM-231;E-GEOD-2225;E-GEOD-3013;E-TABM-275;E-MEXP-1147;E-GEOD-1819;E-GEOD-1839;E-MEXP-1644;E-GEOD-11352;E-GEOD-11506;E-GEOD-8383;E-GEOD-10097;E-GEOD-6954;E-GEOD-3834;E-GEOD-3858;E-MEXP-1227;E-MEXP-984;E-MEXP-969;E-GEOD-4664;E-GEOD-5200;E-GEOD-5315;E-GEOD-5537;E-GEOD-5868;E-GEOD-6931;E-GEOD-7798;E-GEOD-8597;E-GEOD-9117;E-GEOD-9371;E-GEOD-9757;E-GEOD-9758;E-GEOD-9759;E-GEOD-11115
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-39;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4025;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-848;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1443;http://www.ebi.ac.uk/arrayexpress/experiments/E-AFMX-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1045;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1153;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2195;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2251;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2292;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2889;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1053;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-231;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2225;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3013;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-275;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1147;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1819;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1839;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1644;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11352;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11506;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8383;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10097;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6954;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3834;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3858;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1227;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-984;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-969;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4664;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5315;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5537;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5868;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6931;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7798;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8597;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9117;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9371;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9757;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9758;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9759;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11115
$$$$
 19 19  0  0  1  0  0  0  0  0999 V2000
    3.5025   -1.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3042   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -3.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -3.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170   -3.9633    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  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
54373
>  <DSSTox_CID>
16766
>  <DSSTox_Generic_SID>
36766
>  <DSSTox_FileID>
56_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-CAGE-48;E-NASC-45;E-GEOD-3454;E-MEXP-475;E-TABM-225;E-MEXP-1443;E-GEOD-5700;E-GEOD-5521;E-GEOD-6171;E-GEOD-6173;E-GEOD-7112
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-48;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-45;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3454;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-475;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-225;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1443;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5700;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5521;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6171;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6173;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7112
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <DSSTox_RID>
54374
>  <DSSTox_CID>
5931
>  <DSSTox_Generic_SID>
26378
>  <DSSTox_FileID>
57_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H4
>  <STRUCTURE_MolecularWeight>
28.0532
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ethylene
>  <TestSubstance_CASRN>
74-85-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
ethylene
>  <STRUCTURE_SMILES>
C=C
>  <STRUCTURE_Parent_SMILES>
C=C
>  <STRUCTURE_InChI>
InChI=1/C2H4/c1-2/h1-2H2
>  <STRUCTURE_InChIKey>
VGGSQFUCUMXWEO-UHFFFAOYAE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-CAGE-83;E-CAGE-96;E-CAGE-171;E-GEOD-537;E-MEXP-460;E-NASC-20;E-GEOD-5174;E-GEOD-6150;E-GEOD-7432
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-83;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-96;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-171;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-537;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-460;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-20;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5174;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6150;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7432
$$$$
 15 15  0  0  1  0  0  0  0  0999 V2000
    3.5221   -6.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5937   -5.3186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9318   -7.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -7.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -5.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -7.8795    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 11  1  6  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54375
>  <DSSTox_CID>
17665
>  <DSSTox_Generic_SID>
37665
>  <DSSTox_FileID>
58_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-CAGE-96;E-ATMX-18;E-CAGE-171;E-MEXP-460;E-ATMX-15;E-ATMX-17;E-TABM-60;E-GEOD-5605;E-GEOD-11158
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-96;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-18;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-171;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-460;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-15;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-17;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-60;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5605;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11158
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54376
>  <DSSTox_Generic_SID>
36696
>  <DSSTox_FileID>
59_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Tumor Necrosis Factor Alpha (TNF-alpha)
>  <TestSubstance_CASRN>
308079-78-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-CBIL-3;E-GEOD-1474;E-GEOD-2504;E-GEOD-1541;E-GEOD-2489
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-3;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1474;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2504;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1541;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2489
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54377
>  <DSSTox_Generic_SID>
40475
>  <DSSTox_FileID>
60_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Exendin-4 (EX-4)
>  <TestSubstance_CASRN>
141758-74-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-CBIL-5
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-5
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54378
>  <DSSTox_Generic_SID>
40503
>  <DSSTox_FileID>
61_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Immunodominany Region 1 (IDR-1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-FPMI-8
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-8
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54379
>  <DSSTox_Generic_SID>
36695
>  <DSSTox_FileID>
62_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Lipopolysaccharides (LPS)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDReference
>  <Experiment_Accession>
E-FPMI-4;E-FPMI-6;E-FPMI-8;E-GEOD-3037;E-GEOD-3491;E-GEOD-3565;E-MEXP-172;E-MEXP-38;E-MEXP-39;E-MEXP-927;E-MEXP-940;E-TIGR-7;E-TIGR-8;E-GEOD-2002;E-GEOD-2411;E-GEOD-2706;E-GEOD-3140;E-GEOD-3253;E-MEXP-506;E-MEXP-868;E-SMDB-3728;E-TABM-350;E-GEOD-4748;E-GEOD-1541;E-MEXP-1103;E-MEXP-177;E-MEXP-420;E-GEOD-4984;E-MEXP-1325;E-GEOD-1906;E-GEOD-1382;E-GEOD-2278;E-GEOD-3993;E-GEOD-2396;E-GEOD-8592;E-GEOD-3982;E-MEXP-1017;E-MEXP-472;E-GEOD-1459;E-GEOD-5615;E-GEOD-5616;E-GEOD-5906;E-GEOD-7348;E-GEOD-7524;E-GEOD-7768;E-GEOD-8553;E-GEOD-8566;E-GEOD-8608;E-GEOD-9509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-4;http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-6;http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3037;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3491;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3565;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-172;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-38;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-39;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-927;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-940;http://www.ebi.ac.uk/arrayexpress/experiments/E-TIGR-7;http://www.ebi.ac.uk/arrayexpress/experiments/E-TIGR-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2002;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2411;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2706;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3140;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3253;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-506;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-868;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3728;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-350;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4748;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1541;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1103;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-177;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-420;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4984;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1325;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1906;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1382;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2278;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3993;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2396;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8592;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3982;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1017;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-472;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1459;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5615;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5616;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5906;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7348;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7524;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7768;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8553;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8566;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8608;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9509
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54380
>  <DSSTox_Generic_SID>
37667
>  <DSSTox_FileID>
63_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
LL-37 Peptide
>  <TestSubstance_CASRN>
143108-26-3
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
cathelicidin peptide; mw 4493
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-FPMI-4;E-FPMI-6
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-4;http://www.ebi.ac.uk/arrayexpress/experiments/E-FPMI-6
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    0.4898   -2.3048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -1.8150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4571   -1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -3.1460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.1524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -3.1460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54381
>  <DSSTox_CID>
752
>  <DSSTox_Generic_SID>
20752
>  <DSSTox_FileID>
64_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H2ClF5O
>  <STRUCTURE_MolecularWeight>
184.4924
>  <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>
E-GEOD-1779;E-GEOD-358;E-GEOD-6433;E-GEOD-752;E-GEOD-359;E-GEOD-2982
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1779;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-358;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6433;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-752;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-359;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2982
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54382
>  <DSSTox_Generic_SID>
40468
>  <DSSTox_FileID>
65_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Endotoxin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
a lipopolysaccharide isolated from outer membrane of gram-negative bacteria
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2322;E-GEOD-3026
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2322;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3026
$$$$
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4487   -2.6671    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -3.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -2.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -6.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -6.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -6.6556    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  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
54383
>  <DSSTox_CID>
20389
>  <DSSTox_Generic_SID>
40389
>  <DSSTox_FileID>
66_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H16BNO
>  <STRUCTURE_MolecularWeight>
225.0939
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-aminoethoxydephenylborate (2-APB)
>  <TestSubstance_CASRN>
524-95-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-aminoethyl diphenylborinate
>  <STRUCTURE_SMILES>
NCCOB(C2=CC=CC=C2)C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
NCCOB(C2=CC=CC=C2)C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
>  <STRUCTURE_InChIKey>
BLZVCIGGICSWIG-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2883
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2883
$$$$
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.4554   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -4.6532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9107   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -1.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -1.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.6634    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
    6.9107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -5.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -7.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -5.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -7.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -7.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -8.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -4.6532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9898    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1518   -5.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  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
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54384
>  <DSSTox_CID>
3370
>  <DSSTox_Generic_SID>
23370
>  <DSSTox_FileID>
67_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H26N2O7
>  <STRUCTURE_MolecularWeight>
418.4403
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nimodipine
>  <TestSubstance_CASRN>
66085-59-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-methylethyl 2-(methyloxy)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
>  <STRUCTURE_SMILES>
C2=CC(C1C(C(=O)OC(C)C)=C(C)NC(C)=C1C(=O)OCCOC)=CC(N(=O)=O)=C2
>  <STRUCTURE_Parent_SMILES>
C2=CC(C1C(C(=O)OC(C)C)=C(C)NC(C)=C1C(=O)OCCOC)=CC(N(=O)=O)=C2
>  <STRUCTURE_InChI>
InChI=1/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
>  <STRUCTURE_InChIKey>
UIAGMCDKSXEBJQ-UHFFFAOYAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2883
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2883
$$$$
 47 49  0  0  1  0  0  0  0  0999 V2000
   10.0564   -5.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3501   -4.0556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8822   -6.3862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5612   -3.4684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2035   -6.3862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0477   -5.3402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7541   -4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4602   -7.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   -8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256   -7.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7535   -5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213   -4.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2123   -3.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5432   -6.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469   -7.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5615   -8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   -9.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3873   -5.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3692   -4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0299   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3512   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3690   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2219   -2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006   -2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5796   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2399   -1.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -4.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   -4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -5.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123   -2.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -5.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   -6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633   -8.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814   -7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  1  0  0  0
  3  8  1  1  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  1  1  0  0  0
 10 16  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  6  0  0  0
 13 32  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 30 31  1  0  0  0  0
 31 42  2  0  0  0  0
 31 43  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <DSSTox_RID>
54385
>  <DSSTox_CID>
20621
>  <DSSTox_Generic_SID>
40621
>  <DSSTox_FileID>
68_ARYEXP_v1a
>  <STRUCTURE_Formula>
C34H50O12
>  <STRUCTURE_MolecularWeight>
650.7536
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Thapsigargin
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-2883;E-TABM-240
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2883;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-240
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54386
>  <DSSTox_Generic_SID>
37647
>  <DSSTox_FileID>
69_ARYEXP_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>
E-GEOD-2973;E-MEXP-927;E-CBIL-10;E-CBIL-8;E-GEOD-1432;E-GEOD-1552;E-GEOD-1815;E-GEOD-3337;E-GEOD-4232;E-GEOD-7216;E-MEXP-288;E-SMDB-17;E-SMDB-3728;E-SMDB-3827;E-GEOD-2421;E-GEOD-440;E-MEXP-1023;E-MEXP-321;E-GEOD-1132;E-GEOD-1925;E-GEOD-3920;E-GEOD-6092
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2973;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-927;http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1432;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1552;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1815;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3337;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4232;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-288;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-17;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3728;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3827;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2421;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-440;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1023;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-321;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1925;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3920;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6092
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54387
>  <DSSTox_Generic_SID>
40495
>  <DSSTox_FileID>
70_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
High Mobility Group Box 1 Antibody(HMGB1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3037
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3037
$$$$
 30 33  0  0  1  0  0  0  0  0999 V2000
    6.9519   -2.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6490   -4.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4922   -4.6706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9519   -4.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7950   -4.6706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2277   -2.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4922   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -2.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7950   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -3.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3461   -4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2277   -4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -6.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -5.1247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575   -2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467   -3.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -3.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519   -5.3410    0.0000 H   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  9  1  0  0  0  0
  1 23  1  1  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  6  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5 15  1  0  0  0  0
  5 29  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  6  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  1  0  0  0
 10 26  1  6  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54388
>  <DSSTox_CID>
384
>  <DSSTox_Generic_SID>
20384
>  <DSSTox_FileID>
71_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H29FO5
>  <STRUCTURE_MolecularWeight>
392.4611
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dexamethasone (DEX)
>  <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>
E-GEOD-3040;E-MEXP-39;E-MEXP-52;E-NASC-25;E-GEOD-1815;E-GEOD-3959;E-GEOD-4917;E-GEOD-911;E-MEXP-774;E-GEOD-3306;E-GEOD-1123;E-GEOD-484;E-GEOD-4165;E-GEOD-8383;E-GEOD-7646;E-MEXP-1244;E-GEOD-2428;E-GEOD-3339;E-GEOD-5463;E-GEOD-6155;E-GEOD-6216;E-GEOD-7683;E-GEOD-9630;E-GEOD-9702;E-GEOD-10311
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3040;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-39;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-52;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-25;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1815;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3959;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4917;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-911;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-774;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3306;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-484;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4165;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8383;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7646;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1244;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2428;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3339;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5463;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6155;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6216;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7683;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9630;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9702;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10311
$$$$
  6  6  0  0  0  0  0  0  0  0999 V2000
    0.2021   -0.8259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
54389
>  <DSSTox_CID>
17052
>  <DSSTox_Generic_SID>
37052
>  <DSSTox_FileID>
72_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H2S3
>  <STRUCTURE_MolecularWeight>
134.243
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3H-1,2-dithiole-3-thione (D3T)
>  <TestSubstance_CASRN>
534-25-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3H-1,2-dithiole-3-thione
>  <STRUCTURE_SMILES>
S=C1SSC=C1
>  <STRUCTURE_Parent_SMILES>
S=C1SSC=C1
>  <STRUCTURE_InChI>
InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2H
>  <STRUCTURE_InChIKey>
LZENMJMJWQSSNJ-UHFFFAOYAS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3173
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3173
$$$$
 34 33  0  0  1  0  0  0  0  0999 V2000
    8.0511   -6.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    9.2034   -3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -2.6787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3557   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3557   -0.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4930   -2.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752   -2.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -6.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -6.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -2.0053    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  1  0  0  0
  1 21  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3 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
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 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
 21 22  2  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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54390
>  <DSSTox_CID>
20533
>  <DSSTox_Generic_SID>
40533
>  <DSSTox_FileID>
73_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H40N2O6S
>  <STRUCTURE_MolecularWeight>
496.6599
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Leukotriene D4 (LTD4)
>  <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>
E-GEOD-3589;E-GEOD-1644
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3589;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1644
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54391
>  <DSSTox_Generic_SID>
40626
>  <DSSTox_FileID>
74_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Thrombin
>  <TestSubstance_CASRN>
2594047
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3589;E-MEXP-477;E-MEXP-952
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3589;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-477;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-952
$$$$
 18 20  0  0  0  0  0  0  0  0999 V2000
    9.2104   -2.6618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -2.6618    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
  4 18  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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
54392
>  <DSSTox_CID>
1315
>  <DSSTox_Generic_SID>
21315
>  <DSSTox_FileID>
75_ARYEXP_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>
E-GEOD-3667;E-GEOD-2812;E-GEOD-7765;E-MEXP-498;E-MEXP-499;E-MEXP-758;E-GEOD-1123;E-MEXP-1231;E-MEXP-23;E-GEOD-4859;E-GEOD-4873;E-GEOD-5789;E-GEOD-9020;E-GEOD-10184
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3667;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2812;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7765;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-498;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-499;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-758;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1231;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-23;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4859;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4873;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5789;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9020;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10184
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    5.7459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -0.6509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0171    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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54393
>  <DSSTox_CID>
20578
>  <DSSTox_Generic_SID>
40578
>  <DSSTox_FileID>
76_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H15NO
>  <STRUCTURE_MolecularWeight>
165.2322
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
para-methoxyamphetamine (PMA)
>  <TestSubstance_CASRN>
64-13-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-methoxyphenyl)propan-2-amine
>  <STRUCTURE_SMILES>
NC(C)CC1=CC=C(OC)C=C1
>  <STRUCTURE_Parent_SMILES>
NC(C)CC1=CC=C(OC)C=C1
>  <STRUCTURE_InChI>
InChI=1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
>  <STRUCTURE_InChIKey>
NEGYEDYHPHMHGK-UHFFFAOYAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-3720
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3720
$$$$
 52 53  0  0  1  0  0  0  0  0999 V2000
    2.2991   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -8.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -8.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6154   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -8.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9144   -6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -8.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5298   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6707   -8.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8289   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6707   -9.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   -8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861   -8.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -4.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2991   -3.5955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.2645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4572   -1.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1582   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8946   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -2.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652   -1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1962   -1.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0778   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1668   -2.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5143   -2.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941   -1.6768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4313   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6016   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 46  1  1  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 48  1  6  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 45 49  1  6  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
M  END
>  <DSSTox_RID>
54394
>  <DSSTox_CID>
20521
>  <DSSTox_Generic_SID>
40521
>  <DSSTox_FileID>
77_ARYEXP_v1a
>  <STRUCTURE_Formula>
C41H72O9
>  <STRUCTURE_MolecularWeight>
709.005
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ionomycin
>  <TestSubstance_CASRN>
56092-81-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid
>  <STRUCTURE_SMILES>
O/C([C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@@H](O)C[C@]1([H])CC[C@]([C@@]2([H])CC[C@]([C@@H](C)O)(C)O2)(C)O1)O)=C\C([C@H](C[C@@H](C)C[C@H](C)CCC(O)=O)C)=O
>  <STRUCTURE_Parent_SMILES>
O/C([C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@@H](O)C[C@]1([H])CC[C@]([C@@]2([H])CC[C@]([C@@H](C)O)(C)O2)(C)O1)O)=C\C([C@H](C[C@@H](C)C[C@H](C)CCC(O)=O)C)=O
>  <STRUCTURE_InChI>
InChI=1/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1/f/h46H
>  <STRUCTURE_InChIKey>
PGHMRUGBZOYCAA-VPQNTYSIDP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-3720
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3720
$$$$
  6  4  0  0  0  0  0  0  0  0999 V2000
    0.0634   -3.7296    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.1524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.4960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8238   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
54395
>  <DSSTox_CID>
14479
>  <DSSTox_Generic_SID>
34479
>  <DSSTox_FileID>
78_ARYEXP_v1a
>  <STRUCTURE_Formula>
CuO4S
>  <STRUCTURE_MolecularWeight>
159.6086
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Copper Sulfate
>  <TestSubstance_CASRN>
7758-98-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
copper(2+) sulfate
>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Cu+2]
>  <STRUCTURE_InChI>
InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2
>  <STRUCTURE_InChIKey>
ARUVKPQLZAKDPS-NJTCMIMLCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4152;E-UMCU-15;E-TABM-120;E-UMCU-13
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4152;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-15;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-120;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-13
$$$$
 25 24  0  0  1  0  0  0  0  0999 V2000
    4.6207   -3.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9196   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702   -1.3333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0460   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3679   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8392   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6898   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2415   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5404   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4943   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6438   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0921   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -1.3333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058   -2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  6  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54396
>  <DSSTox_CID>
17166
>  <DSSTox_Generic_SID>
37166
>  <DSSTox_FileID>
79_ARYEXP_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
>  <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>
E-GEOD-4817
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4817
$$$$
 18 18  0  0  0  0  0  0  0  0999 V2000
    6.4226   -4.6073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -3.4555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -4.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -4.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -2.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54397
>  <DSSTox_CID>
458
>  <DSSTox_Generic_SID>
20458
>  <DSSTox_FileID>
80_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H11Cl3NO3PS
>  <STRUCTURE_MolecularWeight>
350.5863
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Chlorpyrifos
>  <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>
E-GEOD-5023;E-TOXM-31;E-GEOD-9751
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5023;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9751
$$$$
 29 31  0  0  1  0  0  0  0  0999 V2000
    4.1812   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8423   -2.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0322   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -5.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624   -2.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3624   -4.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -2.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.8759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559   -0.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3531   -2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5265   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5265   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  3  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  1  0  0  0
 14 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54398
>  <DSSTox_CID>
3898
>  <DSSTox_Generic_SID>
35957
>  <DSSTox_FileID>
81_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H18Cl2FNO3
>  <STRUCTURE_MolecularWeight>
434.2876
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
Cyfluthrin
>  <TestSubstance_CASRN>
68359-37-5
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of 4 pairs of diastereoisomers; I (1R,3R,alpha R + 1S,3S,alpha S); II (1R,3R,alphaS + 1S,3S,alpha R); III (1R,3S,alphaR + 1S,3R,alpha S); IV (1R,3S,alphaS + 1S,3R,alpha R); each pair in approx 1:1 ratio. Cyfluthrin has approx ratio of isomeric pairs  (I 23-27%; II 17-21%; III 32-36%; IV 21-25%); structure shown IV (1R,3S,alphaS); stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
>  <STRUCTURE_SMILES>
N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O
>  <STRUCTURE_Parent_SMILES>
N#C[C@H](C2=CC=C(F)C(OC3=CC=CC=C3)=C2)O[C@@]([C@H]1C(C)(C)[C@@H]1/C=C(Cl)\Cl)=O
>  <STRUCTURE_InChI>
InChI=1/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1
>  <STRUCTURE_InChIKey>
QQODLKZGRKWIFG-ZTNFWEORBC
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5023
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5023
$$$$
 24 27  0  0  0  0  0  0  0  0999 V2000
    3.4525   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -3.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.3271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -3.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -6.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -6.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3679   -1.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    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  8  2  0  0  0  0
  1 13  1  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
  4  5  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DSSTox_RID>
54399
>  <DSSTox_CID>
2824
>  <DSSTox_Generic_SID>
22824
>  <DSSTox_FileID>
82_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5443
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5443
$$$$
 44 47  0  0  1  0  0  0  0  0999 V2000
    3.4655   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -3.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7678   -3.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6288   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -5.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6288   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -3.0536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9311   -1.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1913   -3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913   -1.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -5.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -2.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9311   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8622   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3035   -5.0650    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   18.4667   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7690   -5.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9323   -5.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0955   -4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3035   -3.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2346   -3.7321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -5.5497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4170   -3.2474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2779   -3.9018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6108   -6.2040    0.0000 F   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  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
 10 24  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 17  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
>  <DSSTox_RID>
54400
>  <DSSTox_CID>
2369
>  <DSSTox_Generic_SID>
22369
>  <DSSTox_FileID>
83_ARYEXP_v1a
>  <STRUCTURE_Formula>
C32H47F5O3S
>  <STRUCTURE_MolecularWeight>
606.7708
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fulvestrant, Faslodex, 7alpha-[9[(4,4,5,5,5-Pentafluropentyl)sulfinyl]nonyl]-estra-1,3,5(10)-triene-3, 17 beta diol (ICI 182,780)
>  <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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-848;E-MEXP-1053;E-MEXP-1497;E-MEXP-969
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-848;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1053;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1497;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-969
$$$$
 34 38  0  0  0  0  0  0  0  0999 V2000
    9.1100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5216   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366   -2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3448   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6298   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -5.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -5.4742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -6.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064   -7.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320   -8.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7199   -9.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4698   -9.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4820   -8.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -7.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9743   -6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850   -4.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850   -7.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -8.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850   -9.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -9.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819  -10.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510  -10.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617  -11.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894  -13.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586  -13.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586  -10.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894  -10.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -8.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -7.2852    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
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <DSSTox_RID>
54401
>  <DSSTox_CID>
3550
>  <DSSTox_Generic_SID>
23550
>  <DSSTox_FileID>
84_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-848
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-848
$$$$
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.9882   -6.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -6.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -4.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652   -1.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -4.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -2.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -4.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352   -2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2972    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
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54402
>  <DSSTox_CID>
2384
>  <DSSTox_Generic_SID>
22384
>  <DSSTox_FileID>
85_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-848;E-GEOD-2292;E-MEXP-721;E-GEOD-4356
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-848;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2292;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-721;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4356
$$$$
 34 37  0  0  1  0  0  0  0  0999 V2000
    6.9361   -2.0230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6472   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -3.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2365   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -3.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0805   -4.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3005   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -4.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3005   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -4.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4504   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -5.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504   -4.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -5.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -1.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -5.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -6.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -6.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  1  0  0  0
  9 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  1  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 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>
54403
>  <DSSTox_CID>
17653
>  <DSSTox_Generic_SID>
37653
>  <DSSTox_FileID>
86_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H24N2O8
>  <STRUCTURE_MolecularWeight>
444.4346
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Doxycycline (DOX)
>  <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>
E-MAXD-3;E-GEOD-2624;E-GEOD-2715;E-MEXP-644;E-CBIL-29;E-GEOD-3653;E-GEOD-3861;E-MIMR-441;E-MEXP-1127;E-GEOD-2699;E-GEOD-7159;E-GEOD-7662;E-GEOD-7678
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-3;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2624;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2715;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-644;http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-29;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3653;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3861;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-441;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2699;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7159;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7662;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7678
$$$$
 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>
54404
>  <DSSTox_CID>
4104
>  <DSSTox_Generic_SID>
24104
>  <DSSTox_FileID>
87_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H10
>  <STRUCTURE_MolecularWeight>
202.2506
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fluroanthene
>  <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>
E-MAXD-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-31
$$$$
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4501   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3756   -4.6551    0.0000 N   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
    5.7586   -4.6551    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0671   -4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3756   -5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   -4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54405
>  <DSSTox_CID>
20446
>  <DSSTox_Generic_SID>
40446
>  <DSSTox_FileID>
88_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H26ClN3
>  <STRUCTURE_MolecularWeight>
319.8721
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Chloroquine
>  <TestSubstance_CASRN>
54-05-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N4-(7-chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine
>  <STRUCTURE_SMILES>
ClC2=CC1=NC=CC(NC(C)CCCN(CC)CC)=C1C=C2
>  <STRUCTURE_Parent_SMILES>
ClC2=CC1=NC=CC(NC(C)CCCN(CC)CC)=C1C=C2
>  <STRUCTURE_InChI>
InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H
>  <STRUCTURE_InChIKey>
WHTVZRBIWZFKQO-PKSOQXRJCD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1201
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1201
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54406
>  <DSSTox_Generic_SID>
39697
>  <DSSTox_FileID>
89_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Transforming Growth Factor-Beta 1 (TGFbeta-1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-139;E-MEXP-497;E-MEXP-1176;E-MEXP-903;E-GEOD-3725;E-MEXP-1424;E-MEXP-78;E-GEOD-2015;E-GEOD-2558;E-GEOD-2705;E-GEOD-5150;E-GEOD-5151;E-GEOD-6653;E-GEOD-7144
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-139;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-497;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1176;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-903;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3725;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1424;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-78;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2015;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2558;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2705;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5150;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5151;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6653;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7144
$$$$
 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>
54407
>  <DSSTox_CID>
16731
>  <DSSTox_Generic_SID>
36731
>  <DSSTox_FileID>
90_ARYEXP_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>
E-MEXP-161;E-ATMX-2;E-MEXP-883;E-CAGE-51;E-CAGE-52;E-GEOD-4733;E-ATMX-13
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-161;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-2;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-883;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-51;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-52;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4733;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-13
$$$$
  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
54408
>  <DSSTox_CID>
715
>  <DSSTox_Generic_SID>
20715
>  <DSSTox_FileID>
91_ARYEXP_v1a
>  <STRUCTURE_Formula>
H2O2
>  <STRUCTURE_MolecularWeight>
34.0147
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Hydrogen Peroxide
>  <TestSubstance_CASRN>
7722-84-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
hydrogen peroxide
>  <STRUCTURE_SMILES>
OO
>  <STRUCTURE_InChI>
InChI=1/H2O2/c1-2/h1-2H
>  <STRUCTURE_InChIKey>
MHAJPDPJQMAIIY-UHFFFAOYAL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-176;E-GEOD-2190;E-GEOD-3078;E-GEOD-3090;E-GEOD-3709;E-MEXP-1134;E-MEXP-326;E-MEXP-152;E-MEXP-526;E-MEXP-710;E-MEXP-998;E-MIMR-12;E-MEXP-1083;E-TABM-437;E-MEXP-1043;E-NASC-5;E-GEOD-5530
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-176;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2190;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3078;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3090;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1134;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-326;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-152;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-526;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-710;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-998;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1083;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-437;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1043;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5530
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    0.6654   -1.1511    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
    0.0000   -2.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -2.3023    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
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54409
>  <DSSTox_CID>
6080
>  <DSSTox_Generic_SID>
26080
>  <DSSTox_FileID>
92_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H6O4
>  <STRUCTURE_MolecularWeight>
166.1308
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Terephthalic Acid (TPA)
>  <TestSubstance_CASRN>
100-21-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
terephthalic acid
>  <STRUCTURE_SMILES>
C(=O)(O)c1ccc(cc1)C(=O)O
>  <STRUCTURE_Parent_SMILES>
C(=O)(O)c1ccc(cc1)C(=O)O
>  <STRUCTURE_InChI>
InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H
>  <STRUCTURE_InChIKey>
KKEYFWRCBNTPAC-FLKJISBTCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-188
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-188
$$$$
 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9937   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788   -4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9819   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3081    0.0000 C   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
    6.6476    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 15  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
54410
>  <DSSTox_CID>
510
>  <DSSTox_Generic_SID>
20510
>  <DSSTox_FileID>
93_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H16
>  <STRUCTURE_MolecularWeight>
256.341
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dimethylbenz[a]anthracene (DMBA)
>  <TestSubstance_CASRN>
57-97-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
7,12-dimethyltetraphene
>  <STRUCTURE_SMILES>
CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C
>  <STRUCTURE_Parent_SMILES>
CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C
>  <STRUCTURE_InChI>
InChI=1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
>  <STRUCTURE_InChIKey>
ARSRBNBHOADGJU-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-188
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-188
$$$$
 17 14  0  0  0  0  0  0  0  0999 V2000
    2.3088   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.2475    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2225   -2.5879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8949   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -0.6470    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   10.0978    0.0000    0.0000 Br  0  5  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  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54411
>  <DSSTox_CID>
17684
>  <DSSTox_Generic_SID>
37684
>  <DSSTox_FileID>
94_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H32Br2N2
>  <STRUCTURE_MolecularWeight>
376.2146
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Br
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
Polybrene
>  <TestSubstance_CASRN>
2597335
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
ammonium
>  <STRUCTURE_ChemicalName_IUPAC>
N,N,N',N'-tetramethyl-N-propylhexane-1,6-diaminium dibromide
>  <STRUCTURE_SMILES>
C[N+](CCC)(C)CCCCCC[NH+](C)C.[Br-].[Br-]
>  <STRUCTURE_Parent_SMILES>
C[N+](CCC)(C)CCCCCC[NH+](C)C
>  <STRUCTURE_InChI>
InChI=1/C13H31N2.2BrH/c1-6-12-15(4,5)13-10-8-7-9-11-14(2)3;;/h6-13H2,1-5H3;2*1H/q+1;;/p-1/fC13H32N2.2Br/h14H;2*1h/q+2;2*-1
>  <STRUCTURE_InChIKey>
NNASNIKXKVURMW-AGCOEVHCCD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-204;E-MEXP-203
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-204;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-203
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
54412
>  <DSSTox_CID>
16737
>  <DSSTox_Generic_SID>
36737
>  <DSSTox_FileID>
95_ARYEXP_v1a
>  <STRUCTURE_Formula>
HClO
>  <STRUCTURE_MolecularWeight>
52.4603
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Hypochlorous acid (HOCI)
>  <TestSubstance_CASRN>
7790-92-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
hypochlorous acid
>  <STRUCTURE_SMILES>
ClO
>  <STRUCTURE_InChI>
InChI=1/ClHO/c1-2/h2H
>  <STRUCTURE_InChIKey>
QWPPOHNGKGFGJK-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-244;E-GEOD-11630
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-244;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11630
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  RAD  1   2   2
M  END
>  <DSSTox_RID>
54413
>  <DSSTox_CID>
938
>  <DSSTox_Generic_SID>
20938
>  <DSSTox_FileID>
96_ARYEXP_v1a
>  <STRUCTURE_Formula>
NO
>  <STRUCTURE_MolecularWeight>
30.0061
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nitric Oxide
>  <TestSubstance_CASRN>
10102-43-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
free radical
>  <STRUCTURE_ChemicalName_IUPAC>
nitric oxide
>  <STRUCTURE_SMILES>
O=[N]
>  <STRUCTURE_InChI>
InChI=1/NO/c1-2
>  <STRUCTURE_InChIKey>
MWUXSHHQAYIFBG-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-246;E-NASC-55;E-GEOD-4228
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-246;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-55;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4228
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54414
>  <DSSTox_Generic_SID>
37682
>  <DSSTox_FileID>
97_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
PACAP (pituitary adenylate cyclase-activating polypeptide)
>  <TestSubstance_CASRN>
137061-48-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-322
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-322
$$$$
 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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54415
>  <DSSTox_CID>
442
>  <DSSTox_Generic_SID>
20442
>  <DSSTox_FileID>
98_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H6Cl2O3
>  <STRUCTURE_MolecularWeight>
221.0374
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2,4-Dichlorophenoxyacetic 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>
E-MEXP-329;E-MEXP-330;E-GEOD-5743
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-329;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-330;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5743
$$$$
 26 28  0  0  0  0  0  0  0  0999 V2000
   11.0764   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0695   -2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429   -4.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3314   -3.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   -1.2842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8513   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544   -0.4378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -2.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -2.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -4.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -4.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384   -3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5934   -3.4440    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54416
>  <DSSTox_CID>
16753
>  <DSSTox_Generic_SID>
36753
>  <DSSTox_FileID>
99_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H17Cl2NO4
>  <STRUCTURE_MolecularWeight>
394.2486
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cinidon-Ethyl
>  <TestSubstance_CASRN>
142891-20-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylate
>  <STRUCTURE_SMILES>
O=C(OCC)/C(Cl)=C/C1=C(Cl)C=CC(N2C(C(CCCC3)=C3C2=O)=O)=C1
>  <STRUCTURE_Parent_SMILES>
O=C(OCC)/C(Cl)=C/C1=C(Cl)C=CC(N2C(C(CCCC3)=C3C2=O)=O)=C1
>  <STRUCTURE_InChI>
InChI=1/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-
>  <STRUCTURE_InChIKey>
NNKKTZOEKDFTBU-YBEGLDIGBL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-329;E-MEXP-330
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-329;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-330
$$$$
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3062   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -4.6470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -5.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -5.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -2.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -5.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -3.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -5.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779   -4.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779   -3.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5310   -5.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -6.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54417
>  <DSSTox_CID>
4101
>  <DSSTox_Generic_SID>
24101
>  <DSSTox_FileID>
100_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H17N5O6S
>  <STRUCTURE_MolecularWeight>
395.3904
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Tribenuron-Methyl
>  <TestSubstance_CASRN>
101200-48-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate
>  <STRUCTURE_SMILES>
Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
>  <STRUCTURE_Parent_SMILES>
Cc1nc(nc(OC)n1)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC
>  <STRUCTURE_InChI>
InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H
>  <STRUCTURE_InChIKey>
VLCQZHSMCYCDJL-LILDFLRNCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-329;E-MEXP-330
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-329;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-330
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54418
>  <DSSTox_Generic_SID>
40406
>  <DSSTox_FileID>
101_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Activin B
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-355
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-355
$$$$
 47 50  0  0  1  0  0  0  0  0999 V2000
   14.4251   -6.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5485   -3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   -8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -5.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0825   -7.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7606   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5279   -6.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0963   -4.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -5.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9730   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1649   -2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5006   -2.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1992   -1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2059    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6716   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428   -1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9935   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1648   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3361   -2.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -4.0686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4457   -5.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3155   -3.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2744   -6.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1237   -4.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1237   -5.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6375   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7882   -5.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088   -4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1033   -6.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   -7.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1785   -8.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347   -8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4594   -7.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0073   -9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3224   -9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6716   -5.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168   -8.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  4 46  1  0  0  0  0
  5 40  1  0  0  0  0
  5 46  1  0  0  0  0
  6  9  1  0  0  0  0
  6 46  2  0  0  0  0
 33  7  1  1  0  0  0
 35  8  1  6  0  0  0
  9 35  1  0  0  0  0
  9 40  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 30 11  1  6  0  0  0
 12 13  2  0  0  0  0
 14 28  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 29  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 33  1  0  0  0  0
 31 36  1  0  0  0  0
 31 39  1  6  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  1  0  0  0
 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>
54419
>  <DSSTox_CID>
3798
>  <DSSTox_Generic_SID>
23798
>  <DSSTox_FileID>
102_ARYEXP_v1a
>  <STRUCTURE_Formula>
C36H56O8
>  <STRUCTURE_MolecularWeight>
616.825
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Tetradecanoyl Phorbol Acetate (TPA)
>  <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>
E-MEXP-38;E-MEXP-39;E-GEOD-8914;E-GEOD-995;E-GEOD-8742;E-GEOD-3982;E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-38;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-39;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8914;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8742;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3982;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
 34 31  0  0  1  0  0  0  0  0999 V2000
    0.0000   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2654   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050   -0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680   -2.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7285   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8890   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0494   -1.6210    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.5680   -3.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2654   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4259   -5.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0310   -2.9473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0494   -0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178   -2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599   -1.3447    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   18.4204   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599   -2.6710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9021   -4.1630    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.5546   -4.1262    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54420
>  <DSSTox_CID>
19687
>  <DSSTox_Generic_SID>
39687
>  <DSSTox_FileID>
103_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H44N2O11P2
>  <STRUCTURE_MolecularWeight>
538.507
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2NH4
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
dioctanoyl Diacylglycerol pyrophosphate (8:0 DGPP)
>  <TestSubstance_CASRN>
474943-13-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
(dioctanoylglycerol pyrophosphate); stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
diammonium (2R)-2,3-bis(octanoyloxy)propyl hydrogen diphosphate
>  <STRUCTURE_SMILES>
O=C(OC[C@@H](OC(CCCCCCC)=O)COP([O-])(OP(O)([O-])=O)=O)CCCCCCC.[NH4+].[NH4+]
>  <STRUCTURE_Parent_SMILES>
O=C(OC[C@@H](OC(CCCCCCC)=O)COP(O)(OP(O)(O)=O)=O)CCCCCCC
>  <STRUCTURE_InChI>
InChI=1/C19H38O11P2.2H3N/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2;;/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24);2*1H3/t17-;;/m1../s1/fC19H36O11P2.2H4N/h22H;2*1H/q-2;2*+1
>  <STRUCTURE_InChIKey>
XNPNJXYONHGAON-CPQUWRHCDG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-473
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-473
$$$$
 29 27  0  0  1  0  0  0  0  0999 V2000
    0.0000   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5244   -1.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6752   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8261   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769   -1.3129    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.5244   -3.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574   -5.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9445   -2.6420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9769    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2088   -1.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096   -3.7118    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54421
>  <DSSTox_CID>
19685
>  <DSSTox_Generic_SID>
39685
>  <DSSTox_FileID>
104_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H36NaO8P
>  <STRUCTURE_MolecularWeight>
446.4479
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dioctanoyl Phosphatidic Acid (8:0 PA)
>  <TestSubstance_CASRN>
178603-80-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
(1,2-dioctanoyl-sn-glycero-3-phosphate monosodium salt); alternate CASRN [321883-54-9]; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
sodium (2R)-2,3-bis(octanoyloxy)propyl hydrogen phosphate
>  <STRUCTURE_SMILES>
O=C(OC[C@@H](OC(CCCCCCC)=O)COP([O-])(O)=O)CCCCCCC.[Na+]
>  <STRUCTURE_Parent_SMILES>
O=C(OC[C@@H](OC(CCCCCCC)=O)COP(O)(O)=O)CCCCCCC
>  <STRUCTURE_InChI>
InChI=1/C19H37O8P.Na/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2;/h17H,3-16H2,1-2H3,(H2,22,23,24);/q;+1/p-1/t17-;/m1./s1/fC19H36O8P.Na/h22H;/q-1;m
>  <STRUCTURE_InChIKey>
ZNDNSOYDPUTHKQ-NUVFQZMFDF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-473
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-473
$$$$
 54 51  0  0  1  0  0  0  0  0999 V2000
   16.5372   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8278   -0.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5146   -2.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2692   -2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5328   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2917   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8008   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -5.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7782   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0463   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0237   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7826   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601   -3.4607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0281   -3.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0055   -3.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3638   -6.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3413   -7.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8085  -13.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -13.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6544   -5.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0958   -6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3935  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311  -12.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -8.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6616  -11.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -12.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947  -11.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721  -11.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521  -10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202   -9.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5108   -8.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5856  -12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176  -12.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401  -11.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2736   -3.5927    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   22.9566   -4.8608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.5642   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3567   -4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4134   -4.3853    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   26.4172   -5.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6511   -3.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1492   -5.7061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.0358   -7.0270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7265   -8.2422    0.0000 N   0  3  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  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 40  1  0  0  0  0
 34 38  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <DSSTox_RID>
54422
>  <DSSTox_CID>
19688
>  <DSSTox_Generic_SID>
39688
>  <DSSTox_FileID>
105_ARYEXP_v1a
>  <STRUCTURE_Formula>
C39H80N2O11P2
>  <STRUCTURE_MolecularWeight>
815.0068
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2NH4
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dioleoyl Diacylglycerol Pyrophosphate (18:1 DGPP)
>  <TestSubstance_CASRN>
474943-14-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
(dioleoylglycerol pyrophosphate); stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
diammonium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen diphosphate
>  <STRUCTURE_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COP([O-])(OP(O)([O-])=O)=O.[NH4+].[NH4+]
>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O)(OP(O)(O)=O)=O
>  <STRUCTURE_InChI>
InChI=1/C39H74O11P2.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44);2*1H3/b19-17-,20-18-;;/t37-;;/m1../s1/fC39H72O11P2.2H4N/h42H;2*1H/q-2;2*+1
>  <STRUCTURE_InChIKey>
SIWIEYLZDXPRIY-YTGAMOOVDY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-473
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-473
$$$$
 49 47  0  0  1  0  0  0  0  0999 V2000
   16.4614   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7523   -0.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4311   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1765   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2067   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -6.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7156   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6918   -2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6615   -3.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9222   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8919   -3.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   -6.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   -7.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581  -13.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188  -13.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5645   -5.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887   -6.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3097  -11.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7884  -12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6978   -8.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5946  -11.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277  -12.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729  -10.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427  -11.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8855  -10.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1462   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4371   -8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580  -12.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973  -12.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033  -11.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1526   -3.5880    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   22.8374   -4.8730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.4435   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2435   -4.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0859   -5.7942    0.0000 Na  0  3  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  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 40  1  0  0  0  0
 34 38  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <DSSTox_RID>
54423
>  <DSSTox_CID>
19686
>  <DSSTox_Generic_SID>
39686
>  <DSSTox_FileID>
106_ARYEXP_v1a
>  <STRUCTURE_Formula>
C39H72NaO8P
>  <STRUCTURE_MolecularWeight>
722.9477
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dioleoyl Phosphatidic acid (18:1 PA)
>  <TestSubstance_CASRN>
116004-31-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
(1,2-dioleoyl-sn-glycero-3-phosphate monosodium salt); alternate CASRN [108392-02-5]; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
sodium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate
>  <STRUCTURE_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COP([O-])(O)=O.[Na+]
>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC/C=C\CCCCCCCC)OC[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O)(O)=O
>  <STRUCTURE_InChI>
InChI=1/C39H73O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44);/q;+1/p-1/b19-17-,20-18-;/t37-;/m1./s1/fC39H72O8P.Na/h42H;/q-1;m
>  <STRUCTURE_InChIKey>
JUKKLZHXFHPJSF-HNMXNEBFDA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-473
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-473
$$$$
 10  9  0  0  1  0  0  0  0  0999 V2000
    2.3100   -1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4651   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -5.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54424
>  <DSSTox_CID>
21
>  <DSSTox_Generic_SID>
20021
>  <DSSTox_FileID>
107_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H9NO3S
>  <STRUCTURE_MolecularWeight>
163.1949
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
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>
Treatment
>  <Experiment_Accession>
E-MEXP-500;E-MEXP-146;E-MEXP-147;E-GEOD-11551
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-500;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-146;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-147;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11551
$$$$
 16 15  0  0  1  0  0  0  0  0999 V2000
    3.6482   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482   -0.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -3.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.3760    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6237   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  1  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54425
>  <DSSTox_CID>
20540
>  <DSSTox_Generic_SID>
40540
>  <DSSTox_FileID>
108_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H15N5O4
>  <STRUCTURE_MolecularWeight>
233.2251
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
L-NAME
>  <TestSubstance_CASRN>
50903-99-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
methyl N5-(N'-nitrocarbamimidoyl)-L-ornithinate
>  <STRUCTURE_SMILES>
O=C(OC)[C@@H](N)CCCN/C(N)=N/[N+]([O-])=O
>  <STRUCTURE_Parent_SMILES>
O=C(OC)[C@@H](N)CCCN/C(N)=N/[N+]([O-])=O
>  <STRUCTURE_InChI>
InChI=1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1/f/h10H,9H2/b11-7+
>  <STRUCTURE_InChIKey>
KCWZGJVSDFYRIX-NPADEETCDN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-508;E-UMCU-10;E-MEXP-33
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-508;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-33
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54426
>  <DSSTox_CID>
3940
>  <DSSTox_Generic_SID>
23940
>  <DSSTox_FileID>
109_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cd
>  <STRUCTURE_MolecularWeight>
112.411
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Cadmium
>  <TestSubstance_CASRN>
7440-43-9
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
cadmium
>  <STRUCTURE_SMILES>
Cd
>  <STRUCTURE_InChI>
InChI=1/Cd
>  <STRUCTURE_InChIKey>
BDOSMKKIYDKNTQ-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-508;E-MEXP-529;E-MEXP-416;E-MAXD-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-508;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-529;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-416;http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-34
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54427
>  <DSSTox_Generic_SID>
37659
>  <DSSTox_FileID>
110_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
flg22 flagellin- derived peptide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-517;E-MEXP-81;E-GEOD-5615
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-517;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-81;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5615
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    3.2055   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -2.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -4.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -5.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -5.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -2.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -2.8128    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  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54428
>  <DSSTox_CID>
9871
>  <DSSTox_Generic_SID>
29871
>  <DSSTox_FileID>
111_ARYEXP_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>
E-MEXP-52
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-52
$$$$
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.1532   -3.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434   -3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2680   -2.4781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  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
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54429
>  <DSSTox_CID>
836
>  <DSSTox_Generic_SID>
20836
>  <DSSTox_FileID>
112_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H17ClO3
>  <STRUCTURE_MolecularWeight>
304.7681
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl Clofenapate
>  <TestSubstance_CASRN>
21340-68-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
methyl 2-[(4'-chlorobiphenyl-4-yl)oxy]-2-methylpropanoate
>  <STRUCTURE_SMILES>
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC
>  <STRUCTURE_Parent_SMILES>
O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC
>  <STRUCTURE_InChI>
InChI=1/C17H17ClO3/c1-17(2,16(19)20-3)21-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3
>  <STRUCTURE_InChIKey>
CLJAWWBXVXWHFD-UHFFFAOYAW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-52
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-52
$$$$
 25 27  0  0  0  0  0  0  0  0999 V2000
    1.1519   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.2692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -3.5938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6075   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -4.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -6.2547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -6.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -6.2547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -6.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  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  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  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
M  END
>  <DSSTox_RID>
54430
>  <DSSTox_CID>
3319
>  <DSSTox_Generic_SID>
23319
>  <DSSTox_FileID>
113_ARYEXP_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>
E-MEXP-52;E-MEXP-1671
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-52;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671
$$$$
 57 60  0  0  1  0  0  0  0  0999 V2000
    4.6757   -2.0261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6757   -3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -2.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3534   -3.3977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5068   -5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -4.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1689   -5.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8602   -4.0523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8602   -5.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6757   -6.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3534   -7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -7.4344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5068   -8.1202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3615   -0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -8.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -8.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -6.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -9.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -6.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3982   -6.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2137   -8.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3982   -8.7592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5515   -8.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982  -10.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -6.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9050   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361   -4.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982   -4.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -9.4605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0136  -10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -10.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136  -11.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6757  -11.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8602  -12.1725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8602  -13.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068  -12.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981  -12.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981  -13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -4.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445  -14.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600  -13.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445  -15.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -4.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  6  0  0  0
  1 17  1  1  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  1  0  0  0
  5  8  1  0  0  0  0
  5 48  1  1  0  0  0
 12  6  1  6  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 21  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  6  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 38 20  1  1  0  0  0
 27 21  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 37  1  6  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 55  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 46  1  6  0  0  0
 42 43  1  0  0  0  0
 42 45  1  6  0  0  0
 43 44  1  1  0  0  0
 44 52  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <DSSTox_RID>
54431
>  <DSSTox_CID>
3721
>  <DSSTox_Generic_SID>
23721
>  <DSSTox_FileID>
114_ARYEXP_v1a
>  <STRUCTURE_Formula>
C41H67NO15
>  <STRUCTURE_MolecularWeight>
813.9684
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Troleandomycin
>  <TestSubstance_CASRN>
311074
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
>  <STRUCTURE_SMILES>
[C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4
>  <STRUCTURE_Parent_SMILES>
[C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4
>  <STRUCTURE_InChI>
InChI=1/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41-/m0/s1
>  <STRUCTURE_InChIKey>
LQCLVBQBTUVCEQ-MCQAQMIOBT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-52
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-52
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54432
>  <DSSTox_CID>
4384
>  <DSSTox_Generic_SID>
35012
>  <DSSTox_FileID>
115_ARYEXP_v1a
>  <STRUCTURE_Formula>
Zn
>  <STRUCTURE_MolecularWeight>
65.409
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Zinc (Zn)
>  <TestSubstance_CASRN>
7440-66-6
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
zinc
>  <STRUCTURE_SMILES>
[Zn]
>  <STRUCTURE_InChI>
InChI=1/Zn
>  <STRUCTURE_InChIKey>
HCHKCACWOHOZIP-UHFFFAOYAS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-529;E-NASC-44;E-GEOD-5613
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-529;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-44;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5613
$$$$
 23 24  0  0  1  0  0  0  0  0999 V2000
    6.2931   -2.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9383   -3.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2597   -2.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2802   -4.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8278   -0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -4.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2802   -2.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908   -2.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3059   -3.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1234   -0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9743   -2.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0592   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939   -2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2828   -0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1517    0.0000 O   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  6  0  0  0
  1 13  1  1  0  0  0
  2  6  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5 11  1  0  0  0  0
  7 16  1  1  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
 12 20  1  1  0  0  0
 13 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54433
>  <DSSTox_CID>
1288
>  <DSSTox_Generic_SID>
21288
>  <DSSTox_FileID>
116_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H22O11
>  <STRUCTURE_MolecularWeight>
342.2965
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sucrose
>  <TestSubstance_CASRN>
57-50-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
beta-D-fructofuranosyl alpha-D-glucopyranoside
>  <STRUCTURE_SMILES>
O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O
>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O
>  <STRUCTURE_InChI>
InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
>  <STRUCTURE_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBBE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-541;E-MEXP-574;E-TABM-85
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-541;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-574;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-85
$$$$
 12 11  0  0  1  0  0  0  0  0999 V2000
    1.3263   -2.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0015   -3.4403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -4.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0015   -5.7392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3263   -6.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -3.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -5.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2989    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 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54434
>  <DSSTox_CID>
3235
>  <DSSTox_Generic_SID>
23235
>  <DSSTox_FileID>
117_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H14O6
>  <STRUCTURE_MolecularWeight>
182.1718
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
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>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-574;E-GEOD-3709;E-GEOD-6400;E-MEXP-475;E-TABM-225
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-574;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6400;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-475;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-225
$$$$
 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>
54435
>  <DSSTox_CID>
112
>  <DSSTox_Generic_SID>
20112
>  <DSSTox_FileID>
118_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-574;E-MAXD-35;E-MEXP-411
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-574;http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-35;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-411
$$$$
 26 30  0  0  1  0  0  0  0  0999 V2000
    6.7433   -1.9461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -3.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3840   -3.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2553   -1.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3957   -3.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5156   -4.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488   -4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488   -5.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 20  1  1  0  0  0
  9 21  1  6  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 18  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54436
>  <DSSTox_CID>
10956
>  <DSSTox_Generic_SID>
30956
>  <DSSTox_FileID>
119_ARYEXP_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>
2114454
>  <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>
Treatment
>  <Experiment_Accession>
E-MEXP-741;E-MEXP-751;E-GEOD-1417;E-MEXP-1104;E-GEOD-2451
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-741;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-751;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1417;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1104;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2451
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54437
>  <DSSTox_Generic_SID>
40516
>  <DSSTox_FileID>
120_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-2 (IL-2)
>  <TestSubstance_CASRN>
102524-44-7
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
human
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-763;E-GEOD-11446;E-GEOD-7280;E-MIMR-341;E-GEOD-6085
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-763;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11446;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7280;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-341;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6085
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54438
>  <DSSTox_Generic_SID>
40644
>  <DSSTox_FileID>
121_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-21 (IL-21)
>  <TestSubstance_CASRN>
251100-02-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-763;E-GEOD-2059
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-763;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2059
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54439
>  <DSSTox_Generic_SID>
37158
>  <DSSTox_FileID>
122_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-4 (IL-4)
>  <TestSubstance_CASRN>
207137-56-2
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-763;E-SMDB-3728;E-MEXP-1325
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-763;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3728;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1325
$$$$
 39 40  0  0  1  0  0  0  0  0999 V2000
    7.1343   -6.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6829   -4.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6829   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816   -4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4816   -6.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -4.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2987   -6.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9329   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -4.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767   -4.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7900   -5.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9767   -6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4816   -3.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577   -5.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   -6.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3979   -7.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3201   -6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1334   -7.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -7.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5604   -8.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4018   -7.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147   -8.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767  -10.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080  -11.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886  -12.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6829   -7.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  2  0  0  0  0
  4  6  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  6  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
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  6  0  0  0
 19 29  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
>  <DSSTox_RID>
54440
>  <DSSTox_CID>
12325
>  <DSSTox_Generic_SID>
32325
>  <DSSTox_FileID>
123_ARYEXP_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>
E-MEXP-778;E-GEOD-4113
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-778;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4113
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54441
>  <DSSTox_CID>
925
>  <DSSTox_Generic_SID>
20925
>  <DSSTox_FileID>
124_ARYEXP_v1a
>  <STRUCTURE_Formula>
Ni
>  <STRUCTURE_MolecularWeight>
58.6934
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Nickel
>  <TestSubstance_CASRN>
7440-02-0
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
nickel
>  <STRUCTURE_SMILES>
[Ni]
>  <STRUCTURE_InChI>
InChI=1/Ni
>  <STRUCTURE_InChIKey>
PXHVJJICTQNCMI-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-816
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-816
$$$$
 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>
54442
>  <DSSTox_CID>
6368
>  <DSSTox_Generic_SID>
26368
>  <DSSTox_FileID>
125_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-MEXP-837;E-GEOD-3709;E-GEOD-3984;E-MEXP-795;E-TABM-51;E-TABM-126;E-TABM-224;E-TABM-61;E-TABM-62;E-GEOD-5752;E-GEOD-5753;E-GEOD-5754;E-GEOD-5758;E-GEOD-5755;E-GEOD-5757;E-GEOD-5756
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-837;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3984;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-795;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-51;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-126;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-224;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-61;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-62;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5752;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5753;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5754;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5758;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5755;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5757;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5756
$$$$
 32 36  0  0  1  0  0  0  0  0999 V2000
    3.3946   -6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -5.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5173   -4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -5.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -4.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7628   -3.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1578   -6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5173   -8.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -8.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -5.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -4.6313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6576   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -2.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -5.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -7.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -3.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -5.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  1  0  0  0
  3 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  6  0  0  0
  9 18  1  0  0  0  0
  9 25  1  1  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  6  0  0  0
 17 29  1  0  0  0  0
 18 23  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54443
>  <DSSTox_CID>
20642
>  <DSSTox_Generic_SID>
40642
>  <DSSTox_FileID>
126_ARYEXP_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>
E-MEXP-837
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-837
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54444
>  <DSSTox_Generic_SID>
40454
>  <DSSTox_FileID>
127_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cytokines
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-857
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-857
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54445
>  <DSSTox_Generic_SID>
40512
>  <DSSTox_FileID>
128_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-10 (IL-10)
>  <TestSubstance_CASRN>
350590-73-7
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-927;E-GEOD-1108;E-GEOD-7095;E-GEOD-9509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-927;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1108;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7095;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9509
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54446
>  <DSSTox_Generic_SID>
40602
>  <DSSTox_FileID>
129_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Recombinant Human Activated Protein C (rhAPC)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-927
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-927
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54447
>  <DSSTox_Generic_SID>
40500
>  <DSSTox_FileID>
130_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Hyaluronan
>  <TestSubstance_CASRN>
9004-61-9
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
mucopolysaccharide
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-940
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-940
$$$$
 50 49  0  0  1  0  0  0  0  0999 V2000
    8.0884   -2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2266   -2.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9260   -2.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2266   -3.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -2.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6012   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -6.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -4.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8279   -2.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3248   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9903   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279   -3.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -6.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -6.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1527   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -3.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -6.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3151   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4533   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6157   -2.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7539   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6157   -0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9163   -2.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0545   -2.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9163   -0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2169   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0545   -3.9958    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  2  0  0  0  0
 28 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  2  0  0  0  0
 33 39  1  0  0  0  0
 33 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
M  END
>  <DSSTox_RID>
54448
>  <DSSTox_CID>
644
>  <DSSTox_Generic_SID>
20644
>  <DSSTox_FileID>
131_ARYEXP_v1a
>  <STRUCTURE_Formula>
C34H59NO15
>  <STRUCTURE_MolecularWeight>
721.83
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fumonisin b1 (FB1)
>  <TestSubstance_CASRN>
116355-83-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid
>  <STRUCTURE_SMILES>
O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O
>  <STRUCTURE_InChI>
InChI=1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,32-/m1/s1/f/h39,41,45,47H
>  <STRUCTURE_InChIKey>
UVBUBMSSQKOIBE-DDUPHIFJDS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-22
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-22
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54449
>  <DSSTox_CID>
16767
>  <DSSTox_Generic_SID>
36767
>  <DSSTox_FileID>
132_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cs
>  <STRUCTURE_MolecularWeight>
132.9055
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Ceasium (Cs)
>  <TestSubstance_CASRN>
7440-46-2
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
caesium
>  <STRUCTURE_SMILES>
[Cs]
>  <STRUCTURE_InChI>
InChI=1/Cs.H/rCsH/h1H
>  <STRUCTURE_InChIKey>
DZAHJQXPLPNTCE-LYBBMVCRAA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-61;E-GEOD-6160;E-GEOD-6825
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-61;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6160;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6825
$$$$
 13 13  0  0  1  0  0  0  0  0999 V2000
    3.9895   -2.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3194   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -3.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9895   -4.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -3.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3298   -4.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.1490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3246   -1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    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
    0.0000   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54450
>  <DSSTox_CID>
17629
>  <DSSTox_Generic_SID>
37629
>  <DSSTox_FileID>
133_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H14O6
>  <STRUCTURE_MolecularWeight>
194.1825
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3-O-Methylglucose
>  <TestSubstance_CASRN>
146-72-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-O-methyl-alpha-D-glucopyranose
>  <STRUCTURE_SMILES>
O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC)O
>  <STRUCTURE_Parent_SMILES>
O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)OC)O
>  <STRUCTURE_InChI>
InChI=1/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7+/m1/s1
>  <STRUCTURE_InChIKey>
SCBBSJMAPKXHAH-OVHBTUCOBR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-8
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-8
$$$$
 11 10  0  0  1  0  0  0  0  0999 V2000
    1.1538   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -1.3265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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>
54451
>  <DSSTox_CID>
17648
>  <DSSTox_Generic_SID>
37648
>  <DSSTox_FileID>
134_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12O5
>  <STRUCTURE_MolecularWeight>
164.1565
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Deoxyglucose (6OG) glucose
>  <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>
E-NASC-8;E-GEOD-5723
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5723
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54452
>  <DSSTox_Generic_SID>
40639
>  <DSSTox_FileID>
135_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Vascular Endothelial Growth Factor (VEGF)
>  <TestSubstance_CASRN>
127464-60-2
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-RZPD-14;E-RZPD-15;E-GEOD-3355;E-GEOD-837
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-14;http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-15;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3355;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-837
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54453
>  <DSSTox_Generic_SID>
40423
>  <DSSTox_FileID>
136_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Basic Fibroblast Growth Factor (bFGF)
>  <TestSubstance_CASRN>
106096-93-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-RZPD-14;E-RZPD-16
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-14;http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-16
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54454
>  <DSSTox_Generic_SID>
40645
>  <DSSTox_FileID>
137_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Endostatin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-RZPD-20
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-RZPD-20
$$$$
 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>
54455
>  <DSSTox_CID>
17641
>  <DSSTox_Generic_SID>
37641
>  <DSSTox_FileID>
138_ARYEXP_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>
E-SMDB-1627;E-GEOD-3709
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1627;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709
$$$$
 16 17  0  0  1  0  0  0  0  0999 V2000
    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
    5.3652   -1.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -8.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    0.0000    0.0000 N   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  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>
54456
>  <DSSTox_CID>
10432
>  <DSSTox_Generic_SID>
30432
>  <DSSTox_FileID>
139_ARYEXP_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(5A2dc)
>  <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>
E-SMDB-3416;E-GEOD-587;E-GEOD-4717;E-MEXP-706;E-SMDB-4012;E-MEXP-701;E-MEXP-704;E-MEXP-1269;E-GEOD-4427;E-GEOD-4768;E-GEOD-5230;E-MEXP-1611;E-GEOD-8388;E-GEOD-1793;E-GEOD-7132;E-GEOD-7454
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3416;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-587;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4717;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-706;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-4012;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-701;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-704;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1269;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4427;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4768;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5230;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1611;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1793;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7454
$$$$
 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
    2.4528    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641    5.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    8.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    4.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4413    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    8.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54457
>  <DSSTox_CID>
4845
>  <DSSTox_Generic_SID>
24845
>  <DSSTox_FileID>
140_ARYEXP_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>
E-SMDB-3505
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3505
$$$$
 59 64  0  0  0  0  0  0  0  0999 V2000
   15.0689    9.1923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3215    7.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8635    7.4608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0689    7.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8635    9.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5819    8.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2951   10.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136    6.3186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8951   10.5372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4450    9.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    8.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1108    9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3215    9.9109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8949    8.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5374    7.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4449    8.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136    4.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    9.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4449    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3081    8.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952    5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5374    9.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0084    6.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4216    6.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398   11.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2531    5.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0136   11.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   10.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    6.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    4.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556    6.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    6.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   10.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3689    5.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3636   10.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0399   11.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715    9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978    7.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   11.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2531    4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3477    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7241    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   11.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   11.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   12.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3477    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   12.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7241    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   13.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2110    8.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    8.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    5.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  1  0  0  0
  2  4  1  0  0  0  0
  2 23  1  1  0  0  0
  2 25  1  6  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 56  1  6  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  2  0  0  0  0
  8 18  1  6  0  0  0
  9 27  1  1  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  6  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  2  0  0  0  0
 14 24  1  0  0  0  0
 14 40  1  1  0  0  0
 15 19  1  0  0  0  0
 15 39  1  6  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  1  0  0  0
 20 31  2  0  0  0  0
 20 34  1  0  0  0  0
 21 32  2  0  0  0  0
 21 35  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 28 37  2  0  0  0  0
 28 44  1  0  0  0  0
 34 45  1  0  0  0  0
 35 46  2  0  0  0  0
 35 47  1  0  0  0  0
 36 48  1  0  0  0  0
 36 49  2  0  0  0  0
 45 57  1  0  0  0  0
 45 58  1  0  0  0  0
 45 59  1  0  0  0  0
 46 51  1  0  0  0  0
 47 53  2  0  0  0  0
 48 50  2  0  0  0  0
 49 52  1  0  0  0  0
 50 55  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <DSSTox_RID>
54458
>  <DSSTox_CID>
20464
>  <DSSTox_Generic_SID>
40464
>  <DSSTox_FileID>
141_ARYEXP_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>
E-SMDB-3612;E-GEOD-349;E-NCMF-5;E-GEOD-6434;E-GEOD-4127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3612;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-349;http://www.ebi.ac.uk/arrayexpress/experiments/E-NCMF-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6434;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127
$$$$
 63 69  0  0  1  0  0  0  0  0999 V2000
   14.3966   -4.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5934   -6.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3343   -6.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3966   -6.2479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3343   -4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0207   -5.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062   -7.6383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3198   -3.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9791   -4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967   -6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -5.4031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7935   -4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934   -4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6319   -5.4031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7550   -6.2479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2912   -5.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062   -8.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -4.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2912   -6.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855   -9.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -5.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3326   -7.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2942   -7.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5998   -7.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726   -8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438   -2.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   -3.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887   -9.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -7.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -7.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855  -11.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278   -8.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574   -1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9246   -3.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -6.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2798   -2.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5838   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5134   -6.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927   -3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726   -9.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -6.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8415  -11.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118  -11.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -9.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8415  -13.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118  -13.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855  -13.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4878   -5.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  1  0  0  0
  2  4  1  0  0  0  0
  2 23  1  1  0  0  0
  2 25  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 63  1  6  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  2  0  0  0  0
  8 18  1  6  0  0  0
  9 27  1  1  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  6  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  2  0  0  0  0
 14 24  1  0  0  0  0
 14 42  1  1  0  0  0
 15 19  1  0  0  0  0
 15 41  1  6  0  0  0
 16 24  1  0  0  0  0
 16 26  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  1  0  0  0
 20 32  2  0  0  0  0
 20 35  1  0  0  0  0
 21 33  2  0  0  0  0
 21 36  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  2  0  0  0  0
 28 46  1  0  0  0  0
 29 39  2  0  0  0  0
 29 47  1  0  0  0  0
 35 48  1  0  0  0  0
 35 50  2  0  0  0  0
 36 49  2  0  0  0  0
 36 51  1  0  0  0  0
 37 52  1  0  0  0  0
 37 53  2  0  0  0  0
 48 55  2  0  0  0  0
 49 57  1  0  0  0  0
 50 56  1  0  0  0  0
 51 59  2  0  0  0  0
 52 54  2  0  0  0  0
 53 58  1  0  0  0  0
 54 62  1  0  0  0  0
 55 61  1  0  0  0  0
 56 61  2  0  0  0  0
 57 60  2  0  0  0  0
 58 62  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <DSSTox_RID>
54459
>  <DSSTox_CID>
3413
>  <DSSTox_Generic_SID>
23413
>  <DSSTox_FileID>
142_ARYEXP_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>
E-SMDB-3612;E-TOXM-9;E-GEOD-4127;E-GEOD-11552;E-GEOD-11550;E-MEXP-1319;E-GEOD-5337;E-GEOD-9455
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3612;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-9;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11552;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11550;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1319;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5337;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9455
$$$$
 25 28  0  0  1  0  0  0  0  0999 V2000
    6.8159   -1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8159   -2.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6770   -3.6198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6770   -4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -4.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4079   -3.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5380   -2.9665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5380   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -1.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -4.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -6.6305    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  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
>  <DSSTox_RID>
54460
>  <DSSTox_CID>
2364
>  <DSSTox_Generic_SID>
22364
>  <DSSTox_FileID>
143_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H30O2
>  <STRUCTURE_MolecularWeight>
290.4403
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dihydrotestosterone
>  <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>
Treatment
>  <Experiment_Accession>
E-SMDB-3636;E-SMDB-3636;E-SMDB-3259;E-GEOD-4636;E-GEOD-3627
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3636;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3637;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3259;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4636;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3627
$$$$
 23 26  0  0  1  0  0  0  0  0999 V2000
    4.6787   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -1.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4925   -5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -3.7561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9662   -3.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6787   -1.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -5.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   -1.3556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3346   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   -3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   -5.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -4.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.4288    0.0000 H   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  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  1  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  1  0  0  0
 10 21  1  0  0  0  0
 10 16  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>
54461
>  <DSSTox_CID>
14162
>  <DSSTox_Generic_SID>
34162
>  <DSSTox_FileID>
144_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H24O2
>  <STRUCTURE_MolecularWeight>
284.3927
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyltrienolone (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>
Treatment
>  <Experiment_Accession>
E-SMDB-3636;E-TABM-233;E-GEOD-5508
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3637;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-233;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5508
$$$$
 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8433    2.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    1.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4157    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  1  0  0  0
  8  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
 11  4  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54462
>  <DSSTox_CID>
930
>  <DSSTox_Generic_SID>
20930
>  <DSSTox_FileID>
145_ARYEXP_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>
E-TABM-109;E-MEXP-1301;E-GEOD-6614;E-GEOD-11142;E-GEOD-11208
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-109;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1301;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6614;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11142;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11208
$$$$
 11 11  0  0  0  0  0  0  0  0999 V2000
    3.8512   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8575    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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54463
>  <DSSTox_CID>
6
>  <DSSTox_Generic_SID>
20006
>  <DSSTox_FileID>
146_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H9NO2
>  <STRUCTURE_MolecularWeight>
151.1626
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Acetaminophen
>  <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>
Treatment
>  <Experiment_Accession>
E-TABM-131;E-MEXP-82;E-TOXM-18;E-TOXM-31;E-GEOD-5593;E-GEOD-5594;E-GEOD-5595;E-GEOD-5652;E-GEOD-5860
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-131;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-82;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5593;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5594;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5595;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5652;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5860
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54464
>  <DSSTox_Generic_SID>
40572
>  <DSSTox_FileID>
147_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Orexin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-268
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-268
$$$$
 11  9  0  0  1  0  0  0  0  0999 V2000
    5.7365   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.3238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1377   -3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949   -1.3238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5989    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -3.1372    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54465
>  <DSSTox_CID>
906
>  <DSSTox_Generic_SID>
20906
>  <DSSTox_FileID>
148_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H8NNaO4
>  <STRUCTURE_MolecularWeight>
169.1111
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Glutamate
>  <TestSubstance_CASRN>
142-47-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; dl- [32221-81-1]; parent [56-86-0]
>  <STRUCTURE_ChemicalName_IUPAC>
sodium (2S)-2-amino-4-carboxybutanoate
>  <STRUCTURE_SMILES>
[Na+].O=C([O-])[C@@H](N)CCC(O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(O)CC[C@H](N)C(O)=O
>  <STRUCTURE_InChI>
InChI=1/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1/fC5H8NO4.Na/h7H;/q-1;m
>  <STRUCTURE_InChIKey>
LPUQAYUQRXPFSQ-FEORICCODA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-99
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-99
$$$$
 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
    5.7758   -6.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -4.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.1706   -2.0196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0129   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    0.0000   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 17 30  1  1  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 19  1  1  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54466
>  <DSSTox_CID>
3091
>  <DSSTox_Generic_SID>
34642
>  <DSSTox_FileID>
149_ARYEXP_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>
E-TOXM-10;E-MEXP-544;E-GEOD-7188
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-544;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7188
$$$$
  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>
54467
>  <DSSTox_CID>
4983
>  <DSSTox_Generic_SID>
24983
>  <DSSTox_FileID>
150_ARYEXP_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>
E-TOXM-11;E-TOXM-4;E-GEOD-2224;E-GEOD-2999;E-NCMF-5;E-GEOD-4127;E-MEXP-1319;E-TABM-239;E-TABM-172;E-GEOD-6206;E-GEOD-6410;E-GEOD-8057
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-11;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-4;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2224;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2999;http://www.ebi.ac.uk/arrayexpress/experiments/E-NCMF-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1319;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-239;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-172;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6206;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6410;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8057
$$$$
 28 28  0  0  0  0  0  0  0  0999 V2000
    7.9814   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -6.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -6.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -4.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -2.2935    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9721   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3023   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9721   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3023   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -4.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3209   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -3.4555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3179   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -2.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54468
>  <DSSTox_CID>
607
>  <DSSTox_Generic_SID>
20607
>  <DSSTox_FileID>
151_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H38O4
>  <STRUCTURE_MolecularWeight>
390.5561
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Di(2-ethylhexyl) Phthalate (DEHP)
>  <TestSubstance_CASRN>
117-81-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
bis(2-ethylhexyl) phthalate
>  <STRUCTURE_SMILES>
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
>  <STRUCTURE_Parent_SMILES>
O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
>  <STRUCTURE_InChI>
InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
>  <STRUCTURE_InChIKey>
BJQHLKABXJIVAM-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-19;E-GEOD-2303
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-19;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2303
$$$$
 23 28  0  0  0  0  0  0  0  0999 V2000
    3.9904   -3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -5.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -5.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -1.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9808   -1.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9808   -3.4517    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6492   -2.3044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760   -2.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492   -4.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  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 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54469
>  <DSSTox_CID>
16779
>  <DSSTox_Generic_SID>
36779
>  <DSSTox_FileID>
152_ARYEXP_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 diolepoxide 1 (BDPE)
>  <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>
E-TOXM-2;E-GEOD-7675
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-2;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7675
$$$$
 98103  0  0  1  0  0  0  0  0999 V2000
   32.5849   -3.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.5849   -5.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.4715   -3.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.4715   -5.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3581   -3.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3581   -5.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.4715   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7354   -3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7354   -5.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4715   -7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2076   -5.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5849   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5849   -7.8308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.5849   -9.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.7354   -7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7354   -9.7606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.8487   -7.8308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.8487   -9.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.9992   -7.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1126   -7.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9992   -9.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7354  -11.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4715   -9.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4715   -8.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5849  -11.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5849  -13.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4715  -11.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942   -5.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.0942   -3.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9437   -5.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.0180   -3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1334   -3.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4262   -1.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7252   -1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8304   -5.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9437   -8.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0942   -9.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8304   -9.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7170   -5.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665   -5.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7170   -7.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531   -5.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665   -3.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   -5.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531   -3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   -3.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893   -5.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531   -7.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531   -1.9299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5665   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759   -1.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9254   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8120   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9254   -3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7170   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8304   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7170   -3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8304  -10.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7170  -10.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9437  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665  -10.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7170  -12.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397  -10.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4531  -12.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893  -10.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0759  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9254  -10.9482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759   -9.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893  -12.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0759  -12.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397  -12.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8120  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6615  -10.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5481  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719  -11.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1399   -9.0926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8038   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2080  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7998  -11.9503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1317   -9.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637  -11.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287  -10.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3026  -11.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -9.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824  -10.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -9.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732  -10.6513    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.3361  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.8348    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  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  6 11  1  6  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 21  1  1  0  0  0
 19 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  1  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 61 38  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 48  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 49 45  1  1  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 58  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  1  0  0  0
 54 56  1  0  0  0  0
 54 57  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  1  1  0  0  0
 64 66  1  1  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 74  1  0  0  0  0
 70 92  1  6  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 72 77  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 80 82  1  0  0  0  0
 81 83  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 85 87  1  0  0  0  0
 86 88  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 90 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  1  0  0  0  0
M  END
>  <DSSTox_RID>
54470
>  <DSSTox_CID>
10862
>  <DSSTox_Generic_SID>
30862
>  <DSSTox_FileID>
153_ARYEXP_v1a
>  <STRUCTURE_Formula>
C55H84N17O21S3
>  <STRUCTURE_MolecularWeight>
1415.5512
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Bleomycin (Bleo)
>  <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
>  <STRUCTURE_Parent_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
>  <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
>  <STRUCTURE_InChIKey>
OYVAGSVQBOHSSS-UJYZGXMQDL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-3;E-GEOD-2224;E-GEOD-485;E-GEOD-2640;E-TABM-468;E-GEOD-6178
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-3;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2224;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-485;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2640;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-468;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6178
$$$$
 42 48  0  0  1  0  0  0  0  0999 V2000
    0.0000   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -3.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -7.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -5.4916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9835   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780   -5.4916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3077   -5.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -6.6484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3077   -7.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -8.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3077  -10.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726  -11.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022  -11.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9671  -12.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671  -10.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -8.9487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9671   -7.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2967   -7.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -6.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9671   -5.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -6.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7254   -7.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484   -8.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713   -7.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -8.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835   -6.6484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  6  0  0  0
M  END
>  <DSSTox_RID>
54471
>  <DSSTox_CID>
3035
>  <DSSTox_Generic_SID>
23035
>  <DSSTox_FileID>
154_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H32O13
>  <STRUCTURE_MolecularWeight>
588.5566
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Etoposide (ETOP)
>  <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>
E-TOXM-5;E-MIMR-102
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-102
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54472
>  <DSSTox_CID>
845
>  <DSSTox_Generic_SID>
20845
>  <DSSTox_FileID>
155_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6O3S
>  <STRUCTURE_MolecularWeight>
110.1322
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl Methanesulfonate
>  <TestSubstance_CASRN>
66-27-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
methyl methanesulfonate
>  <STRUCTURE_SMILES>
CS(=O)(=O)OC
>  <STRUCTURE_Parent_SMILES>
CS(=O)(=O)OC
>  <STRUCTURE_InChI>
InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3
>  <STRUCTURE_InChIKey>
MBABOKRGFJTBAE-UHFFFAOYAK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-7;E-GEOD-2224;E-GEOD-423;E-TABM-92;E-TABM-93;E-GEOD-2343
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-7;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2224;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-423;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-92;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-93;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2343
$$$$
 27 30  0  0  1  0  0  0  0  0999 V2000
    5.5521   -5.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8346   -6.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7660   -6.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -4.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -6.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -4.5095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9185   -6.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -7.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3416   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -6.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -6.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -4.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -8.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -2.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -4.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -0.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -5.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -8.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54473
>  <DSSTox_CID>
898
>  <DSSTox_Generic_SID>
20898
>  <DSSTox_FileID>
156_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H18N4O5
>  <STRUCTURE_MolecularWeight>
334.3272
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Mitomycin C
>  <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>
E-TOXM-8;E-MEXP-1187
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1187
$$$$
 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
    6.9415   -3.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7110   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -5.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7110   -5.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8830   -3.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0249   -3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  8  1  0  0  0  0
  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
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54474
>  <DSSTox_CID>
17063
>  <DSSTox_Generic_SID>
37063
>  <DSSTox_FileID>
157_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H22N2O3
>  <STRUCTURE_MolecularWeight>
302.3682
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Trichostatin A (TSA)
>  <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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-587;E-GEOD-1437;E-GEOD-3296;E-MEXP-1197;E-MEXP-403;E-MEXP-1269;E-GEOD-5230;E-MEXP-1611;E-GEOD-8388;E-GEOD-8388;E-GEOD-5856;E-GEOD-1984;E-GEOD-3534;E-GEOD-3783;E-GEOD-3784;E-GEOD-7132;E-GEOD-9247;E-GEOD-10089
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-587;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1437;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3296;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1197;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-403;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1269;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5230;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1611;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5856;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1984;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3534;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3783;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3784;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9247;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10089
$$$$
 15 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.8705    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.1478   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478   -3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -4.3054    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1518   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7893    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500   -1.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1478   -1.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -4.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54475
>  <DSSTox_CID>
20477
>  <DSSTox_Generic_SID>
40477
>  <DSSTox_FileID>
158_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H8FeNO7
>  <STRUCTURE_MolecularWeight>
261.9752
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ferric Ammonium Citrate (FAC)
>  <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>
E-GEOD-3573
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3573
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.3300   -1.3300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54476
>  <DSSTox_CID>
19672
>  <DSSTox_Generic_SID>
39672
>  <DSSTox_FileID>
159_ARYEXP_v1a
>  <STRUCTURE_Formula>
O4P
>  <STRUCTURE_MolecularWeight>
94.973
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Phosphate
>  <TestSubstance_CASRN>
14265-44-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
phosphate
>  <STRUCTURE_SMILES>
O=P([O-])([O-])[O-]
>  <STRUCTURE_InChI>
InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3
>  <STRUCTURE_InChIKey>
NBIIXXVUZAFLBC-YSFZSANRCK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-CAGE-184;E-MEXP-791
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-184;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-791
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54477
>  <DSSTox_Generic_SID>
40507
>  <DSSTox_FileID>
160_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-acon1
>  <TestSubstance_CASRN>
118390-30-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-5542
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5542
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54478
>  <DSSTox_Generic_SID>
40510
>  <DSSTox_FileID>
161_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-G1b
>  <TestSubstance_CASRN>
98059-61-1
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-5542
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5542
$$$$
 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3203   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -4.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9628   -3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -4.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2957   -3.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 20  2  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 10  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
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
M  END
>  <DSSTox_RID>
54479
>  <DSSTox_CID>
2308
>  <DSSTox_Generic_SID>
22308
>  <DSSTox_FileID>
162_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H10O5
>  <STRUCTURE_MolecularWeight>
270.2369
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Genistein
>  <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>
E-AFMX-12;E-AFMX-13;E-GEOD-2889;E-TABM-12;E-GEOD-1819;E-GEOD-1839;E-GEOD-5200;E-GEOD-6879;E-GEOD-9936
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-AFMX-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-AFMX-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2889;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1819;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1839;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6879;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9936
$$$$
 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
    5.3988   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3682   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0053   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246   -4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553   -6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54480
>  <DSSTox_CID>
465
>  <DSSTox_Generic_SID>
20465
>  <DSSTox_FileID>
163_ARYEXP_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>
E-AFMX-13;E-GEOD-1839;E-GEOD-4028;E-GEOD-4080;E-GEOD-4081;E-GEOD-4083;E-GEOD-5825
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-AFMX-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1839;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4028;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4080;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4081;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4083;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5825
$$$$
 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
    4.6093   -5.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6093   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -3.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3047   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -9.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -9.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -7.9777    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  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 19  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
54481
>  <DSSTox_CID>
1480
>  <DSSTox_Generic_SID>
21480
>  <DSSTox_FileID>
164_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H29NO11
>  <STRUCTURE_MolecularWeight>
543.5193
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Doxorubicin
>  <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>
E-BASE-2;E-NCMF-5;E-CVDE-3;E-GEOD-2238;E-GEOD-3178;E-GEOD-6930
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-BASE-2;http://www.ebi.ac.uk/arrayexpress/experiments/E-NCMF-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-CVDE-3;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2238;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3178;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6930
$$$$
 20 22  0  0  1  0  0  0  0  0999 V2000
    4.5769   -3.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -1.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -3.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -5.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4152   -5.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5079   -4.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -6.7783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -6.7783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1855   -7.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -7.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -5.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
 11  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54482
>  <DSSTox_CID>
19657
>  <DSSTox_Generic_SID>
39657
>  <DSSTox_FileID>
165_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H12FN5O4
>  <STRUCTURE_MolecularWeight>
285.2318
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fludarabine
>  <TestSubstance_CASRN>
21679-14-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
9-beta-D-arabinofuranosyl-2-fluoro-9H-purin-6-amine
>  <STRUCTURE_SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O
>  <STRUCTURE_Parent_SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O
>  <STRUCTURE_InChI>
InChI=1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1/f/h12H2
>  <STRUCTURE_InChIKey>
HBUBKKRHXORPQB-BORVSVATDG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-BASE-2
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-BASE-2
$$$$
 16 18  0  0  0  0  0  0  0  0999 V2000
    2.0761   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -6.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -7.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -8.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -6.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -4.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  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
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
54483
>  <DSSTox_CID>
15175
>  <DSSTox_Generic_SID>
35175
>  <DSSTox_FileID>
166_ARYEXP_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>
E-CAGE-169;E-CAGE-170;E-CAGE-49;E-CAGE-191;E-GEOD-5698;E-GEOD-6832
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-169;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-170;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-49;http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-191;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5698;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6832
$$$$
 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9108   -1.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.1541   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 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>
54484
>  <DSSTox_CID>
915
>  <DSSTox_Generic_SID>
20915
>  <DSSTox_FileID>
167_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H10O2
>  <STRUCTURE_MolecularWeight>
186.2066
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
NAA (auxin)
>  <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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-CAGE-49;E-GEOD-3350;E-GEOD-8138
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CAGE-49;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3350;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8138
$$$$
 13 12  0  0  1  0  0  0  0  0999 V2000
    8.0597   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2006   -2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -2.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0597   -0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -3.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -2.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -0.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54485
>  <DSSTox_CID>
20560
>  <DSSTox_Generic_SID>
40560
>  <DSSTox_FileID>
168_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H16N4O2
>  <STRUCTURE_MolecularWeight>
188.2275
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
NG-monomethyl-L-argine (NMA)
>  <TestSubstance_CASRN>
17035-90-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
N5-(N-methylcarbamimidoyl)-L-ornithine
>  <STRUCTURE_SMILES>
O=C(O)[C@H](CCCNC(NC)=N)N
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](CCCNC(NC)=N)N
>  <STRUCTURE_InChI>
InChI=1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1/f/h9-12H
>  <STRUCTURE_InChIKey>
NTNWOCRCBQPEKQ-NDUNLHQODT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-CBIL-10
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-10
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54486
>  <DSSTox_Generic_SID>
37646
>  <DSSTox_FileID>
169_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-1beta (IL-1beta)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-CBIL-10;E-CBIL-8;E-GEOD-7216;E-MEXP-1434;E-MEXP-321;E-GEOD-2676;E-GEOD-6119
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1434;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-321;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2676;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6119
$$$$
 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
    4.0990   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.6653   -0.9872    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  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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>
54487
>  <DSSTox_CID>
738
>  <DSSTox_Generic_SID>
20738
>  <DSSTox_FileID>
170_ARYEXP_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>
E-GEOD-1111;E-MEXP-140;E-MEXP-637;E-MEXP-65;E-SMDB-4012;E-GEOD-1110;E-GEOD-2847;E-MEXP-715;E-GEOD-863;E-GEOD-630;E-MEXP-1256;E-GEOD-1491
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1111;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-140;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-637;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-65;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-4012;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1110;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2847;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-715;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-863;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-630;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1256;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1491
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    2.3027   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -2.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.3295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -5.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54488
>  <DSSTox_CID>
3106
>  <DSSTox_Generic_SID>
23106
>  <DSSTox_FileID>
171_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H9O6P
>  <STRUCTURE_MolecularWeight>
172.0737
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Beta-Glycerophosphate (Beta-GP)
>  <TestSubstance_CASRN>
17181-54-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-hydroxy-1-(hydroxymethyl)ethyl dihydrogen phosphate
>  <STRUCTURE_SMILES>
C(OP(O)(=O)O)(CO)CO
>  <STRUCTURE_Parent_SMILES>
C(OP(O)(=O)O)(CO)CO
>  <STRUCTURE_InChI>
InChI=1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H
>  <STRUCTURE_InChIKey>
DHCLVCXQIBBOPH-ZDKSUBDRCP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-1131
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1131
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54489
>  <DSSTox_Generic_SID>
40427
>  <DSSTox_FileID>
172_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Bone Morphogenetic Protein 2
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-1131;E-GEOD-4037;E-GEOD-2559
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1131;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4037;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2559
$$$$
 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
    4.5913   -0.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436   -1.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2503   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7643    0.0000 O   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  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  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>
54490
>  <DSSTox_CID>
106
>  <DSSTox_Generic_SID>
20106
>  <DSSTox_FileID>
173_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H8O6
>  <STRUCTURE_MolecularWeight>
176.1241
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ascorbic Acid
>  <TestSubstance_CASRN>
50-81-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-1131
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1131
$$$$
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3106   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6877   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8361   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6877    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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 14  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 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54491
>  <DSSTox_CID>
1239
>  <DSSTox_Generic_SID>
21239
>  <DSSTox_FileID>
174_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H28O2
>  <STRUCTURE_MolecularWeight>
300.4351
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Retinoic Acid
>  <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>
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-FWNNKZREDV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1437;E-MEXP-361;E-MEXP-977;E-GEOD-995;E-GEOD-1588;E-MEXP-149;E-GEOD-484;E-GEOD-4936;E-GEOD-2835;E-GEOD-9521;E-MEXP-1126;E-MNIA-63;E-MEXP-37;E-GEOD-1818;E-GEOD-2448;E-GEOD-2668;E-GEOD-5457;E-GEOD-7500;E-GEOD-7528;E-GEOD-9020;E-GEOD-10434
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1437;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-361;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-977;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1588;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-149;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-484;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4936;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2835;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9521;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1126;http://www.ebi.ac.uk/arrayexpress/experiments/E-MNIA-63;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-37;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1818;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2448;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2668;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5457;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7500;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7528;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9020;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10434
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54492
>  <DSSTox_Generic_SID>
40482
>  <DSSTox_FileID>
175_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Flagellin
>  <TestSubstance_CASRN>
12777-81-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1474;E-GEOD-3709;E-GEOD-5112;E-GEOD-5616
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1474;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5112;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5616
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54493
>  <DSSTox_Generic_SID>
40543
>  <DSSTox_FileID>
176_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Lymphotox Beta
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1474;E-GEOD-2124
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1474;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2124
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54494
>  <DSSTox_Generic_SID>
40412
>  <DSSTox_FileID>
177_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
alpha-Secretase Cleaved Amyloid Precursor Protein (sAPPalpha)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1555
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1555
$$$$
 17  8  0  0  0  0  0  0  0  0999 V2000
    0.0646   -1.3401    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0354   -1.3401    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1656    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3301    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1838   -6.0546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -6.0546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1838   -4.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1838   -7.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785   -1.2755    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.8217   -1.3239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4816   -1.3239    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -2.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1457   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9317   -5.8286    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
54495
>  <DSSTox_CID>
20585
>  <DSSTox_Generic_SID>
40585
>  <DSSTox_FileID>
178_ARYEXP_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>
E-GEOD-1555;E-GEOD-483;E-TABM-506;E-GEOD-2396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1555;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-483;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-506;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2396
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.6636    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
    4.6082   -2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54496
>  <DSSTox_CID>
634
>  <DSSTox_Generic_SID>
20634
>  <DSSTox_FileID>
179_ARYEXP_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>
E-GEOD-1559;E-GEOD-995;E-MEXP-390;E-GEOD-4127;E-MEXP-1671;E-GEOD-11582
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1559;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-390;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54497
>  <DSSTox_Generic_SID>
40437
>  <DSSTox_FileID>
180_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Candoxin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
neurotoxin from Bungarus candidus (Malaysan Krait snake) polypeptide containing 66 amino acids
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1682
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1682
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54498
>  <DSSTox_Generic_SID>
40508
>  <DSSTox_FileID>
181_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-alpha (IFN-alpha)
>  <TestSubstance_CASRN>
308067-63-2
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1740;E-SMDB-1896;E-GEOD-3920
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1740;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1896;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3920
$$$$
 29 32  0  0  1  0  0  0  0  0999 V2000
    6.9582   -2.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4897   -4.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2339   -2.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6494   -3.7532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7985   -4.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9582   -3.7532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6494   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -3.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9825   -3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339   -4.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780   -1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5428   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -5.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -5.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  1  0  0  0
  3 12  1  1  0  0  0
  3 13  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  1  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54499
>  <DSSTox_CID>
1185
>  <DSSTox_Generic_SID>
21185
>  <DSSTox_FileID>
182_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H26O5
>  <STRUCTURE_MolecularWeight>
358.4281
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Prednisone
>  <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_Treatment
>  <Experiment_Accession>
E-GEOD-1743;E-GEOD-2677;E-GEOD-2842
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1743;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2677;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2842
$$$$
 86 86  0  0  1  0  0  0  0  0999 V2000
   12.5911   -5.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4885   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6131   -4.6748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3419   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885   -8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -5.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818   -8.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818   -4.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4885   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -6.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3419   -4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0751   -6.6594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7818   -2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486   -5.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2438   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0751   -8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6352   -2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -6.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486   -8.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3684   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2438   -4.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -8.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -5.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9019   -8.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3684   -8.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5151   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -4.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4710   -9.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771  -11.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735   -9.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -8.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7553   -8.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771  -12.3706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6187  -10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -9.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -8.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5305  -13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8017  -13.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866  -10.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153  -10.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -8.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4059  -12.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5084  -14.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9484  -12.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866  -11.9737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7553   -9.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2813  -13.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0509  -13.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9484  -11.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640  -13.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840  -12.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1346  -12.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3254  -14.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107  -12.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9880  -13.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1346  -11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4500  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2449  -15.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794  -12.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2107  -11.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414  -12.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9880  -14.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701  -12.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794  -14.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727  -13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8634  -11.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727  -14.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0101  -10.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0762   -9.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2449  -10.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172   -5.0717    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 86  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  6  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  1  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 42  1  0  0  0  0
 37 43  2  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  1  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  2  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  0  0  0  0
 52 59  2  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  0  0  0  0
 55 62  1  0  0  0  0
 57 63  1  0  0  0  0
 57 64  1  0  0  0  0
 58 65  1  0  0  0  0
 58 66  1  6  0  0  0
 62 67  1  0  0  0  0
 62 68  1  1  0  0  0
 65 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  2  0  0  0  0
 68 72  1  0  0  0  0
 68 73  1  0  0  0  0
 69 74  1  0  0  0  0
 69 75  2  0  0  0  0
 70 76  1  0  0  0  0
 70 77  1  0  0  0  0
 74 78  1  0  0  0  0
 74 79  1  1  0  0  0
 76 80  1  0  0  0  0
 76 81  1  6  0  0  0
 78 80  1  0  0  0  0
 80 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
M  END
>  <DSSTox_RID>
54500
>  <DSSTox_CID>
365
>  <DSSTox_Generic_SID>
20365
>  <DSSTox_FileID>
183_ARYEXP_v1a
>  <STRUCTURE_Formula>
C62H111N11O12
>  <STRUCTURE_MolecularWeight>
1202.6112
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cyclosporine 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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-1743;E-GEOD-1809;E-GEOD-1403
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1743;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1809;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1403
$$$$
 31 33  0  0  0  0  0  0  0  0999 V2000
    4.2771   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667   -5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616   -6.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -8.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -5.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9157   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2513   -4.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9106   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9054   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461   -5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9106   -5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9246    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 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <DSSTox_RID>
54501
>  <DSSTox_CID>
3340
>  <DSSTox_Generic_SID>
23340
>  <DSSTox_FileID>
184_ARYEXP_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_Treatment
>  <Experiment_Accession>
E-GEOD-1743
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1743
$$$$
 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
    4.6036   -2.9710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9102   -2.9710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7522   -3.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4456   -4.9738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1632   -1.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3066   -2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -3.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -4.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -5.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -5.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4921   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -6.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -4.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  1  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5 14  1  0  0  0  0
  5 24  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  6  0  0  0
  7 19  1  0  0  0  0
  7 22  1  6  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
54502
>  <DSSTox_CID>
3399
>  <DSSTox_Generic_SID>
23399
>  <DSSTox_FileID>
185_ARYEXP_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>
E-GEOD-1764
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1764
$$$$
 29 31  0  0  1  0  0  0  0  0999 V2000
    3.4710   -2.0364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6170   -2.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3167   -2.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6170   -4.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3167   -4.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4710   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -4.6747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7630   -2.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -0.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1460   -4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630   -4.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -3.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585   -1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -6.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -6.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -4.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -5.3178    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 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  1  0  0  0
  4 12  1  1  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 25  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54503
>  <DSSTox_CID>
20384
>  <DSSTox_Generic_SID>
40384
>  <DSSTox_FileID>
186_ARYEXP_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>
E-GEOD-2071
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2071
$$$$
 30 32  0  0  1  0  0  0  0  0999 V2000
    3.4692   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6146   -2.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3155   -2.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146   -4.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3155   -4.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4692   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -4.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7600   -2.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -0.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1454   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9137   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -6.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -5.3150    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 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  1  0  0  0
  4 12  1  1  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54504
>  <DSSTox_CID>
20484
>  <DSSTox_Generic_SID>
40484
>  <DSSTox_FileID>
187_ARYEXP_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>
E-GEOD-2071;E-GEOD-4030;E-MEXP-1169;E-GEOD-5533
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2071;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4030;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1169;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5533
$$$$
  8  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.2269    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
    1.5028   -1.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0728   -1.2850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -1.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -1.2850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0728   -2.5700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2598   -1.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54505
>  <DSSTox_CID>
20638
>  <DSSTox_Generic_SID>
40638
>  <DSSTox_FileID>
188_ARYEXP_v1a
>  <STRUCTURE_Formula>
H2O6SV
>  <STRUCTURE_MolecularWeight>
181.0188
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Vanadyl sulphate hydrate
>  <TestSubstance_CASRN>
12334-20-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
oxidovanadium(3+) sulfate hydrate
>  <STRUCTURE_SMILES>
[O-][V+3].O=S([O-])([O-])=O.O
>  <STRUCTURE_InChI>
InChI=1/H2O4S.H2O.O.V/c1-5(2,3)4;;;/h(H2,1,2,3,4);1H2;;/q;;-1;+3/p-2/fO4S.H2O.O.V/q-2;;2m/rH2O4S.OV.H2O/c1-5(2,3)4;1-2;/h(H2,1,2,3,4);;1H2/q;+2;/p-2/fO4S.OV.H2O/q-2;m;
>  <STRUCTURE_InChIKey>
MTAFSRQQWUZWIF-YZIRPGHTCD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2111;E-GEOD-3068
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2111;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3068
$$$$
  6  4  0  0  0  0  0  0  0  0999 V2000
    4.2973   -0.7563    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    1.3321   -1.3279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -2.6600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54506
>  <DSSTox_CID>
20315
>  <DSSTox_Generic_SID>
40315
>  <DSSTox_FileID>
189_ARYEXP_v1a
>  <STRUCTURE_Formula>
O4SZn
>  <STRUCTURE_MolecularWeight>
161.4716
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Zinc Sulphate
>  <TestSubstance_CASRN>
7440-66-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
zinc sulfate
>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Zn+2]
>  <STRUCTURE_InChI>
InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m
>  <STRUCTURE_InChIKey>
NWONKYPBYAMBJT-FXHKHQCPCZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2111;E-MTAB-13
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2111;http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-13
$$$$
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.3042   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -3.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2041   -2.6587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520   -0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083   -3.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520   -4.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    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  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 26  3  0  0  0  0
 14 25  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54507
>  <DSSTox_CID>
20470
>  <DSSTox_Generic_SID>
40470
>  <DSSTox_FileID>
190_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H16N6S2
>  <STRUCTURE_MolecularWeight>
380.4898
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
ERK Inhibitor U0126
>  <TestSubstance_CASRN>
109511-58-2
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of Z,E isomers; structure shown Z; stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
>  <STRUCTURE_SMILES>
NC1=C(S/C(N)=C(C#N)/C(C#N)=C(N)/SC2=CC=CC=C2N)C=CC=C1
>  <STRUCTURE_Parent_SMILES>
NC1=C(S/C(N)=C(C#N)/C(C#N)=C(N)/SC2=CC=CC=C2N)C=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
>  <STRUCTURE_InChIKey>
DVEXZJFMOKTQEZ-JYFOCSDGBL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2229;E-GEOD-8388;E-GEOD-4739
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2229;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4739
$$$$
 17 20  0  0  0  0  0  0  0  0999 V2000
    2.2200   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -5.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54508
>  <DSSTox_CID>
20525
>  <DSSTox_Generic_SID>
40525
>  <DSSTox_FileID>
191_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H8N2O
>  <STRUCTURE_MolecularWeight>
220.2261
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
JNK Inhibitor SP600125
>  <TestSubstance_CASRN>
129-56-6
>  <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>
E-GEOD-2229;E-GEOD-4828
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2229;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4828
$$$$
 27 30  0  0  0  0  0  0  0  0999 V2000
    3.3681   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -4.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -6.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -7.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -2.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -4.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524   -4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524   -2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6862   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712   -3.5532    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3374   -4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374   -2.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  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
 24 26  2  0  0  0  0
M  END
>  <DSSTox_RID>
54509
>  <DSSTox_CID>
20577
>  <DSSTox_Generic_SID>
40577
>  <DSSTox_FileID>
192_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H16FN3OS
>  <STRUCTURE_MolecularWeight>
377.4346
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
p38 MAPK Inhibitor SB203580
>  <TestSubstance_CASRN>
152121-47-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
4-{4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl}pyridine
>  <STRUCTURE_SMILES>
O=S(C)C1=CC=C(C2=NC(C4=CC=C(F)C=C4)=C(C3=CC=NC=C3)N2)C=C1
>  <STRUCTURE_Parent_SMILES>
O=S(C)C1=CC=C(C2=NC(C4=CC=C(F)C=C4)=C(C3=CC=NC=C3)N2)C=C1
>  <STRUCTURE_InChI>
InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/f/h25H
>  <STRUCTURE_InChIKey>
CDMGBJANTYXAIV-LNNLXFCOCS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2229;E-GEOD-7826
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2229;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7826
$$$$
 14 14  0  0  0  0  0  0  0  0999 V2000
    6.6332   -4.5371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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>
54510
>  <DSSTox_CID>
364
>  <DSSTox_Generic_SID>
20364
>  <DSSTox_FileID>
193_ARYEXP_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>
E-GEOD-2254;E-TABM-43
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2254;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-43
$$$$
 27 29  0  0  1  0  0  0  0  0999 V2000
    8.2578   -2.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5596   -3.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5596   -2.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2578   -3.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -4.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6272   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -2.2463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -2.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7632   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7632   -3.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2444   -5.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5334   -5.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509   -6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878   -4.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -1.9655    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
    4.6075   -2.6547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6075   -3.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.6382    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  9  1  6  0  0  0
  1 10  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
54511
>  <DSSTox_CID>
17044
>  <DSSTox_Generic_SID>
37044
>  <DSSTox_FileID>
194_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2354
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2354
$$$$
 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
    3.4546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -0.6639    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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>
54512
>  <DSSTox_CID>
20395
>  <DSSTox_Generic_SID>
40395
>  <DSSTox_FileID>
195_ARYEXP_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 (HNE)
>  <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>
E-GEOD-2397
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2397
$$$$
 22 25  0  0  0  0  0  0  0  0999 V2000
    5.3283   -4.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -4.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -4.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -5.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209   -6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   -5.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   -3.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -1.8149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017   -5.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6670   -7.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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 18  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>
54513
>  <DSSTox_CID>
3388
>  <DSSTox_Generic_SID>
23388
>  <DSSTox_FileID>
196_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2547;E-GEOD-1501
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2547;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1501
$$$$
  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
    0.0000   -0.6656    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
M  END
>  <DSSTox_RID>
54514
>  <DSSTox_CID>
584
>  <DSSTox_Generic_SID>
20584
>  <DSSTox_FileID>
197_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6O
>  <STRUCTURE_MolecularWeight>
46.0684
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ethanol
>  <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>
E-GEOD-2602;E-GEOD-3071;E-MEXP-259;E-MEXP-432;E-GEOD-3311;E-MEXP-765;E-GEOD-1308;E-GEOD-3665;E-GEOD-2099;E-GEOD-5382;E-GEOD-7614;E-MEXP-1301;E-MEXP-1014;E-GEOD-1997;E-GEOD-5200
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2602;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3071;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-259;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-432;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3311;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-765;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1308;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3665;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2099;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5382;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7614;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1301;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1014;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1997;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200
$$$$
 31 32  0  0  0  0  0  0  0  0999 V2000
    2.6620   -6.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -6.4237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -6.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -7.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -2.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -2.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -0.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268   -2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.4831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565   -2.3023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -8.9007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -6.2387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -7.5748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2779   -3.1553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   -3.6281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7949   -1.3259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54515
>  <DSSTox_CID>
20618
>  <DSSTox_Generic_SID>
40618
>  <DSSTox_FileID>
198_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H12F9NO3S
>  <STRUCTURE_MolecularWeight>
481.3327
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
T0901317
>  <TestSubstance_CASRN>
293754-55-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
>  <STRUCTURE_SMILES>
O=S(C1=CC=CC=C1)(N(C2=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C2)CC(F)(F)F)=O
>  <STRUCTURE_Parent_SMILES>
O=S(C1=CC=CC=C1)(N(C2=CC=C(C(O)(C(F)(F)F)C(F)(F)F)C=C2)CC(F)(F)F)=O
>  <STRUCTURE_InChI>
InChI=1/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
>  <STRUCTURE_InChIKey>
SGIWFELWJPNFDH-UHFFFAOYAN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2644
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2644
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54516
>  <DSSTox_Generic_SID>
40538
>  <DSSTox_FileID>
199_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Liver X Receptor-alpha
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2644
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2644
$$$$
 20 19  0  0  1  0  0  0  0  0999 V2000
    3.9946   -4.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -5.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6631   -6.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -8.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -6.9171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9833   -8.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -5.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -5.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  1  0  0  0
  8 19  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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54517
>  <DSSTox_CID>
3101
>  <DSSTox_Generic_SID>
23101
>  <DSSTox_FileID>
200_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H17N3O6S
>  <STRUCTURE_MolecularWeight>
307.3235
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Glutathione
>  <TestSubstance_CASRN>
70-18-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
L-gamma-glutamyl-L-cysteinylglycine
>  <STRUCTURE_SMILES>
O=C(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CS
>  <STRUCTURE_Parent_SMILES>
O=C(NCC(O)=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CS
>  <STRUCTURE_InChI>
InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H
>  <STRUCTURE_InChIKey>
RWSXRVCMGQZWBV-VSCBVDDUDG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2649
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2649
$$$$
 22 21  0  0  0  0  0  0  0  0999 V2000
    6.9180   -4.6581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0895   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   -4.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -4.0217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6028   -5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -2.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -6.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -5.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -7.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -8.6429    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 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54518
>  <DSSTox_CID>
20613
>  <DSSTox_Generic_SID>
40613
>  <DSSTox_FileID>
201_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H16N4O7S
>  <STRUCTURE_MolecularWeight>
336.3216
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
S-nitrosoglutathione
>  <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>
E-GEOD-2649
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2649
$$$$
 32 35  0  0  1  0  0  0  0  0999 V2000
    6.9125   -5.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -7.7044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5052   -8.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6341   -5.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -9.6956    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.1589   -8.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6341   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -3.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -6.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -7.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2765   -9.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -1.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -5.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971  -10.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -7.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700  -10.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208  -10.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744  -10.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2996  -11.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2996   -8.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   -8.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -7.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  6  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  2  0  0  0  0
  5 24  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  6  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  1  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54519
>  <DSSTox_CID>
20459
>  <DSSTox_Generic_SID>
40459
>  <DSSTox_FileID>
202_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H24N5O8P
>  <STRUCTURE_MolecularWeight>
469.3856
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
dibutyryl cAMP
>  <TestSubstance_CASRN>
362-74-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(4aR,6R,7R,7aR)-6-[6-(butanoylamino)-9H-purin-9-yl]-2-hydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl butanoate
>  <STRUCTURE_SMILES>
O=P4(O)O[C@H]3[C@@H](OC(CCC)=O)[C@@H](O[C@@H]3CO4)N2C1=C(N=C2)C(NC(CCC)=O)=NC=N1
>  <STRUCTURE_Parent_SMILES>
O=P4(O)O[C@H]3[C@@H](OC(CCC)=O)[C@@H](O[C@@H]3CO4)N2C1=C(N=C2)C(NC(CCC)=O)=NC=N1
>  <STRUCTURE_InChI>
InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1/f/h22,26H
>  <STRUCTURE_InChIKey>
CJGYSWNGNKCJSB-NOICQAOIDM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-2649;E-GEOD-5041;E-MEXP-1668
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2649;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5041;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1668
$$$$
 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
    3.4674   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -2.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -5.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952   -1.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -5.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -5.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54520
>  <DSSTox_CID>
20603
>  <DSSTox_Generic_SID>
40603
>  <DSSTox_FileID>
203_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H22N4O2
>  <STRUCTURE_MolecularWeight>
314.3822
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Resiquimod (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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2706
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2706
$$$$
 20 21  0  0  1  0  0  0  0  0999 V2000
    4.3042   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -2.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0445   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -1.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438   -3.3308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -3.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -4.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -2.5959    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
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54521
>  <DSSTox_CID>
15002
>  <DSSTox_Generic_SID>
35002
>  <DSSTox_FileID>
204_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H18ClN3O
>  <STRUCTURE_MolecularWeight>
291.7759
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Uniconazole-P
>  <TestSubstance_CASRN>
83657-17-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
>  <STRUCTURE_SMILES>
O[C@@H](C(C)(C)C)/C(N2N=CN=C2)=C\C1=CC=C(Cl)C=C1
>  <STRUCTURE_Parent_SMILES>
O[C@@H](C(C)(C)C)/C(N2N=CN=C2)=C\C1=CC=C(Cl)C=C1
>  <STRUCTURE_InChI>
InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1
>  <STRUCTURE_InChIKey>
YNWVFADWVLCOPU-MAUPQMMJBP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-277
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-277
$$$$
 28 30  0  0  1  0  0  0  0  0999 V2000
   10.3725   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725   -3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   -4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -1.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6116   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   -3.9745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4483   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   -5.9687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8485   -4.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 16 23  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
54522
>  <DSSTox_CID>
1073
>  <DSSTox_Generic_SID>
21073
>  <DSSTox_FileID>
205_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H18ClNO6
>  <STRUCTURE_MolecularWeight>
403.813
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ochratoxin A
>  <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>
E-GEOD-2852;E-GEOD-5923
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2852;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5923
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    2.1510   -2.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0727   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54523
>  <DSSTox_CID>
3207
>  <DSSTox_Generic_SID>
23207
>  <DSSTox_FileID>
206_ARYEXP_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>
E-GEOD-2880
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2880
$$$$
 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2769   -5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -5.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -5.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -2.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -3.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -4.7247    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 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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>
54524
>  <DSSTox_CID>
541
>  <DSSTox_Generic_SID>
20541
>  <DSSTox_FileID>
207_ARYEXP_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>
E-GEOD-2880
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2880
$$$$
 11  6  0  0  0  0  0  0  0  0999 V2000
    4.3440   -2.1847    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -2.2016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4678   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.0069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4625   -3.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54525
>  <DSSTox_CID>
1461
>  <DSSTox_Generic_SID>
21461
>  <DSSTox_FileID>
208_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H10O6Zn
>  <STRUCTURE_MolecularWeight>
219.5276
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Zinc Acetate
>  <TestSubstance_CASRN>
5970-45-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
zinc diacetate dihydrate
>  <STRUCTURE_SMILES>
O.[Zn+2].O.[O-]C(C)=O.[O-]C(C)=O
>  <STRUCTURE_InChI>
InChI=1/2C2H4O2.2H2O.Zn/c2*1-2(3)4;;;/h2*1H3,(H,3,4);2*1H2;/q;;;;+2/p-2/f2C2H3O2.2H2O.Zn/q2*-1;;;m
>  <STRUCTURE_InChIKey>
BEAZKUGSCHFXIQ-YYBUDSDYCL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2964
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2964
$$$$
 72 76  0  0  0  0  0  0  0  0999 V2000
    1.0344   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -2.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463   -9.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9416   -9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3553  -10.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277  -10.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414  -12.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1367  -12.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5505  -13.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228  -13.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1366  -14.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3089  -14.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7227  -16.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938  -10.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -9.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616  -11.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247  -10.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570  -11.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -9.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -8.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695  -12.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720  -12.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767  -12.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641  -12.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918  -12.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -7.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -8.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -7.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -9.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -9.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -6.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -4.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -5.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660   -6.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684   -8.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855   -7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4016   -8.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143   -9.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6889   -6.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6313   -7.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577   -7.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6772   -7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805   -7.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7230   -8.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263   -7.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7688   -8.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8722   -7.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9410   -8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8834   -8.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9868   -8.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -7.3098    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
   12.2979   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2979   -1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2635   -3.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324   -3.4710    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 68  1  0  0  0  0
  5  6  1  0  0  0  0
  5 56  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  1  0  0  0  0
 30 32  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 38 46  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 40 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 51  2  0  0  0  0
 50 53  1  0  0  0  0
 51 55  1  0  0  0  0
 53 54  2  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 71  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
M  END
>  <DSSTox_RID>
54526
>  <DSSTox_CID>
17083
>  <DSSTox_Generic_SID>
37083
>  <DSSTox_FileID>
209_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2964;E-GEOD-2189
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2964;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2189
$$$$
 22 24  0  0  1  0  0  0  0  0999 V2000
    5.3667   -5.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -7.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -8.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -2.3379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2940   -3.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4423   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -2.9485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6267   -1.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -3.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -0.4579    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 18  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
 11  7  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54527
>  <DSSTox_CID>
18443
>  <DSSTox_Generic_SID>
38443
>  <DSSTox_FileID>
210_ARYEXP_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>
E-GEOD-3016;E-GEOD-340;E-GEOD-6628;E-GEOD-6651
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3016;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-340;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6628;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6651
$$$$
  6  4  0  0  0  0  0  0  0  0999 V2000
    1.3300   -1.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -2.6600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.3300    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54528
>  <DSSTox_CID>
9688
>  <DSSTox_Generic_SID>
29688
>  <DSSTox_FileID>
211_ARYEXP_v1a
>  <STRUCTURE_Formula>
FeO4S
>  <STRUCTURE_MolecularWeight>
151.9076
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Iron Sulfate
>  <TestSubstance_CASRN>
7720-78-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
iron(2+) sulfate
>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[Fe+2]
>  <STRUCTURE_InChI>
InChI=1/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fFe.O4S/qm;-2
>  <STRUCTURE_InChIKey>
BAUYGSIQEAFULO-BYNOWRMMCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3105
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3105
$$$$
 36 39  0  0  1  0  0  0  0  0999 V2000
    5.7976   -5.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -4.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4562   -5.5467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9543   -3.5538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6408   -4.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7976   -6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -6.8707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1946   -3.1496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6408   -7.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.8535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3274   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -7.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -5.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -3.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751   -4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -5.5467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1567   -6.8707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6548   -8.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956   -1.1428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9543   -6.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961   -1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -4.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   -0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8076   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8355   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9364   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -8.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -6.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -4.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  6  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  1  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  6  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  1  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  1  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 27  1  1  0  0  0
 17 18  1  0  0  0  0
 18 26  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 22 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54529
>  <DSSTox_CID>
20595
>  <DSSTox_Generic_SID>
40595
>  <DSSTox_FileID>
212_ARYEXP_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>
E-GEOD-3113
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3113
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54530
>  <DSSTox_Generic_SID>
40398
>  <DSSTox_FileID>
213_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
FLAP (ALOX5AP)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3202
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3202
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54531
>  <DSSTox_Generic_SID>
40494
>  <DSSTox_FileID>
214_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Hetrogeneous Nuclear Ribonucleoprotein A2/B1 (HNRPA2B1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3202
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3202
$$$$
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.3081   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -5.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -5.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -2.0440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468   -3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468   -0.9301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6449   -2.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951   -3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789   -7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923   -8.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899   -8.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1855   -7.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831   -7.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   -6.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54532
>  <DSSTox_CID>
20551
>  <DSSTox_Generic_SID>
40551
>  <DSSTox_FileID>
215_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H33ClNNaO2S
>  <STRUCTURE_MolecularWeight>
494.0642
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
MK886
>  <TestSubstance_CASRN>
118427-55-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [118414-82-7]
>  <STRUCTURE_ChemicalName_IUPAC>
sodium 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoate
>  <STRUCTURE_SMILES>
[O-]C(C(C)(C)CC2=C(SC(C)(C)C)C1=CC(C(C)C)=CC=C1N2CC3=CC=C(Cl)C=C3)=O.[Na+]
>  <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.Na/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);/q;+1/p-1/fC27H33ClNO2S.Na/q-1;m
>  <STRUCTURE_InChIKey>
CBNCIYNCWVGEKJ-ICQHTESACE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3202
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3202
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54533
>  <DSSTox_Generic_SID>
39725
>  <DSSTox_FileID>
216_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Leptin
>  <TestSubstance_CASRN>
169494-85-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3293;E-MEXP-921;E-GEOD-10915
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3293;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-921;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10915
$$$$
 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>
54534
>  <DSSTox_CID>
20635
>  <DSSTox_Generic_SID>
40635
>  <DSSTox_FileID>
217_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H8N2
>  <STRUCTURE_MolecularWeight>
156.1839
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Umdipyridyl (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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-3296;E-SMDB-2875
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3296;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2875
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54535
>  <DSSTox_Generic_SID>
40415
>  <DSSTox_FileID>
218_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Angiopoietin-1
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3355
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3355
$$$$
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.9910   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -1.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -3.4608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6335   -4.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592   -2.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9547   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -3.4608    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 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
54536
>  <DSSTox_CID>
3309
>  <DSSTox_Generic_SID>
23309
>  <DSSTox_FileID>
219_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-3356
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3356
$$$$
 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4510   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.9931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6137   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -1.3287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0647   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2274   -1.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342   -1.3287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6784   -1.9931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6784   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411   -1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2921   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2921   -3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4547   -3.9862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 26  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
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 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>
54537
>  <DSSTox_CID>
20556
>  <DSSTox_Generic_SID>
40556
>  <DSSTox_FileID>
220_ARYEXP_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>
E-GEOD-3356
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3356
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54538
>  <DSSTox_Generic_SID>
40492
>  <DSSTox_FileID>
221_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Heregulin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3394;E-GEOD-4030;E-GEOD-6462
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3394;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4030;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6462
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54539
>  <DSSTox_Generic_SID>
40590
>  <DSSTox_FileID>
222_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Pleiotrophin
>  <TestSubstance_CASRN>
134034-50-7
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3394
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3394
$$$$
 20 20  0  0  1  0  0  0  0  0999 V2000
    3.4557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3038   -1.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1519   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -3.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -5.9899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -3.9902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2152   -3.3267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0633   -5.3264    0.0000 O   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54540
>  <DSSTox_CID>
265
>  <DSSTox_Generic_SID>
20265
>  <DSSTox_FileID>
223_ARYEXP_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>
E-GEOD-3709
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709
$$$$
  7  6  0  0  1  0  0  0  0  0999 V2000
    3.3235   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -1.1505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9946    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -2.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  6  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54541
>  <DSSTox_CID>
2876
>  <DSSTox_Generic_SID>
22876
>  <DSSTox_FileID>
224_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H7NO2S
>  <STRUCTURE_MolecularWeight>
121.1582
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cysteine
>  <TestSubstance_CASRN>
52-90-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
L-cysteine
>  <STRUCTURE_SMILES>
OC(=O)[C@@H](N)CS
>  <STRUCTURE_Parent_SMILES>
OC(=O)[C@@H](N)CS
>  <STRUCTURE_InChI>
InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H
>  <STRUCTURE_InChIKey>
XUJNEKJLAYXESH-SNQCPAJUDK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3709
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709
$$$$
 20 21  0  0  0  0  0  0  0  0999 V2000
    6.9205   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -2.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721   -2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0721   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -2.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -3.1957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 13 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DSSTox_RID>
54542
>  <DSSTox_CID>
4234
>  <DSSTox_Generic_SID>
24234
>  <DSSTox_FileID>
225_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H9ClF3N3O
>  <STRUCTURE_MolecularWeight>
303.6676
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Norflurazon (NF)
>  <TestSubstance_CASRN>
27314-13-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one
>  <STRUCTURE_SMILES>
FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O
>  <STRUCTURE_Parent_SMILES>
FC(F)(F)c1cc(ccc1)N2\N=C/C(NC)=C(/Cl)C2=O
>  <STRUCTURE_InChI>
InChI=1/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
>  <STRUCTURE_InChIKey>
NVGOPFQZYCNLDU-UHFFFAOYAZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3709
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709
$$$$
 60 62  0  0  1  0  0  0  0  0999 V2000
    6.9119   -9.9298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6881   -1.3490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9689   -7.9967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8702   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -9.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4457   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -9.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106  -10.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -1.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2497   -1.3490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4457   -3.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1649   -2.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8702   -7.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1649   -7.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -7.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5616   -2.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0106  -11.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6139   -4.0470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3610   -8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -7.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576  -10.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927  -12.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -3.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139   -1.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139   -5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9119  -12.5722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3610   -9.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -5.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.3490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7576  -11.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -3.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -3.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7961   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424   -9.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   -4.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -7.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -7.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2914  -11.9047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8702   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2914  -10.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7544   -6.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119  -13.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -7.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5848  -12.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -6.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -6.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -8.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384  -13.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  1  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  6  0  0  0
  2 38  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 57  1  1  0  0  0
  3 13  1  0  0  0  0
  4 24  2  0  0  0  0
  4  9  1  0  0  0  0
  5 41  1  1  0  0  0
  6 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 42  1  6  0  0  0
 10 12  1  0  0  0  0
 10 43  1  6  0  0  0
 11 18  1  0  0  0  0
 11 44  1  1  0  0  0
 12 37  1  6  0  0  0
 13 15  1  0  0  0  0
 13 48  1  6  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 58  1  1  0  0  0
 16 33  1  0  0  0  0
 16 39  1  6  0  0  0
 17 23  1  0  0  0  0
 17 60  1  1  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  1  0  0  0
 19 21  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 34  1  0  0  0  0
 23 47  1  0  0  0  0
 26 51  1  6  0  0  0
 27 34  1  0  0  0  0
 27 52  1  6  0  0  0
 30 45  1  0  0  0  0
 31 35  2  0  0  0  0
 31 32  1  0  0  0  0
 32 36  2  0  0  0  0
 33 50  1  0  0  0  0
 33 53  1  6  0  0  0
 35 46  1  0  0  0  0
 36 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 54  1  0  0  0  0
 46 59  1  1  0  0  0
 47 49  1  1  0  0  0
 47 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <DSSTox_RID>
54543
>  <DSSTox_CID>
20570
>  <DSSTox_Generic_SID>
40570
>  <DSSTox_FileID>
226_ARYEXP_v1a
>  <STRUCTURE_Formula>
C45H74O11
>  <STRUCTURE_MolecularWeight>
791.0625
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
Oligomycin
>  <TestSubstance_CASRN>
1404-19-9
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of Oligomycin A [579-13-5]; Oligomycin B [11050-94-5]; Oligomycin C [11052-72-5]; structure shown Oligomycin A; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
>  <STRUCTURE_SMILES>
O=C([C@H](C)[C@@H](O)[C@H](C)C([C@H](C)[C@@H](O)[C@H](C)/C=C1)=O)[C@](O)(C)[C@H](O)[C@@H](C)C/C=C/C=C/[C@](CC)([H])CC[C@@]2([H])O[C@@](O[C@]3([H])C[C@H](C)O)(CC[C@H]3C)[C@H](C)[C@@]([C@H]2C)([H])OC/1=O
>  <STRUCTURE_Parent_SMILES>
O=C([C@H](C)[C@@H](O)[C@H](C)C([C@H](C)[C@@H](O)[C@H](C)/C=C1)=O)[C@](O)(C)[C@H](O)[C@@H](C)C/C=C/C=C/[C@](CC)([H])CC[C@@]2([H])O[C@@](O[C@]3([H])C[C@H](C)O)(CC[C@H]3C)[C@H](C)[C@@]([C@H]2C)([H])OC/1=O
>  <STRUCTURE_InChI>
InChI=1/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1
>  <STRUCTURE_InChIKey>
MNULEGDCPYONBU-WMBHJXFZBO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3709
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3709
$$$$
 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
    3.6484   -2.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7995   -3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7995   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7995   -7.2875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.3461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -3.8248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -1.5132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -2.0052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -7.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -5.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018   -8.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1018   -7.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -6.1549    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  8  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  6  0  0  0
 19 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54544
>  <DSSTox_CID>
17168
>  <DSSTox_Generic_SID>
37168
>  <DSSTox_FileID>
227_ARYEXP_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>
E-GEOD-39
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-39
$$$$
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3397   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510   -2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456   -1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   -0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -4.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -4.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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>
54545
>  <DSSTox_CID>
12005
>  <DSSTox_Generic_SID>
32005
>  <DSSTox_FileID>
228_ARYEXP_v1a
>  <STRUCTURE_Formula>
C26H33NO2
>  <STRUCTURE_MolecularWeight>
391.5457
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
4-Hydroxyphenylretinamide (4HPR)
>  <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>
E-GEOD-3952
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3952
$$$$
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3148   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -3.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -5.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -5.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -7.9722    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  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 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>
54546
>  <DSSTox_CID>
20404
>  <DSSTox_Generic_SID>
40404
>  <DSSTox_FileID>
229_ARYEXP_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 (9CRA)
>  <TestSubstance_CASRN>
1241893
>  <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>
E-GEOD-3952
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3952
$$$$
 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3057   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -5.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -5.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -5.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5286   -3.3202    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <DSSTox_RID>
54547
>  <DSSTox_CID>
20619
>  <DSSTox_Generic_SID>
40619
>  <DSSTox_FileID>
230_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H28O2
>  <STRUCTURE_MolecularWeight>
348.4779
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Targretin (TRG)
>  <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>
E-GEOD-3952
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3952
$$$$
 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000   -5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -2.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -1.1516    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
  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54548
>  <DSSTox_CID>
108
>  <DSSTox_Generic_SID>
20108
>  <DSSTox_FileID>
231_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H8O4
>  <STRUCTURE_MolecularWeight>
180.1574
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Asprin
>  <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>
E-GEOD-424
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-424
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.9954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
54549
>  <DSSTox_CID>
20432
>  <DSSTox_Generic_SID>
40432
>  <DSSTox_FileID>
232_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7O2
>  <STRUCTURE_MolecularWeight>
87.0977
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Butyrate
>  <TestSubstance_CASRN>
461-55-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
butanoate
>  <STRUCTURE_SMILES>
[O-]C(CCC)=O
>  <STRUCTURE_Parent_SMILES>
[O-]C(CCC)=O
>  <STRUCTURE_InChI>
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1
>  <STRUCTURE_InChIKey>
FERIUCNNQQJTOY-PAXZUDBGCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-424
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-424
$$$$
 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
 16 17  1  0  0  0  0
 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
 21 23  1  0  0  0  0
 21 28  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 32 41  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  1  6  0  0  0
 34 35  1  0  0  0  0
 34 41  1  1  0  0  0
 34 42  1  6  0  0  0
 35 40  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 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>
54550
>  <DSSTox_CID>
20421
>  <DSSTox_Generic_SID>
40421
>  <DSSTox_FileID>
233_ARYEXP_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>
E-GEOD-4311
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4311
$$$$
 29 32  0  0  1  0  0  0  0  0999 V2000
    6.8450   -2.6728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8450   -3.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7042   -4.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7042   -5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7042   -2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -6.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -2.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5074   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -3.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -5.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -5.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8651   -2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.8688    0.0000 O   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  2  0  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
  9 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 28  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54551
>  <DSSTox_CID>
2419
>  <DSSTox_Generic_SID>
22419
>  <DSSTox_FileID>
234_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-434;E-GEOD-3440;E-TABM-229
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-434;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3440;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-229
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    4.0057   -2.3353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3354   -3.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3354   -1.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -3.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0055   -1.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3299   -2.3034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3196   -2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -4.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -4.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    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
  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
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54552
>  <DSSTox_CID>
3098
>  <DSSTox_Generic_SID>
23098
>  <DSSTox_FileID>
235_ARYEXP_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>
E-GEOD-441;E-GEOD-2557
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-441;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2557
$$$$
 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.1473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079   -3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -5.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -3.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54553
>  <DSSTox_CID>
5680
>  <DSSTox_Generic_SID>
25680
>  <DSSTox_FileID>
236_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H22O4
>  <STRUCTURE_MolecularWeight>
278.3435
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Mono-(2-ethylhexyl) 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>
E-GEOD-4514
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4514
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54554
>  <DSSTox_Generic_SID>
35038
>  <DSSTox_FileID>
237_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cigarette Smoke
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4516;E-GEOD-7079;E-GEOD-7310;E-GEOD-10072;E-GEOD-10700;E-GEOD-10718
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4516;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7079;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7310;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10072;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10700;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10718
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54555
>  <DSSTox_CID>
584
>  <DSSTox_Generic_SID>
40378
>  <DSSTox_FileID>
238_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6O
>  <STRUCTURE_MolecularWeight>
46.0684
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ethanol (Vapor)
>  <TestSubstance_CASRN>
64-17-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
ethanol
>  <STRUCTURE_SMILES>
CCO
>  <STRUCTURE_Parent_SMILES>
CCO
>  <STRUCTURE_InChI>
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3
>  <STRUCTURE_InChIKey>
LFQSCWFLJHTTHZ-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4531
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4531
$$$$
  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0587    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
    1.3988    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54556
>  <DSSTox_CID>
5509
>  <DSSTox_Generic_SID>
25509
>  <DSSTox_FileID>
239_ARYEXP_v1a
>  <STRUCTURE_Formula>
ClLi
>  <STRUCTURE_MolecularWeight>
42.394
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lithium Chloride
>  <TestSubstance_CASRN>
7447-41-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
Lithium chloride
>  <STRUCTURE_SMILES>
[Li+].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m
>  <STRUCTURE_InChIKey>
KWGKDLIKAYFUFQ-HPRMROJMCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-461;E-MEXP-521;E-GEOD-8330
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-461;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-521;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8330
$$$$
 22 23  0  0  1  0  0  0  0  0999 V2000
    8.0631   -0.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406   -0.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2134   -2.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3005   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -0.6786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4622   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 20  1  1  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54557
>  <DSSTox_CID>
14601
>  <DSSTox_Generic_SID>
34601
>  <DSSTox_FileID>
240_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-4669;E-MEXP-314;E-MEXP-315
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4669;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-314;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-315
$$$$
 36 41  0  0  1  0  0  0  0  0999 V2000
    6.8115   -3.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1830   -2.0695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8115   -4.4268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4126   -5.0572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0450   -2.6999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1830   -3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -3.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5638   -4.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6877   -5.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0450   -4.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -1.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4126   -6.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6877   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -4.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753   -2.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -5.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -6.3592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4126   -3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5403   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5403   -0.6853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -7.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115   -5.7014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -7.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877   -3.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -5.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -4.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -2.4121    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 14  1  0  0  0  0
  1 22  1  1  0  0  0
  2 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  1  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  6  0  0  0
  8 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  6  0  0  0
  9 17  1  0  0  0  0
  9 33  1  1  0  0  0
 11 21  1  0  0  0  0
 12 29  1  6  0  0  0
 13 20  1  0  0  0  0
 13 32  1  6  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  1  0  0  0
 26 27  1  0  0  0  0
 27 30  1  6  0  0  0
M  END
>  <DSSTox_RID>
54558
>  <DSSTox_CID>
17102
>  <DSSTox_Generic_SID>
37102
>  <DSSTox_FileID>
241_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-4669;E-GEOD-1927
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4669;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1927
$$$$
 78 87  0  0  1  0  0  0  0  0999 V2000
   13.6454   -3.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0056   -2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6454   -4.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2853   -5.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8748   -2.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0056   -3.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328   -3.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4122   -4.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5391   -5.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8748   -4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0056   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328   -1.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2853   -6.3720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5391   -2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391   -6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1734   -2.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -7.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -7.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6454   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -6.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2853   -3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208   -0.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9047   -6.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1411   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6454   -5.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -7.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391   -3.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -5.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8748   -4.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -8.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0520   -8.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7368   -8.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520  -10.3263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7573  -10.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9252  -11.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2199   -8.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199  -11.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252  -12.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895  -11.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216  -10.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573  -13.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7573  -14.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5895  -12.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099  -15.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4216  -13.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4421  -14.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9252  -15.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099  -16.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947  -15.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742  -12.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064  -13.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421  -17.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4421  -18.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3152  -16.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152  -19.0340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1474  -17.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474  -18.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6099  -19.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152  -20.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -19.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569  -14.9977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9126  -13.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9126  -16.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443  -13.8298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2648  -16.1655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9205  -14.9772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2569  -12.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000  -12.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522  -14.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614  -17.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -17.3129    0.0000 O   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 14  1  0  0  0  0
  1 22  1  1  0  0  0
  2 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  1  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  6  0  0  0
  8 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  6  0  0  0
  9 17  1  0  0  0  0
  9 33  1  1  0  0  0
 11 21  1  0  0  0  0
 12 29  1  6  0  0  0
 13 20  1  0  0  0  0
 13 32  1  6  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  1  0  0  0
 26 27  1  0  0  0  0
 27 30  1  6  0  0  0
 37 28  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 43  1  6  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  1  0  0  0
 41 42  1  0  0  0  0
 41 46  1  1  0  0  0
 42 45  1  1  0  0  0
 48 45  1  1  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 54  1  6  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 55  1  1  0  0  0
 52 53  1  0  0  0  0
 52 57  1  1  0  0  0
 53 56  1  6  0  0  0
 68 54  1  1  0  0  0
 59 55  1  1  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 65  1  6  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 66  1  1  0  0  0
 63 64  1  0  0  0  0
 64 67  1  6  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 74  1  6  0  0  0
 70 72  1  0  0  0  0
 71 73  1  0  0  0  0
 71 75  1  1  0  0  0
 72 73  1  0  0  0  0
 72 77  1  1  0  0  0
 73 76  1  6  0  0  0
 77 78  1  0  0  0  0
M  END
>  <DSSTox_RID>
54559
>  <DSSTox_CID>
20413
>  <DSSTox_Generic_SID>
40413
>  <DSSTox_FileID>
242_ARYEXP_v1a
>  <STRUCTURE_Formula>
C50H83NO21
>  <STRUCTURE_MolecularWeight>
1034.1881
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Alpha-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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-4669
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4669
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54560
>  <DSSTox_Generic_SID>
40580
>  <DSSTox_FileID>
243_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Pegylated Granulocyte Colony Stimulating Factor (PGCSF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4688
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4688
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54561
>  <DSSTox_Generic_SID>
40636
>  <DSSTox_FileID>
244_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Unconjugated Granulocyte Colony Stimulating Factor
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4688
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4688
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54562
>  <DSSTox_Generic_SID>
37654
>  <DSSTox_FileID>
245_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Endothelin (ET-1)
>  <TestSubstance_CASRN>
123626-67-5
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4695;E-MEXP-700;E-GEOD-981;E-MIMR-681;E-GEOD-1081
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4695;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-700;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-981;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-681;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1081
$$$$
113120  0  0  1  0  0  0  0  0999 V2000
    8.1707   19.8541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9744   19.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1707   21.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   19.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9744   21.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7525   21.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3925   19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   17.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   21.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   23.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   24.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   17.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   17.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   15.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324   21.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8106   21.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0324   19.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5888   21.2540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8106   19.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6143   19.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2287   21.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   23.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925   21.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   17.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   17.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   24.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925   23.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   25.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   19.8541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8686   21.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6469   19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469   21.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4506   19.8541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4506   21.2540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0649   19.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0649   21.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6723   23.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2287   19.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2287   17.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0649   23.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   24.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2868   24.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0649   14.9669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2868   15.6542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8686   15.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2868   17.0542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8686   17.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0649   17.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0649   13.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5085   14.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5085   17.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469   17.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506   17.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7049   15.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7049   17.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9267   14.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506   11.4797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6469   10.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4506   12.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   11.4797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6469   13.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8686   12.8797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2287   10.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469    9.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0649   10.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469   14.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506   15.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686    8.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0905    9.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686    7.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8034    6.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1778    7.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9125    7.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6614    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3961    9.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7705    9.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3451    5.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942    6.0071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0360    8.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798   10.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052   10.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4687    6.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9523    7.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3596    5.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    4.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1125    3.6908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    6.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870    3.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0543    6.3380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9706    5.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8217    4.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    2.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3779    2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5379    7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6216    8.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    7.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6653    6.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4981    7.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    5.3453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4144    6.8980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9308    5.5744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2326    8.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    6.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    8.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    8.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9744    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
  7 21  1  1  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  6  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  6  0  0  0
 22 35  1  1  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  6  0  0  0
 31 33  1  0  0  0  0
 31 37  1  1  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  1  6  0  0  0
 34 35  1  0  0  0  0
 34 39  1  6  0  0  0
 36 49  1  1  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 50  1  6  0  0  0
 45 47  1  0  0  0  0
 45 51  1  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 52  1  6  0  0  0
 48 49  1  0  0  0  0
 48 53  1  6  0  0  0
 50 63  1  1  0  0  0
 51 55  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 64  1  6  0  0  0
 59 61  1  0  0  0  0
 59 65  1  1  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 66  1  6  0  0  0
 62 63  1  0  0  0  0
 62 67  1  6  0  0  0
 64 77  1  1  0  0  0
 65 69  1  0  0  0  0
 67 68  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 72 78  1  6  0  0  0
 73 75  1  0  0  0  0
 73 79  1  1  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 80  1  6  0  0  0
 76 77  1  0  0  0  0
 76 81  1  6  0  0  0
 78 91  1  1  0  0  0
 79 83  1  0  0  0  0
 81 82  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 92  1  6  0  0  0
 87 89  1  0  0  0  0
 87 93  1  1  0  0  0
 88 90  1  0  0  0  0
 89 91  1  0  0  0  0
 89 94  1  6  0  0  0
 90 91  1  0  0  0  0
 90 95  1  6  0  0  0
 92105  1  1  0  0  0
 93 97  1  0  0  0  0
 95 96  1  0  0  0  0
 97 98  2  0  0  0  0
 97 99  1  0  0  0  0
100101  1  0  0  0  0
100102  1  0  0  0  0
100106  1  6  0  0  0
101103  1  0  0  0  0
101107  1  1  0  0  0
102104  1  0  0  0  0
103105  1  0  0  0  0
103108  1  6  0  0  0
104105  1  0  0  0  0
104109  1  6  0  0  0
107111  1  0  0  0  0
109110  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
M  END
>  <DSSTox_RID>
54563
>  <DSSTox_CID>
20445
>  <DSSTox_Generic_SID>
40445
>  <DSSTox_FileID>
246_ARYEXP_v1a
>  <STRUCTURE_Formula>
C64H106N8O41
>  <STRUCTURE_MolecularWeight>
1643.5554
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Chitooctaose
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
>  <STRUCTURE_SMILES>
O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]7[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H]1O
>  <STRUCTURE_Parent_SMILES>
O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]7[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H]1O
>  <STRUCTURE_InChI>
InChI=1/C64H106N8O41/c1-17(81)65-33-43(91)50(26(10-74)99-57(33)98)107-59-35(67-19(3)83)45(93)52(28(12-76)101-59)109-61-37(69-21(5)85)47(95)54(30(14-78)103-61)111-63-39(71-23(7)87)49(97)56(32(16-80)105-63)113-64-40(72-24(8)88)48(96)55(31(15-79)106-64)112-62-38(70-22(6)86)46(94)53(29(13-77)104-62)110-60-36(68-20(4)84)44(92)51(27(11-75)102-60)108-58-34(66-18(2)82)42(90)41(89)25(9-73)100-58/h25-64,73-80,89-98H,9-16H2,1-8H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,72,88)/t25-,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?,51?,52?,53?,54?,55?,56?,57-,58+,59+,60+,61+,62+,63+,64+/m1/s1/f/h65-72H
>  <STRUCTURE_InChIKey>
JCNDHZMQFMFPDH-YLELTRMDDL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4746;E-GEOD-8319
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4746;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8319
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54564
>  <DSSTox_Generic_SID>
40529
>  <DSSTox_FileID>
247_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Lactoperoxidase (LPO) bovine
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5562
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5562
$$$$
 80 83  0  0  1  0  0  0  0  0999 V2000
   18.0687  -12.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0517  -11.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6070  -13.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752  -12.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8943  -13.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1174  -10.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -11.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -9.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578  -11.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961  -12.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -3.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0596   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -3.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -5.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7173   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -5.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -3.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -7.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -8.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -7.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216   -5.8279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8600   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472   -4.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0876   -3.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6856   -3.3001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9132   -2.2469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4515   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   -3.1597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7452   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5112   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0325   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8049   -5.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0921   -5.0087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645   -6.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305   -3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9177   -3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8581   -2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3262   -7.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518   -5.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9242   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6901   -4.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241   -8.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2348   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9645   -9.3152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0940   -6.8811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5557   -8.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813   -6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5515   -7.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388   -7.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0132   -9.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7025   -9.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7856  -10.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473  -11.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2835  -10.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471  -13.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364  -13.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9113  -10.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7177   -9.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1582   -9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2114   -9.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4051   -9.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0710   -7.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1495  -11.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5176  -13.2941    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  1  0  0  0
  1 79  1  0  0  0  0
  2  4  1  0  0  0  0
  2 73  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 67  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 71  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  1  1  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 34  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  1  0  0  0
 50 54  2  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  6  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 73  1  0  0  0  0
 60 75  1  1  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 79  1  0  0  0  0
 71 72  1  0  0  0  0
 73 74  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 79 80  2  0  0  0  0
M  END
>  <DSSTox_RID>
54565
>  <DSSTox_CID>
20418
>  <DSSTox_Generic_SID>
40418
>  <DSSTox_FileID>
248_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5681
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5681
$$$$
 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
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 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>
54566
>  <DSSTox_CID>
2877
>  <DSSTox_Generic_SID>
22877
>  <DSSTox_FileID>
249_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H13N3O5
>  <STRUCTURE_MolecularWeight>
243.2166
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cytarabine
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-5681;E-MEXP-296;E-GEOD-6930
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5681;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-296;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6930
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.1511   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54567
>  <DSSTox_CID>
5438
>  <DSSTox_Generic_SID>
25438
>  <DSSTox_FileID>
250_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH4N2O2
>  <STRUCTURE_MolecularWeight>
76.0547
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Hydroxyurea
>  <TestSubstance_CASRN>
127-07-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-hydroxyurea
>  <STRUCTURE_SMILES>
C(N)(=O)NO
>  <STRUCTURE_Parent_SMILES>
C(N)(=O)NO
>  <STRUCTURE_InChI>
InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2
>  <STRUCTURE_InChIKey>
VSNHCAURESNICA-DTXNPOPMCG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-571;E-TOXM-17;E-TOXM-6;E-MEXP-1671;E-MEXP-1127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-571;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-17;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-6;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1127
$$$$
 21 23  0  0  0  0  0  0  0  0999 V2000
    8.7571   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   -1.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720   -3.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   -2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -3.3217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788   -3.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -3.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858   -4.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -6.1239    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
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54568
>  <DSSTox_CID>
11800
>  <DSSTox_Generic_SID>
31800
>  <DSSTox_FileID>
251_ARYEXP_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>
E-GEOD-571;E-MEXP-401;E-MEXP-1671;E-TABM-450
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-571;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-401;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-450
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    6.9037   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -1.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9978    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  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>
54569
>  <DSSTox_CID>
17631
>  <DSSTox_Generic_SID>
37631
>  <DSSTox_FileID>
252_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H12O2
>  <STRUCTURE_MolecularWeight>
164.2011
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
4-Phenylbutyric acid (PBA)
>  <TestSubstance_CASRN>
1821-12-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-phenylbutanoic acid
>  <STRUCTURE_SMILES>
O=C(CCCC1=CC=CC=C1)O
>  <STRUCTURE_Parent_SMILES>
O=C(CCCC1=CC=CC=C1)O
>  <STRUCTURE_InChI>
InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/f/h11H
>  <STRUCTURE_InChIKey>
OBKXEAXTFZPCHS-WXRBYKJCCV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-620;E-MEXP-706
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-620;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-706
$$$$
 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>
54570
>  <DSSTox_CID>
5814
>  <DSSTox_Generic_SID>
25814
>  <DSSTox_FileID>
253_ARYEXP_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>
E-GEOD-665
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-665
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
>  <DSSTox_RID>
54571
>  <DSSTox_CID>
637
>  <DSSTox_Generic_SID>
20637
>  <DSSTox_FileID>
254_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH2O
>  <STRUCTURE_MolecularWeight>
30.026
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Formaldehyde
>  <TestSubstance_CASRN>
50-00-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
formaldehyde
>  <STRUCTURE_SMILES>
C=O
>  <STRUCTURE_Parent_SMILES>
C=O
>  <STRUCTURE_InChI>
InChI=1/CH2O/c1-2/h1H2
>  <STRUCTURE_InChIKey>
WSFSSNUMVMOOMR-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7002
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7002
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54572
>  <DSSTox_Generic_SID>
40515
>  <DSSTox_FileID>
255_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-19 (IL-19)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54573
>  <DSSTox_Generic_SID>
42699
>  <DSSTox_FileID>
256_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-20 (IL-20)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54574
>  <DSSTox_Generic_SID>
40517
>  <DSSTox_FileID>
257_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-22 (IL-22)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7216;E-GEOD-11345;E-GEOD-10010
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11345;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10010
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54575
>  <DSSTox_Generic_SID>
40518
>  <DSSTox_FileID>
258_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-24 (IL-24)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54576
>  <DSSTox_Generic_SID>
40519
>  <DSSTox_FileID>
259_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-26 (IL-26)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7216
$$$$
 39 42  0  0  1  0  0  0  0  0999 V2000
    3.5049   -5.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0528   -3.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5049   -7.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6684   -5.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0528   -5.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3600   -3.4474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8750   -5.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2374   -7.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -5.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.3502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3600   -2.0828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8163   -2.0828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5590   -7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -7.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600   -5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798   -1.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1204   -5.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1204   -7.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2374   -9.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -3.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007   -2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -7.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3642   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -8.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -4.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600   -4.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528   -6.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -6.5357    0.0000 H   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  9  1  0  0  0  0
  1 24  1  1  0  0  0
  2 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  6  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  6  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  6  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  6  0  0  0
  7 16  1  0  0  0  0
  7 36  1  1  0  0  0
  8 13  1  0  0  0  0
  8 23  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  1  0  0  0
 11 31  1  6  0  0  0
 12 20  1  0  0  0  0
 12 26  1  1  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 27  1  0  0  0  0
 20 32  1  1  0  0  0
 21 22  1  0  0  0  0
 21 30  1  6  0  0  0
 22 29  1  6  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54577
>  <DSSTox_CID>
19699
>  <DSSTox_Generic_SID>
39699
>  <DSSTox_FileID>
260_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H48O6
>  <STRUCTURE_MolecularWeight>
480.6771
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Brassinolide
>  <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>
E-GEOD-862;E-MEXP-637
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-862;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-637
$$$$
114123  0  0  0  0  0  0  0  0999 V2000
    7.7297   -9.0993    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7743   -9.7028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7297  -19.2431    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5691   -9.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349   -9.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639  -11.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -16.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -18.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -11.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297  -10.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691  -11.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -17.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -12.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -5.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -11.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040  -15.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691  -18.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027  -13.4632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0027   -5.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027  -14.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730  -12.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355  -18.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666  -14.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355  -13.4632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1355  -14.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466  -14.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -15.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -7.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040  -16.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7092  -12.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678  -15.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013  -19.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040   -9.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639  -18.5932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7297  -20.5430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7092  -11.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756   -9.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -9.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382   -9.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756  -15.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382  -14.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678  -16.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -9.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414   -9.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349   -7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414  -14.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1382  -13.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -9.0993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027  -18.5932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297  -12.9061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7092  -15.3898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.8466  -13.4632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0008   -1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382   -7.1959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730  -16.6897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027   -3.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -9.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382   -1.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756   -1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756  -16.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008  -12.9061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7092  -16.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -9.0993    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.6414  -11.0027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3639  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730  -15.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6879  -12.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743   -7.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355  -11.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -14.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013  -20.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756   -7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027  -11.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008  -15.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7092   -9.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1382   -3.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -17.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -3.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678  -12.9061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3666  -11.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -21.1233    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9349   -1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666  -18.5932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6620  -19.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040   -1.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9376  -12.7900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.6414  -13.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691  -21.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -20.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5040  -19.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7594  -11.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0750  -13.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7743  -22.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2756  -19.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9376  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2124  -12.7900    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 10  1  0  0  0  0
  1 72  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 11  2  0  0  0  0
  4 52  1  0  0  0  0
  5 48  2  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 63  2  0  0  0  0
  7 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 64  2  0  0  0  0
  8 12  2  0  0  0  0
  8 53  1  0  0  0  0
  9 15  1  0  0  0  0
  9 67  2  0  0  0  0
 10 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 54  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 66  2  0  0  0  0
 16 23  1  0  0  0  0
 16 49  1  0  0  0  0
 16 31  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 70  1  0  0  0  0
 19 30  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 42  2  0  0  0  0
 24 25  1  0  0  0  0
 24 91  1  0  0  0  0
 25 33  1  0  0  0  0
 25 77  2  0  0  0  0
 26 45  1  0  0  0  0
 26 61  1  0  0  0  0
 27 56  1  0  0  0  0
 27 55  1  0  0  0  0
 28 81  2  0  0  0  0
 29 80  2  0  0  0  0
 30 48  1  0  0  0  0
 30 58  1  0  0  0  0
 31 51  1  0  0  0  0
 31 59  1  0  0  0  0
 32 38  1  0  0  0  0
 32 56  1  0  0  0  0
 32 78  2  0  0  0  0
 33 45  1  0  0  0  0
 34 36  1  0  0  0  0
 34 82  2  0  0  0  0
 35 46  1  0  0  0  0
 35 47  1  0  0  0  0
 36 76  1  0  0  0  0
 37 93  1  0  0  0  0
 37 97  1  0  0  0  0
 37101  1  0  0  0  0
 38 75  1  0  0  0  0
 39 41  1  0  0  0  0
 39 46  1  0  0  0  0
 39 83  2  0  0  0  0
 40 74  1  0  0  0  0
 40 84  2  0  0  0  0
 41 74  1  0  0  0  0
 42 44  1  0  0  0  0
 42 69  1  0  0  0  0
 43 62  1  0  0  0  0
 43 87  2  0  0  0  0
 44 50  1  0  0  0  0
 44 85  2  0  0  0  0
 45 89  2  0  0  0  0
 46 92  2  0  0  0  0
 47 75  1  0  0  0  0
 47 86  2  0  0  0  0
 48 79  1  0  0  0  0
 49 55  1  0  0  0  0
 49100  1  0  0  0  0
 50 70  1  0  0  0  0
 51 69  2  0  0  0  0
 51 96  1  0  0  0  0
 52 63  1  0  0  0  0
 53 64  1  0  0  0  0
 54 67  1  0  0  0  0
 55 71  1  0  0  0  0
 56 99  1  0  0  0  0
 57 60  1  0  0  0  0
 57 65  1  0  0  0  0
 57 88  2  0  0  0  0
 58 66  1  0  0  0  0
 59 71  2  0  0  0  0
 60 62  1  0  0  0  0
 60 94  2  0  0  0  0
 61 76  1  0  0  0  0
 65 68  1  0  0  0  0
 68 73  1  0  0  0  0
 68 95  2  0  0  0  0
 70105  1  0  0  0  0
 72 79  1  0  0  0  0
 73 90  2  0  0  0  0
 73 98  1  0  0  0  0
 74106  1  0  0  0  0
 75107  1  0  0  0  0
 89108  1  0  0  0  0
 91103  1  0  0  0  0
 91111  1  0  0  0  0
 93102  1  0  0  0  0
 93110  1  0  0  0  0
 96104  1  0  0  0  0
 96112  1  0  0  0  0
 99109  1  0  0  0  0
 99113  1  0  0  0  0
109114  1  0  0  0  0
M  END
>  <DSSTox_RID>
54578
>  <DSSTox_CID>
20625
>  <DSSTox_Generic_SID>
40625
>  <DSSTox_FileID>
261_ARYEXP_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>
E-MEXP-1120
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1120
$$$$
  6  4  0  0  0  0  0  0  0  0999 V2000
    2.6600   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.3320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.3320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3320    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54579
>  <DSSTox_CID>
229
>  <DSSTox_Generic_SID>
20229
>  <DSSTox_FileID>
262_ARYEXP_v1a
>  <STRUCTURE_Formula>
CdO4S
>  <STRUCTURE_MolecularWeight>
208.4736
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cadmium Sulfate
>  <TestSubstance_CASRN>
10124-36-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
cadmium sulfate
>  <STRUCTURE_SMILES>
O=S(=O)([O-])[O-].[Cd+2]
>  <STRUCTURE_InChI>
InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2
>  <STRUCTURE_InChIKey>
QCUOBSQYDGUHHT-ICYYQYRACL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1134
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1134
$$$$
  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0797    0.0000 Cs  0  3  0  0  0  0  0  0  0  0  0  0
    1.3977    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54580
>  <DSSTox_CID>
20435
>  <DSSTox_Generic_SID>
40435
>  <DSSTox_FileID>
263_ARYEXP_v1a
>  <STRUCTURE_Formula>
ClCs
>  <STRUCTURE_MolecularWeight>
168.3585
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Caesium Chloride
>  <TestSubstance_CASRN>
7647-17-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
caesium chloride
>  <STRUCTURE_SMILES>
[Cs+].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/ClH.Cs/h1H;/q;+1/p-1/fCl.Cs/h1h;/q-1;m
>  <STRUCTURE_InChIKey>
AIYUHDOJVYHVIT-RSLWKLQBCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1292;E-MEXP-1293
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1292;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1293
$$$$
  8  7  0  0  0  0  0  0  0  0999 V2000
    3.4566    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -2.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
54581
>  <DSSTox_CID>
593
>  <DSSTox_Generic_SID>
20593
>  <DSSTox_FileID>
264_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H7N3O2
>  <STRUCTURE_MolecularWeight>
117.1066
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-Ethyl-N-nitrosourea (ENU)
>  <TestSubstance_CASRN>
759-73-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-ethyl-1-nitrosourea
>  <STRUCTURE_SMILES>
NC(=O)N(CC)N=O
>  <STRUCTURE_Parent_SMILES>
NC(=O)N(CC)N=O
>  <STRUCTURE_InChI>
InChI=1/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)/f/h4H2
>  <STRUCTURE_InChIKey>
FUSGACRLAFQQRL-LGEMBHMGCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-213
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-213
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54582
>  <DSSTox_Generic_SID>
40627
>  <DSSTox_FileID>
265_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
TNF-related apoptosis-inducing ligand (TRAIL)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-247
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-247
$$$$
 37 41  0  0  1  0  0  0  0  0999 V2000
   15.1535   -2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7077   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1580   -3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0412   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3183   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0194   -4.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0323    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8546   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -3.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228   -4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -5.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9753   -7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591   -7.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189  -11.0318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6413  -10.3737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9793  -10.3737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9793   -9.0228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4810  -11.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -9.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189   -8.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435   -8.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2435  -10.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044   -7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207  -10.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -9.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603  -11.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603  -12.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586  -11.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139  -11.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -9.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.3915    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  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 25 14  1  1  0  0  0
 15 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  6  0  0  0
 17 26  1  0  0  0  0
 17 34  1  6  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 27  1  1  0  0  0
 19 28  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <DSSTox_RID>
54583
>  <DSSTox_CID>
16739
>  <DSSTox_Generic_SID>
36739
>  <DSSTox_FileID>
266_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H40N2O3
>  <STRUCTURE_MolecularWeight>
464.6395
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1-(6-((17-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione (U73122)
>  <TestSubstance_CASRN>
112648-68-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-(6-{[(17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione
>  <STRUCTURE_SMILES>
O=C1N(CCCCCCN[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC5=C(C=CC(OC)=C5)[C@]([H])2CC3)C(C=C1)=O
>  <STRUCTURE_Parent_SMILES>
O=C1N(CCCCCCN[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC5=C(C=CC(OC)=C5)[C@]([H])2CC3)C(C=C1)=O
>  <STRUCTURE_InChI>
InChI=1/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
>  <STRUCTURE_InChIKey>
LUFAORPFSVMJIW-ZRJUGLEFBW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-259
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-259
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54584
>  <DSSTox_Generic_SID>
40455
>  <DSSTox_FileID>
267_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cytolytic T Lympocyte (CTL)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-287
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-287
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54585
>  <DSSTox_Generic_SID>
39678
>  <DSSTox_FileID>
268_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Erythropoietin
>  <TestSubstance_CASRN>
11096-26-7
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
glycoprotein horomone
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-296;E-GEOD-1999;E-GEOD-7874;E-SMDB-3500
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-296;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1999;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7874;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3500
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    5.3079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54586
>  <DSSTox_CID>
19497
>  <DSSTox_Generic_SID>
39497
>  <DSSTox_FileID>
269_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H10O
>  <STRUCTURE_MolecularWeight>
122.1644
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3-Methylbenzyl alcohol
>  <TestSubstance_CASRN>
567-03-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(3-methylphenyl)methanol
>  <STRUCTURE_SMILES>
OCC1=CC(C)=CC=C1
>  <STRUCTURE_Parent_SMILES>
OCC1=CC(C)=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
>  <STRUCTURE_InChIKey>
JJCKHVUTVOPLBV-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-305
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-305
$$$$
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54587
>  <DSSTox_CID>
1446
>  <DSSTox_Generic_SID>
26298
>  <DSSTox_FileID>
270_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H10
>  <STRUCTURE_MolecularWeight>
106.165
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
m-Xylene
>  <TestSubstance_CASRN>
108-38-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
m-xylene
>  <STRUCTURE_SMILES>
CC1=CC=CC(C)=C1
>  <STRUCTURE_Parent_SMILES>
CC1=CC=CC(C)=C1
>  <STRUCTURE_InChI>
InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
>  <STRUCTURE_InChIKey>
IVSZLXZYQVIEFR-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-305
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-305
$$$$
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54588
>  <DSSTox_CID>
1807
>  <DSSTox_Generic_SID>
21807
>  <DSSTox_FileID>
271_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H10
>  <STRUCTURE_MolecularWeight>
106.165
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
o-Xylene
>  <TestSubstance_CASRN>
95-47-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dimethylbenzene
>  <STRUCTURE_SMILES>
CC1=C(C)C=CC=C1
>  <STRUCTURE_Parent_SMILES>
CC1=C(C)C=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
>  <STRUCTURE_InChIKey>
CTQNGGLPUBDAKN-UHFFFAOYAE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-305
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-305
$$$$
 30 32  0  0  0  0  0  0  0  0999 V2000
   12.6941   -0.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3823   -3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -5.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195   -5.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -5.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54589
>  <DSSTox_CID>
12520
>  <DSSTox_Generic_SID>
32520
>  <DSSTox_FileID>
272_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H17N3O5
>  <STRUCTURE_MolecularWeight>
403.3875
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Azoxystrobin
>  <TestSubstance_CASRN>
131860-33-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate
>  <STRUCTURE_SMILES>
N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2
>  <STRUCTURE_Parent_SMILES>
N#CC1=CC=CC=C1OC2=NC=NC(OC3=CC=CC=C3/C(C(OC)=O)=C\OC)=C2
>  <STRUCTURE_InChI>
InChI=1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
>  <STRUCTURE_InChIKey>
WFDXOXNFNRHQEC-GHRIWEEIBD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-314;E-MEXP-315
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-314;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-315
$$$$
 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>
54590
>  <DSSTox_CID>
12519
>  <DSSTox_Generic_SID>
32519
>  <DSSTox_FileID>
273_ARYEXP_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>
E-MEXP-314;E-MEXP-315;E-GEOD-10646
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-314;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-315;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10646
$$$$
 28 32  0  0  0  0  0  0  0  0999 V2000
   13.2495   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4016   -2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -3.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -6.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.9604    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  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54591
>  <DSSTox_CID>
20390
>  <DSSTox_Generic_SID>
40390
>  <DSSTox_FileID>
274_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H26O3
>  <STRUCTURE_MolecularWeight>
374.4721
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3-(4'-hydroxy-3'-adamantylbiphenyl-4-yl)acrylic acid (ST1926)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-[4'-hydroxy-3'-(tricyclo[3.3.1.13,7]dec-1-yl)biphenyl-4-yl]prop-2-enoic acid
>  <STRUCTURE_SMILES>
O=C(O)/C=C/C2=CC=C(C=C2)C1=CC(C3(C5)CC(CC5C4)CC4C3)=C(O)C=C1
>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C/C2=CC=C(C=C2)C1=CC(C3(C5)CC(CC5C4)CC4C3)=C(O)C=C1
>  <STRUCTURE_InChI>
InChI=1/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)/b8-3+/f/h27H
>  <STRUCTURE_InChIKey>
QAWBIEIZDDIEMW-XZIJFYIWDE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-361
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-361
$$$$
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1290   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -3.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -1.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -1.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54592
>  <DSSTox_CID>
19577
>  <DSSTox_Generic_SID>
39577
>  <DSSTox_FileID>
275_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7NO2
>  <STRUCTURE_MolecularWeight>
101.1039
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1-Aminocyclopropane-1-carboxylic acid  (ACC)
>  <TestSubstance_CASRN>
22059-21-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-aminocyclopropanecarboxylic acid
>  <STRUCTURE_SMILES>
O=C(O)C1(N)CC1
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1(N)CC1
>  <STRUCTURE_InChI>
InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H
>  <STRUCTURE_InChIKey>
PAJPWUMXBYXFCZ-BRMMOCHJCR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-362
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-362
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 As  0  0  0  0  0 15  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54593
>  <DSSTox_CID>
3886
>  <DSSTox_Generic_SID>
23886
>  <DSSTox_FileID>
276_ARYEXP_v1a
>  <STRUCTURE_Formula>
As
>  <STRUCTURE_MolecularWeight>
74.9216
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Arsenic
>  <TestSubstance_CASRN>
7440-38-2
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
arsenic
>  <STRUCTURE_SMILES>
[As]
>  <STRUCTURE_InChI>
InChI=1/As
>  <STRUCTURE_InChIKey>
RQNWIZPPADIBDY-UHFFFAOYAR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-371;E-GEOD-7967
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-371;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7967
$$$$
 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>
54594
>  <DSSTox_CID>
220
>  <DSSTox_Generic_SID>
20220
>  <DSSTox_FileID>
277_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H14O2
>  <STRUCTURE_MolecularWeight>
166.217
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
t-Butylhydroquinone (tBHQ)
>  <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>
E-MEXP-371;E-GEOD-759;E-GEOD-768
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-371;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-759;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-768
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54595
>  <DSSTox_Generic_SID>
40589
>  <DSSTox_FileID>
278_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Platelet-Derived Growth Factor-AA (PDGF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-391;E-TABM-39;E-GEOD-6526;E-GEOD-1923
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-391;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-39;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6526;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1923
$$$$
 26 25  0  0  1  0  0  0  0  0999 V2000
    2.3168   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -4.3153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6336   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -1.3366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9376   -2.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7920   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -5.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296   -1.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  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
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  6  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54596
>  <DSSTox_CID>
20535
>  <DSSTox_Generic_SID>
40535
>  <DSSTox_FileID>
279_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H34O5
>  <STRUCTURE_MolecularWeight>
366.4917
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lipoxin A4 (LXA4)
>  <TestSubstance_CASRN>
89663-65-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyhenicosa-7,9,11,13-tetraenoic acid
>  <STRUCTURE_SMILES>
O[C@@H](CCCCCC)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(O)=O
>  <STRUCTURE_Parent_SMILES>
O[C@@H](CCCCCC)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(O)=O
>  <STRUCTURE_InChI>
InChI=1/C21H34O5/c1-2-3-4-9-13-18(22)14-10-7-5-6-8-11-15-19(23)20(24)16-12-17-21(25)26/h5-8,10-11,14-15,18-20,22-24H,2-4,9,12-13,16-17H2,1H3,(H,25,26)/b7-5-,8-6+,14-10+,15-11+/t18-,19-,20-/m0/s1/f/h25H
>  <STRUCTURE_InChIKey>
IHFUMABLQJIAJX-BDOAVAHQDP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-391
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-391
$$$$
 31 33  0  0  0  0  0  0  0  0999 V2000
    3.4515   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -6.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   -4.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -6.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -4.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -6.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095   -6.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -0.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3707   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -6.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6771   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8222   -6.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835   -5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1286   -6.6450    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 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54597
>  <DSSTox_CID>
20396
>  <DSSTox_Generic_SID>
40396
>  <DSSTox_FileID>
280_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H32ClN7O2
>  <STRUCTURE_MolecularWeight>
449.9775
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
5-[4-(3-chloro-4-methoxy-phenylamine)-6-(methyl-piperidin-4-yl-amino)-1,3-,5-triazin-2-ylamino]-pentan-1-ol (novel triazine compound 109)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
5-({4-[(3-chloro-4-methoxyphenyl)amino]-6-[methyl(piperidin-4-yl)amino]-1,3,5-triazin-2-yl}amino)pentan-1-ol
>  <STRUCTURE_SMILES>
ClC1=CC(NC2=NC(N(C)C3CCNCC3)=NC(NCCCCCO)=N2)=CC=C1OC
>  <STRUCTURE_Parent_SMILES>
ClC1=CC(NC2=NC(N(C)C3CCNCC3)=NC(NCCCCCO)=N2)=CC=C1OC
>  <STRUCTURE_InChI>
InChI=1/C21H32ClN7O2/c1-29(16-8-11-23-12-9-16)21-27-19(24-10-4-3-5-13-30)26-20(28-21)25-15-6-7-18(31-2)17(22)14-15/h6-7,14,16,23,30H,3-5,8-13H2,1-2H3,(H2,24,25,26,27,28)/f/h24-25H
>  <STRUCTURE_InChIKey>
NCQOOLFAJNLLSZ-XBXBPLPCCS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-401
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-401
$$$$
 43 45  0  0  0  0  0  0  0  0999 V2000
    9.2152   -8.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3520   -6.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -6.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152   -5.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -8.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -8.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -9.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -8.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977  -10.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -8.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5129   -8.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -7.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107   -8.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9716   -7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1326   -8.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2694   -7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -8.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5913   -7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281   -8.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8891   -7.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0259   -8.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0500   -9.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1868   -7.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8891  -10.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5663  -11.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2360   -9.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7523  -11.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -4.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DSSTox_RID>
54598
>  <DSSTox_CID>
20633
>  <DSSTox_Generic_SID>
40633
>  <DSSTox_FileID>
281_ARYEXP_v1a
>  <STRUCTURE_Formula>
C30H43N7O6
>  <STRUCTURE_MolecularWeight>
597.7057
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Triazine Control Compound 401
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
tert-butyl (2-{2-[2-({4,6-bis[(3-methoxybenzyl)amino]-1,3,5-triazin-2-yl}amino)ethoxy]ethoxy}ethyl)carbamate
>  <STRUCTURE_SMILES>
O=C(OC(C)(C)C)NCCOCCOCCNC1=NC(NCC3=CC=CC(OC)=C3)=NC(NCC2=CC=CC(OC)=C2)=N1
>  <STRUCTURE_Parent_SMILES>
O=C(OC(C)(C)C)NCCOCCOCCNC1=NC(NCC3=CC=CC(OC)=C3)=NC(NCC2=CC=CC(OC)=C2)=N1
>  <STRUCTURE_InChI>
InChI=1/C30H43N7O6/c1-30(2,3)43-29(38)32-13-15-42-17-16-41-14-12-31-26-35-27(33-20-22-8-6-10-24(18-22)39-4)37-28(36-26)34-21-23-9-7-11-25(19-23)40-5/h6-11,18-19H,12-17,20-21H2,1-5H3,(H,32,38)(H3,31,33,34,35,36,37)/f/h31-34H
>  <STRUCTURE_InChIKey>
BPEBEPFFRJKNHL-UFPRBIJHCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-401
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-401
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    8.0529   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010   -5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54599
>  <DSSTox_CID>
17680
>  <DSSTox_Generic_SID>
37680
>  <DSSTox_FileID>
282_ARYEXP_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>
E-MEXP-462;E-MEXP-463;E-TABM-86
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-462;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-463;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-86
$$$$
 30 32  0  0  1  0  0  0  0  0999 V2000
    4.5840   -2.6277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5840   -3.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2920   -7.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -2.2225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2920   -6.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -5.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -4.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -8.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -7.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -0.9376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4380   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -9.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2920  -10.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -3.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -2.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.5840   -5.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -1.2849    0.0000 H   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 15  1  0  0  0  0
  1 28  1  1  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  6  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  6  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54600
>  <DSSTox_CID>
6294
>  <DSSTox_Generic_SID>
26294
>  <DSSTox_FileID>
283_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H44O
>  <STRUCTURE_MolecularWeight>
384.6377
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Vitamin D3
>  <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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-506
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-506
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54601
>  <DSSTox_Generic_SID>
40433
>  <DSSTox_FileID>
284_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
C85 tumor cell conditioned media
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-532
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-532
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54602
>  <DSSTox_Generic_SID>
40565
>  <DSSTox_FileID>
285_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Normal C85 cell Growth Media
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-532
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-532
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54603
>  <DSSTox_Generic_SID>
40566
>  <DSSTox_FileID>
286_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Normal Growth Media (bone marrow)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-532
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-532
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54604
>  <DSSTox_Generic_SID>
40601
>  <DSSTox_FileID>
287_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Rat Bone Marrow Conditioned media
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-532
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-532
$$$$
  5  3  0  0  0  0  0  0  0  0999 V2000
    1.3252   -1.1339    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9831   -2.3004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.1479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54605
>  <DSSTox_CID>
9668
>  <DSSTox_Generic_SID>
29668
>  <DSSTox_FileID>
288_ARYEXP_v1a
>  <STRUCTURE_Formula>
H4N2O3
>  <STRUCTURE_MolecularWeight>
80.0434
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ammonium Nitrate (NH4NO3)
>  <TestSubstance_CASRN>
6484-52-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
ammonium nitrate
>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O.[NH4+]
>  <STRUCTURE_InChI>
InChI=1/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1/fNO3.H4N/h;1H/qm;+1
>  <STRUCTURE_InChIKey>
DVARTQFDIMZBAA-FPJXXKFZCS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-573;E-MEXP-729
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-573;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-729
$$$$
 25 27  0  0  1  0  0  0  0  0999 V2000
    4.6072   -2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -2.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7694   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -3.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -3.9950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6072   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766   -2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766   -3.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -5.3232    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  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54606
>  <DSSTox_CID>
1327
>  <DSSTox_Generic_SID>
21327
>  <DSSTox_FileID>
289_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H30O2
>  <STRUCTURE_MolecularWeight>
314.4617
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1-trans-delta-9-Tetrahydrocannabinol (THC)
>  <TestSubstance_CASRN>
26514
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
>  <STRUCTURE_SMILES>
OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2
>  <STRUCTURE_Parent_SMILES>
OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2
>  <STRUCTURE_InChI>
InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
>  <STRUCTURE_InChIKey>
CYQFCXCEBYINGO-IAGOWNOFBK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-576
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-576
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54607
>  <DSSTox_CID>
597
>  <DSSTox_Generic_SID>
27862
>  <DSSTox_FileID>
290_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6O2
>  <STRUCTURE_MolecularWeight>
62.0678
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
Polyethylene Glycol (PEG)
>  <TestSubstance_CASRN>
25322-68-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_ChemicalName_IUPAC>
ethylene glycol
>  <STRUCTURE_SMILES>
C(CO)O
>  <STRUCTURE_Parent_SMILES>
C(CO)O
>  <STRUCTURE_InChI>
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2
>  <STRUCTURE_InChIKey>
LYCAIKOWRPUZTN-UHFFFAOYAD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-664
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-664
$$$$
  7  5  0  0  0  0  0  0  0  0999 V2000
    3.4545   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.9996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.1293    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54608
>  <DSSTox_CID>
17672
>  <DSSTox_Generic_SID>
37672
>  <DSSTox_FileID>
291_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7NaO2
>  <STRUCTURE_MolecularWeight>
110.0869
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Butyrate
>  <TestSubstance_CASRN>
156-54-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [107-92-6 ]
>  <STRUCTURE_ChemicalName_IUPAC>
sodium butyrate
>  <STRUCTURE_SMILES>
O=C(CCC)[O-].[Na+]
>  <STRUCTURE_Parent_SMILES>
O=C(CCC)O
>  <STRUCTURE_InChI>
InChI=1/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/fC4H7O2.Na/q-1;m
>  <STRUCTURE_InChIKey>
MFBOGIVSZKQAPD-LEABBCRSCN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-693;E-GEOD-4410
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-693;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4410
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    0.9333    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.8665    0.0336    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0075    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54609
>  <DSSTox_CID>
20449
>  <DSSTox_Generic_SID>
40449
>  <DSSTox_FileID>
292_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cl2Cu
>  <STRUCTURE_MolecularWeight>
134.452
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Copper Chloride
>  <TestSubstance_CASRN>
7447-39-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
copper(2+) dichloride
>  <STRUCTURE_SMILES>
[Cu+2].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m
>  <STRUCTURE_InChIKey>
ORTQZVOHEJQUHG-KPGHBSTOCA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-745
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-745
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54610
>  <DSSTox_CID>
3985
>  <DSSTox_Generic_SID>
23985
>  <DSSTox_FileID>
293_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cu
>  <STRUCTURE_MolecularWeight>
63.546
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Copper
>  <TestSubstance_CASRN>
7440-50-8
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
copper
>  <STRUCTURE_SMILES>
[Cu]
>  <STRUCTURE_InChI>
InChI=1/Cu
>  <STRUCTURE_InChIKey>
RYGMFSIKBFXOCR-UHFFFAOYAN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-753
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-753
$$$$
 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>
54611
>  <DSSTox_CID>
17657
>  <DSSTox_Generic_SID>
37657
>  <DSSTox_FileID>
294_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H5FeO7
>  <STRUCTURE_MolecularWeight>
244.9447
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Iron 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>
E-MEXP-799
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-799
$$$$
 92 98  0  0  1  0  0  0  0  0999 V2000
   11.5534  -11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534  -12.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827  -10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5031  -10.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5031  -13.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827  -13.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   -9.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6330  -11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -12.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6330  -12.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827  -14.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6330   -9.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534   -9.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623  -10.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235  -10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235  -13.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623  -13.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   -9.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942  -11.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942  -12.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235  -14.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -9.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -9.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6330   -7.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5407   -7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7043   -7.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5407   -2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694   -7.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7043   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8177   -7.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8470   -7.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8470   -5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5280   -1.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5280   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6706   -2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9603   -1.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6706   -3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3384   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   -2.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5358   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9139   -1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9559   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9183   -4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769   -4.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0062   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   -5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9183   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   -7.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769   -7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9183   -7.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9183   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9266   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8470   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -7.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4865   -7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229   -7.1631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4865   -2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578   -7.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -7.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -7.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -1.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4992   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -1.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4704   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -4.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -7.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -7.7723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1089   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -9.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -9.5788    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 25 13  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 59 23  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 45  1  6  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  6  0  0  0
 61 65  1  0  0  0  0
 62 68  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 89  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 69 77  1  0  0  0  0
 69 78  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 71 73  1  0  0  0  0
 71 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 79  1  1  0  0  0
 74 80  1  0  0  0  0
 75 76  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 83 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  6  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
M  END
>  <DSSTox_RID>
54612
>  <DSSTox_CID>
31
>  <DSSTox_Generic_SID>
20031
>  <DSSTox_FileID>
295_ARYEXP_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>
E-MEXP-894;E-ATMX-21;E-GEOD-6400;E-GEOD-5324;E-GEOD-2238;E-GEOD-6728
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-894;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-21;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6400;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5324;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2238;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6728
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54613
>  <DSSTox_Generic_SID>
40592
>  <DSSTox_FileID>
296_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Polyphenol
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
4.4% (w/w) anthocyanins, 0.8% flavonols, 2.0% phenolic acids, 1.4% catechin, 1.0% epicatechin and 28.0% proanthocyanidin units, consisting of 18.0% epigallocatechin, 13.2% catechin, 65.0% epicatechin and 3.8% epicatechin gallate
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-934
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-934
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    1.3304   -5.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -4.6075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3304   -3.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.3037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3304   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -3.4556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3216   -3.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -4.6075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9912   -5.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <DSSTox_RID>
54614
>  <DSSTox_CID>
2910
>  <DSSTox_Generic_SID>
22910
>  <DSSTox_FileID>
297_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12O6
>  <STRUCTURE_MolecularWeight>
180.1559
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
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>
Treatment
>  <Experiment_Accession>
E-MEXP-941;E-GEOD-1938;E-MEXP-475;E-NASC-78;E-GEOD-2557;E-TABM-141;E-GEOD-3821
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-941;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1938;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-475;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-78;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2557;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-141;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3821
$$$$
 10  9  0  0  1  0  0  0  0  0999 V2000
    5.7807   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -1.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -3.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54615
>  <DSSTox_CID>
3100
>  <DSSTox_Generic_SID>
23100
>  <DSSTox_FileID>
298_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H10N2O3
>  <STRUCTURE_MolecularWeight>
146.1445
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Glutamine
>  <TestSubstance_CASRN>
56-85-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
L-glutamine
>  <STRUCTURE_SMILES>
NC(=O)CCC(N)C(O)=O
>  <STRUCTURE_Parent_SMILES>
NC(=O)CCC(N)C(O)=O
>  <STRUCTURE_InChI>
InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2
>  <STRUCTURE_InChIKey>
ZDXPYRJPNDTMRX-ISQTXBHGDW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-941
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-941
$$$$
 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>
54616
>  <DSSTox_CID>
17128
>  <DSSTox_Generic_SID>
37128
>  <DSSTox_FileID>
299_ARYEXP_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>
E-MEXP-948;E-GEOD-8030
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-948;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8030
$$$$
 17 19  0  0  0  0  0  0  0  0999 V2000
    5.7692   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -2.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -4.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -4.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -3.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54617
>  <DSSTox_CID>
17628
>  <DSSTox_Generic_SID>
37628
>  <DSSTox_FileID>
300_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H12N4
>  <STRUCTURE_MolecularWeight>
224.2612
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-Amino-1methyl-6-phenylimidazo [4,5-b]pyridine (PhIP)
>  <TestSubstance_CASRN>
105650-23-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
>  <STRUCTURE_SMILES>
NC2=NC(N=C3)=C(N2C)C=C3C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
NC2=NC(N=C3)=C(N2C)C=C3C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/f/h14H2
>  <STRUCTURE_InChIKey>
UQVKZNNCIHJZLS-YGPBECBDCF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MIMR-102
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-102
$$$$
 20 24  0  0  0  0  0  0  0  0999 V2000
    4.6494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    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 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54618
>  <DSSTox_CID>
139
>  <DSSTox_Generic_SID>
20139
>  <DSSTox_FileID>
301_ARYEXP_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>
E-MIMR-102;E-MEXP-1054
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-102;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1054
$$$$
 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
    7.3415   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    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  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
54619
>  <DSSTox_CID>
17645
>  <DSSTox_Generic_SID>
37645
>  <DSSTox_FileID>
302_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H12N2
>  <STRUCTURE_MolecularWeight>
232.2799
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Cryptolepine (CLP)
>  <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>
Treatment
>  <Experiment_Accession>
E-MIMR-102
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-102
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    0.9331    0.0392    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
    1.8663    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0467    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54620
>  <DSSTox_CID>
20616
>  <DSSTox_Generic_SID>
40616
>  <DSSTox_FileID>
303_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cl2Sr
>  <STRUCTURE_MolecularWeight>
158.526
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Strontium Chloride (Sr2+)
>  <TestSubstance_CASRN>
10476-85-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
strontium dichloride
>  <STRUCTURE_SMILES>
[Sr+2].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/2ClH.Sr/h2*1H;/q;;+2/p-2/f2Cl.Sr/h2*1h;/q2*-1;m
>  <STRUCTURE_InChIKey>
AHBGXTDRMVNFER-GSCHLNCOCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MNIA-85
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MNIA-85
$$$$
 23 24  0  0  1  0  0  0  0  0999 V2000
    5.7501   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5128   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -3.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -1.9885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0678   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -1.3299    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -5.3194    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9896    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -3.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654   -1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3299    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  5  1  0  0  0  0
  2 10  2  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  1  0  0  0
 12 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54621
>  <DSSTox_CID>
3216
>  <DSSTox_Generic_SID>
23216
>  <DSSTox_FileID>
304_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H12I3NO4
>  <STRUCTURE_MolecularWeight>
650.9735
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Triiodothyronine
>  <TestSubstance_CASRN>
1823692
>  <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>
E-MNIA-94;E-SMDB-22;E-MEXP-1077
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MNIA-94;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-22;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1077
$$$$
 23 24  0  0  1  0  0  0  0  0999 V2000
    4.6638   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -1.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54622
>  <DSSTox_CID>
1460
>  <DSSTox_Generic_SID>
21460
>  <DSSTox_FileID>
305_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H22O5
>  <STRUCTURE_MolecularWeight>
318.3643
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Zearalenone (mycotoxin)
>  <TestSubstance_CASRN>
17924-92-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
>  <STRUCTURE_SMILES>
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O
>  <STRUCTURE_Parent_SMILES>
OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O
>  <STRUCTURE_InChI>
InChI=1/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
>  <STRUCTURE_InChIKey>
MBMQEIFVQACCCH-QBODLPLBBS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-52
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-52
$$$$
 13 13  0  0  1  0  0  0  0  0999 V2000
    4.6063   -1.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6063   -3.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4547   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3031   -1.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -3.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7579   -1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    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
  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  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
54623
>  <DSSTox_CID>
20569
>  <DSSTox_Generic_SID>
40569
>  <DSSTox_FileID>
306_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H10O7
>  <STRUCTURE_MolecularWeight>
194.1394
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
oligogalacturonide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
1->4 galacturonic acid polymer; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
beta-D-galactopyranuronic acid
>  <STRUCTURE_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]([C@](O)=O)O1
>  <STRUCTURE_Parent_SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]([C@](O)=O)O1
>  <STRUCTURE_InChI>
InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1/f/h10H
>  <STRUCTURE_InChIKey>
AEMOLEFTQBMNLQ-SOKNTKPSDP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-76
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-76
$$$$
 57 60  0  0  1  0  0  0  0  0999 V2000
    4.5350   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.9861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.6620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2840   -1.9861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -2.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -4.6177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5350   -4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -6.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -3.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1031   -4.6177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9776   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -7.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -8.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -7.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1874   -8.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -6.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -6.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -7.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874  -10.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -9.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799  -10.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874  -11.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3460  -12.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619  -12.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3460  -13.9194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0619  -13.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874  -14.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1874  -15.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034  -11.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714  -14.5814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4714  -15.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135  -13.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135  -16.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135  -12.5953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4714  -11.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555  -11.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555  -10.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460  -16.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   -5.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -6.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451   -7.8948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3871   -5.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467  -11.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2189   -8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -8.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291   -7.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291   -6.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135   -9.9637    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 10  1  1  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  6  0  0  0
 18 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  1  0  0  0
 33 31  1  6  0  0  0
 32 34  1  0  0  0  0
 32 37  1  1  0  0  0
 33 35  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 46  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 53  2  0  0  0  0
 45 57  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
>  <DSSTox_RID>
54624
>  <DSSTox_CID>
17658
>  <DSSTox_Generic_SID>
37658
>  <DSSTox_FileID>
307_ARYEXP_v1a
>  <STRUCTURE_Formula>
C44H69NO12
>  <STRUCTURE_MolecularWeight>
804.0182
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fujimycin (FK506)
>  <TestSubstance_CASRN>
104987-11-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4R,5R,8R,9Z,12R,14S,15R,16S,18R,19R,26aS)-8-allyl-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylvinyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
>  <STRUCTURE_SMILES>
O[C@@H]1CC[C@@H](/C=C(C)/[C@H]([C@H](C)[C@H](O)CC4=O)O[C@@]([C@H]2N(C(C([C@]3(O)O[C@H]([C@H](C[C@@H](C\C(C)=C/[C@H]4CC=C)C)OC)[C@@H](OC)C[C@H]3C)=O)=O)CCCC2)=O)C[C@H]1OC
>  <STRUCTURE_Parent_SMILES>
O[C@@H]1CC[C@@H](/C=C(C)/[C@H]([C@H](C)[C@H](O)CC4=O)O[C@@]([C@H]2N(C(C([C@]3(O)O[C@H]([C@H](C[C@@H](C\C(C)=C/[C@H]4CC=C)C)OC)[C@@H](OC)C[C@H]3C)=O)=O)CCCC2)=O)C[C@H]1OC
>  <STRUCTURE_InChI>
InChI=1/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28-,29-,30+,31-,32+,33-,34-,36-,37+,38+,39-,40-,44-/m1/s1
>  <STRUCTURE_InChIKey>
QJJXYPPXXYFBGM-WBUKZZBDBC
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-SMDB-13;E-SMDB-8;E-SMDB-9;E-SMDB-14
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-13;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-9;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-14
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54625
>  <DSSTox_CID>
17638
>  <DSSTox_Generic_SID>
37638
>  <DSSTox_FileID>
308_ARYEXP_v1a
>  <STRUCTURE_Formula>
Ca
>  <STRUCTURE_MolecularWeight>
40.0769
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ca2+
>  <TestSubstance_CASRN>
14127-61-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
calcium
>  <STRUCTURE_SMILES>
[Ca+2]
>  <STRUCTURE_InChI>
InChI=1/Ca/q+2
>  <STRUCTURE_InChIKey>
BHPQYMZQTOCNFJ-UHFFFAOYAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-1427;E-SMDB-15;E-SMDB-5
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1427;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-15;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-5
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54626
>  <DSSTox_CID>
17671
>  <DSSTox_Generic_SID>
37671
>  <DSSTox_FileID>
309_ARYEXP_v1a
>  <STRUCTURE_Formula>
Na
>  <STRUCTURE_MolecularWeight>
22.9892
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Na+
>  <TestSubstance_CASRN>
17341-25-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
cation
>  <STRUCTURE_ChemicalName_IUPAC>
sodium
>  <STRUCTURE_SMILES>
[Na+]
>  <STRUCTURE_InChI>
InChI=1/Na/q+1
>  <STRUCTURE_InChIKey>
FKNQFGJONOIPTF-UHFFFAOYAZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-1427;E-SMDB-15;E-SMDB-5
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-1427;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-15;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-5
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54627
>  <DSSTox_Generic_SID>
37664
>  <DSSTox_FileID>
310_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Insulin
>  <TestSubstance_CASRN>
2594965
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-2315;E-SMDB-5;E-GEOD-1123;E-GEOD-8531
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2315;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8531
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54628
>  <DSSTox_Generic_SID>
37666
>  <DSSTox_FileID>
311_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
L-Asparaginase
>  <TestSubstance_CASRN>
9015-68-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-2821;E-SMDB-2821;E-SMDB-2978
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-26;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2821;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2978
$$$$
 25 28  0  0  1  0  0  0  0  0999 V2000
    6.9859   -1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9859   -3.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8145   -3.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6644   -3.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5036   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -1.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5036   -5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0305   -2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -4.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -4.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -2.3961    0.0000 H   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
  1 21  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  6  0  0  0
  3 12  1  0  0  0  0
  3 25  1  1  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  6  0  0  0
  6 16  1  0  0  0  0
  6 19  1  1  0  0  0
  7 17  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  3  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54629
>  <DSSTox_CID>
576
>  <DSSTox_Generic_SID>
20576
>  <DSSTox_FileID>
312_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H24O2
>  <STRUCTURE_MolecularWeight>
296.4034
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
17-alpha-ethynyl estradiol
>  <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>
E-SMDB-2701;E-TOXM-20;E-MEXP-1149;E-MEXP-999;E-TABM-105;E-TABM-12;E-GEOD-280
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2701;http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-20;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1149;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-999;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-105;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-280
$$$$
 24 27  0  0  1  0  0  0  0  0999 V2000
    6.8865   -1.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8865   -2.9972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7358   -3.6573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7358   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -5.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -3.6573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5850   -2.9972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5850   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -5.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -1.2667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5546    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358   -2.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -4.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489   -4.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -2.2033    0.0000 C   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  2  0  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  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
>  <DSSTox_RID>
54630
>  <DSSTox_CID>
2371
>  <DSSTox_Generic_SID>
22371
>  <DSSTox_FileID>
313_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-SMDB-2701;E-GEOD-2225;E-GEOD-5106
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2701;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2225;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5106
$$$$
 33 37  0  0  0  0  0  0  0  0999 V2000
   13.9710   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6363   -5.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9669   -5.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6363   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9669   -3.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9710   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6446   -3.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487   -2.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -2.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -3.4595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6612   -3.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -5.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -5.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -4.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6446   -1.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405    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  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  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
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54631
>  <DSSTox_CID>
2964
>  <DSSTox_Generic_SID>
22964
>  <DSSTox_FileID>
314_ARYEXP_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>
E-SMDB-2934;E-SMDB-2935
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2934;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-2935
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3292   -1.1518    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
54632
>  <DSSTox_CID>
20550
>  <DSSTox_Generic_SID>
40550
>  <DSSTox_FileID>
315_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH4O2Se
>  <STRUCTURE_MolecularWeight>
127.0013
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methylselenic acid
>  <TestSubstance_CASRN>
28274-57-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
methaneseleninic acid
>  <STRUCTURE_SMILES>
O[Se](C)=O
>  <STRUCTURE_InChI>
InChI=1/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/f/h2H
>  <STRUCTURE_InChIKey>
UEQANLFPOFICBH-QEZKKOIZCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-3938
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3938
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1607   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.9865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -2.6507    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54633
>  <DSSTox_CID>
20609
>  <DSSTox_Generic_SID>
40609
>  <DSSTox_FileID>
316_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H11NO2Se
>  <STRUCTURE_MolecularWeight>
196.1063
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Selenomethionine
>  <TestSubstance_CASRN>
1464-42-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-4-(methylselanyl)butanoic acid
>  <STRUCTURE_SMILES>
O=C(O)C(CC[Se]C)N
>  <STRUCTURE_InChI>
InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
>  <STRUCTURE_InChIKey>
RJFAYQIBOAGBLC-QDQILVOLCL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-3938
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3938
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1601   -1.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6642    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54634
>  <DSSTox_CID>
9674
>  <DSSTox_Generic_SID>
29674
>  <DSSTox_FileID>
317_ARYEXP_v1a
>  <STRUCTURE_Formula>
AlCl3
>  <STRUCTURE_MolecularWeight>
133.3405
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Aluminium Chloride (AlCl3)
>  <TestSubstance_CASRN>
7446-70-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
aluminum trichloride
>  <STRUCTURE_SMILES>
Cl[Al](Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/Al.3ClH/h;3*1H/q+3;;;/p-3/fAl.3Cl/h;3*1h/qm;3*-1
>  <STRUCTURE_InChIKey>
VSCWAEJMTAWNJL-GZMOREBICG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-4017;E-MEXP-1071;E-MEXP-729
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-4017;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1071;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-729
$$$$
 29 32  0  0  1  0  0  0  0  0999 V2000
    6.9411   -2.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969   -4.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2261   -2.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8035   -4.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9411   -3.8023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6555   -3.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4969   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -2.4647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3277   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -6.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -6.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5327   -0.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -3.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -5.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -5.1294    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  8  1  0  0  0  0
  1 22  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  1  0  0  0
  3 12  1  1  0  0  0
  3 13  1  0  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  1  0  0  0
  5 14  1  0  0  0  0
  5 29  1  6  0  0  0
  6  9  1  0  0  0  0
  6 28  1  6  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  1  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54635
>  <DSSTox_CID>
1184
>  <DSSTox_Generic_SID>
21184
>  <DSSTox_FileID>
318_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H28O5
>  <STRUCTURE_MolecularWeight>
360.444
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Prednisolone
>  <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_Treatment
>  <Experiment_Accession>
E-TABM-104
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-104
$$$$
 33 35  0  0  1  0  0  0  0  0999 V2000
   14.9725   -5.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197   -5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -7.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197   -7.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -9.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -5.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -3.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -1.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -3.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -5.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -5.9890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4587   -5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -7.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -7.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -7.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54636
>  <DSSTox_CID>
822
>  <DSSTox_Generic_SID>
20822
>  <DSSTox_FileID>
319_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-TABM-104;E-GEOD-412;E-MEXP-1671;E-GEOD-11582;E-GEOD-9412;E-GEOD-10255
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-104;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-412;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9412;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10255
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54637
>  <DSSTox_Generic_SID>
40504
>  <DSSTox_FileID>
320_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Infliximab
>  <TestSubstance_CASRN>
170277-31-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-TABM-104
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-104
$$$$
 15 17  0  0  0  0  0  0  0  0999 V2000
    3.4645   -1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -3.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54638
>  <DSSTox_CID>
17272
>  <DSSTox_Generic_SID>
37272
>  <DSSTox_FileID>
321_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H14N2
>  <STRUCTURE_MolecularWeight>
198.2637
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Tacrine
>  <TestSubstance_CASRN>
321-64-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,2,3,4-tetrahydroacridin-9-amine
>  <STRUCTURE_SMILES>
NC1=C(CCCC3)C3=NC2=C1C=CC=C2
>  <STRUCTURE_Parent_SMILES>
NC1=C(CCCC3)C3=NC2=C1C=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/f/h14H2
>  <STRUCTURE_InChIKey>
YLJREFDVOIBQDA-YGPBECBDCL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-129;E-GEOD-857
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-129;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-857
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54639
>  <DSSTox_CID>
1098
>  <DSSTox_Generic_SID>
21098
>  <DSSTox_FileID>
322_ARYEXP_v1a
>  <STRUCTURE_Formula>
O3
>  <STRUCTURE_MolecularWeight>
47.9982
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ozone
>  <TestSubstance_CASRN>
10028-15-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
trioxid-2-en-2-ium-1-ide
>  <STRUCTURE_SMILES>
O=[O+1][O-1]
>  <STRUCTURE_InChI>
InChI=1/O3/c1-3-2
>  <STRUCTURE_InChIKey>
CBENFWSGALASAD-UHFFFAOYAY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-137;E-GEOD-11157
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-137;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11157
$$$$
 20 20  0  0  0  0  0  0  0  0999 V2000
    8.6524   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -5.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -8.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -5.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -3.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -4.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54640
>  <DSSTox_CID>
1781
>  <DSSTox_Generic_SID>
21781
>  <DSSTox_FileID>
323_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H22O4
>  <STRUCTURE_MolecularWeight>
278.3435
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dibutylphthalate (DBP)
>  <TestSubstance_CASRN>
84-74-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dibutyl phthalate
>  <STRUCTURE_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC
>  <STRUCTURE_Parent_SMILES>
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC
>  <STRUCTURE_InChI>
InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
>  <STRUCTURE_InChIKey>
DOIRQSBPFJWKBE-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-200;E-TABM-201
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-200;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-201
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
54641
>  <DSSTox_CID>
932
>  <DSSTox_Generic_SID>
20932
>  <DSSTox_FileID>
324_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H5NO2
>  <STRUCTURE_MolecularWeight>
123.1094
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nicotinic Acid
>  <TestSubstance_CASRN>
59-67-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
pyridine-3-carboxylic acid
>  <STRUCTURE_SMILES>
OC(=O)C1=CC=CN=C1
>  <STRUCTURE_Parent_SMILES>
OC(=O)C1=CC=CN=C1
>  <STRUCTURE_InChI>
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H
>  <STRUCTURE_InChIKey>
PVNIIMVLHYAWGP-FZOZFQFYCF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-27;E-TABM-28;E-TABM-29
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-27;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-28;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-29
$$$$
 18 16  0  0  0  0  0  0  0  0999 V2000
    1.3330   -2.1661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.8483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3330   -3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1479   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.0000    0.0000 Na  0  3  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  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
M  END
>  <DSSTox_RID>
54642
>  <DSSTox_CID>
6031
>  <DSSTox_Generic_SID>
26031
>  <DSSTox_FileID>
325_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H25NaO4S
>  <STRUCTURE_MolecularWeight>
288.3793
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Dodecyl Sulfonate (SDS)
>  <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>
E-TABM-313
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-313
$$$$
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.9916   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -2.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -2.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -3.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -1.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4414    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  8  2  0  0  0  0
  2  3  1  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54643
>  <DSSTox_CID>
20456
>  <DSSTox_Generic_SID>
40456
>  <DSSTox_FileID>
326_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12N4O2
>  <STRUCTURE_MolecularWeight>
172.1851
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Diamide
>  <TestSubstance_CASRN>
10465-78-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide
>  <STRUCTURE_SMILES>
O=C(N(C)C)N=NC(N(C)C)=O
>  <STRUCTURE_Parent_SMILES>
O=C(N(C)C)N=NC(N(C)C)=O
>  <STRUCTURE_InChI>
InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3
>  <STRUCTURE_InChIKey>
VLSDXINSOMDCBK-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-316
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-316
$$$$
 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>
54644
>  <DSSTox_CID>
5780
>  <DSSTox_Generic_SID>
25780
>  <DSSTox_FileID>
327_ARYEXP_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
>  <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>
E-TOXM-1
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-1
$$$$
 34 37  0  0  1  0  0  0  0  0999 V2000
   10.1151   -4.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -6.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8120   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   -4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -2.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152   -8.0895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2959   -8.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9021   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055   -6.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -9.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.7993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4831  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -4.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -2.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -0.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994  -11.1215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5540  -11.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893   -9.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963  -11.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994  -12.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933  -12.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -6.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384  -10.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963  -12.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933  -11.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096  -12.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -7.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  6  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  1  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 20 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54645
>  <DSSTox_CID>
16788
>  <DSSTox_Generic_SID>
36788
>  <DSSTox_FileID>
328_ARYEXP_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>
E-TOXM-12;E-GEOD-6930
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-12;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6930
$$$$
 16 18  0  0  0  0  0  0  0  0999 V2000
    4.3802   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875   -1.1814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7335   -1.1814    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2  5  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  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
54646
>  <DSSTox_CID>
971
>  <DSSTox_Generic_SID>
20971
>  <DSSTox_FileID>
329_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H9NO2
>  <STRUCTURE_MolecularWeight>
211.2161
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-Nitrofluorene
>  <TestSubstance_CASRN>
607-57-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-nitro-9H-fluorene
>  <STRUCTURE_SMILES>
[O-][N+](=O)c1ccc2c3ccccc3Cc2c1
>  <STRUCTURE_Parent_SMILES>
[O-][N+](=O)c1ccc2c3ccccc3Cc2c1
>  <STRUCTURE_InChI>
InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
>  <STRUCTURE_InChIKey>
XFOHWECQTFIEIX-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-16
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-16
$$$$
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.4524   -3.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3675   -2.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
54647
>  <DSSTox_CID>
881
>  <DSSTox_Generic_SID>
20881
>  <DSSTox_FileID>
330_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H13N3O2
>  <STRUCTURE_MolecularWeight>
207.2291
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
>  <TestSubstance_CASRN>
64091-91-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-[methyl(nitroso)amino]-1-pyridin-3-ylbutan-1-one
>  <STRUCTURE_SMILES>
O=C(C1=CC=CN=C1)CCCN(N=O)C
>  <STRUCTURE_Parent_SMILES>
O=C(C1=CC=CN=C1)CCCN(N=O)C
>  <STRUCTURE_InChI>
InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
>  <STRUCTURE_InChIKey>
FLAQQSHRLBFIEZ-UHFFFAOYAR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-16
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-16
$$$$
 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
    4.4723   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0181   -4.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -2.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.9195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -6.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716   -3.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -5.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 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>
54648
>  <DSSTox_CID>
36
>  <DSSTox_Generic_SID>
20036
>  <DSSTox_FileID>
331_ARYEXP_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>
E-TOXM-16
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-16
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
54649
>  <DSSTox_CID>
1029
>  <DSSTox_Generic_SID>
21029
>  <DSSTox_FileID>
332_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6N2O
>  <STRUCTURE_MolecularWeight>
74.0818
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dimethylnitrosamine (DMN)
>  <TestSubstance_CASRN>
62-75-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-N-nitrosomethanamine
>  <STRUCTURE_SMILES>
CN(N=O)C
>  <STRUCTURE_Parent_SMILES>
CN(N=O)C
>  <STRUCTURE_InChI>
InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3
>  <STRUCTURE_InChIKey>
UMFJAHHVKNCGLG-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-16;E-GEOD-5509;E-GEOD-6907;E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-16;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
 24 25  0  0  0  0  0  0  0  0999 V2000
   16.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1183   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718   -5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8254   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8254   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5155   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -3.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2456   -7.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5631   -7.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107   -6.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54650
>  <DSSTox_CID>
1166
>  <DSSTox_Generic_SID>
21166
>  <DSSTox_FileID>
333_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H30O5
>  <STRUCTURE_MolecularWeight>
338.4385
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Piperonylbutoxide
>  <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>
E-TOXM-16
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-16
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    6.9143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -2.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680   -2.0009    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 11  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  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54651
>  <DSSTox_CID>
617
>  <DSSTox_Generic_SID>
20617
>  <DSSTox_FileID>
334_ARYEXP_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>
E-TOXM-18
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18
$$$$
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -2.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4545    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
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54652
>  <DSSTox_CID>
5607
>  <DSSTox_Generic_SID>
25607
>  <DSSTox_FileID>
335_ARYEXP_v1a
>  <STRUCTURE_Formula>
C11H14O2
>  <STRUCTURE_MolecularWeight>
178.2277
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyleugenol
>  <TestSubstance_CASRN>
93-15-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-allyl-1,2-dimethoxybenzene
>  <STRUCTURE_SMILES>
O(C)c1cc(CC=C)ccc1OC
>  <STRUCTURE_Parent_SMILES>
O(C)c1cc(CC=C)ccc1OC
>  <STRUCTURE_InChI>
InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
>  <STRUCTURE_InChIKey>
ZYEMGPIYFIJGTP-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-18
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18
$$$$
 10 10  0  0  0  0  0  0  0  0999 V2000
    3.9896   -2.3044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6553   -3.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -1.1499    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6582   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54653
>  <DSSTox_CID>
5791
>  <DSSTox_Generic_SID>
25791
>  <DSSTox_FileID>
336_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H7NO2
>  <STRUCTURE_MolecularWeight>
137.136
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
o-Nitrotoluene
>  <TestSubstance_CASRN>
88-72-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-2-nitrobenzene
>  <STRUCTURE_SMILES>
[N+](=O)([O-])c1ccccc1C
>  <STRUCTURE_Parent_SMILES>
[N+](=O)([O-])c1ccccc1C
>  <STRUCTURE_InChI>
InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
>  <STRUCTURE_InChIKey>
PLAZTCDQAHEYBI-UHFFFAOYAA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-18;E-GEOD-4682
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4682
$$$$
 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -4.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.8532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6894   -6.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -3.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -2.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -5.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -6.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -3.4458    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
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54654
>  <DSSTox_CID>
1087
>  <DSSTox_Generic_SID>
21087
>  <DSSTox_FileID>
337_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H11ClN2O2
>  <STRUCTURE_MolecularWeight>
286.713
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Oxazepam
>  <TestSubstance_CASRN>
604-75-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
>  <STRUCTURE_SMILES>
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3
>  <STRUCTURE_InChI>
InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H
>  <STRUCTURE_InChIKey>
ADIMAYPTOBDMTL-HCKMINDGCL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-18
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18
$$$$
 10 10  0  0  0  0  0  0  0  0999 V2000
    3.3279   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.3228    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9854   -2.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54655
>  <DSSTox_CID>
3792
>  <DSSTox_Generic_SID>
23792
>  <DSSTox_FileID>
338_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H7NO2
>  <STRUCTURE_MolecularWeight>
137.136
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
p-Nitrotoluene
>  <TestSubstance_CASRN>
99-99-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-4-nitrobenzene
>  <STRUCTURE_SMILES>
O=N(=O)c1ccc(C)cc1
>  <STRUCTURE_Parent_SMILES>
O=N(=O)c1ccc(C)cc1
>  <STRUCTURE_InChI>
InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
>  <STRUCTURE_InChIKey>
ZPTVNYMJQHSSEA-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-18
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18
$$$$
 21 22  0  0  0  0  0  0  0  0999 V2000
    5.7698    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -3.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -3.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -5.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650   -3.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.5269   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809   -3.9945    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 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54656
>  <DSSTox_CID>
290
>  <DSSTox_Generic_SID>
20290
>  <DSSTox_FileID>
339_ARYEXP_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
>  <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>
E-TOXM-18;E-GEOD-3067;E-GEOD-9533;E-GEOD-8291;E-GEOD-8292;E-GEOD-8295;E-GEOD-8290;E-GEOD-8302;E-GEOD-8396;E-GEOD-5475
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-18;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3067;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9533;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8291;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8292;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8295;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8290;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8302;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5475
$$$$
  5  3  0  0  0  0  0  0  0  0999 V2000
    2.6597   -1.1536    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -2.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.1536    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1071    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54657
>  <DSSTox_CID>
195
>  <DSSTox_Generic_SID>
20195
>  <DSSTox_FileID>
340_ARYEXP_v1a
>  <STRUCTURE_Formula>
BrKO3
>  <STRUCTURE_MolecularWeight>
167.0005
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium Bromate
>  <TestSubstance_CASRN>
2139594
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
potassium bromate
>  <STRUCTURE_SMILES>
Br(=O)(=O)[O-].[K+]
>  <STRUCTURE_InChI>
InChI=1/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1/fBrO3.K/q-1;m
>  <STRUCTURE_InChIKey>
OCATYIAKPYKMPG-RERGACQYCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-21
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-21
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    3.4567   -1.9945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54658
>  <DSSTox_CID>
1382
>  <DSSTox_Generic_SID>
21382
>  <DSSTox_FileID>
341_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2HCl3
>  <STRUCTURE_MolecularWeight>
131.3883
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Trichloroethylene
>  <TestSubstance_CASRN>
79-01-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,1,2-trichloroethene
>  <STRUCTURE_SMILES>
ClC(=CCl)Cl
>  <STRUCTURE_Parent_SMILES>
ClC(=CCl)Cl
>  <STRUCTURE_InChI>
InChI=1/C2HCl3/c3-1-2(4)5/h1H
>  <STRUCTURE_InChIKey>
XSTXAVWGXDQKEL-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-30
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-30
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
54659
>  <DSSTox_CID>
4198
>  <DSSTox_Generic_SID>
24198
>  <DSSTox_FileID>
342_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH3Hg
>  <STRUCTURE_MolecularWeight>
215.624
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl Mercury
>  <TestSubstance_CASRN>
22967-92-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
cation
>  <STRUCTURE_ChemicalName_IUPAC>
Methylmercury II
>  <STRUCTURE_SMILES>
[Hg+]C
>  <STRUCTURE_InChI>
InChI=1/CH3.Hg/h1H3;/q;+1/rCH3Hg/c1-2/h1H3/q+1
>  <STRUCTURE_InChIKey>
DBUXSCUEGJMZAE-JPUIZPALAZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-30;E-GEOD-9271
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-30;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9271
$$$$
  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3036   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
54660
>  <DSSTox_CID>
135
>  <DSSTox_Generic_SID>
39242
>  <DSSTox_FileID>
343_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H6
>  <STRUCTURE_MolecularWeight>
78.1118
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Benzene
>  <TestSubstance_CASRN>
71-43-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
benzene
>  <STRUCTURE_SMILES>
C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H
>  <STRUCTURE_InChIKey>
UHOVQNZJYSORNB-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-30;E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-30;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 14 16  0  0  0  0  0  0  0  0999 V2000
    2.3429   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -2.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -4.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -1.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
54661
>  <DSSTox_CID>
16796
>  <DSSTox_Generic_SID>
36796
>  <DSSTox_FileID>
344_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H5N3O2
>  <STRUCTURE_MolecularWeight>
187.1549
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
ODQ
>  <TestSubstance_CASRN>
41443-28-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one
>  <STRUCTURE_SMILES>
O=C3N2C1=CC=CC=C1N=CC2=NO3
>  <STRUCTURE_Parent_SMILES>
O=C3N2C1=CC=CC=C1N=CC2=NO3
>  <STRUCTURE_InChI>
InChI=1/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H
>  <STRUCTURE_InChIKey>
LZMHWZHOZLVYDL-UHFFFAOYAR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-UMCU-10;E-UMCU-7
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-10;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-7
$$$$
 36 40  0  0  0  0  0  0  0  0999 V2000
    7.0745   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -7.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -7.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -9.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -9.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7866   -0.9960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.9960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3484    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -0.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7698   -1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.4214    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
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
54662
>  <DSSTox_CID>
17643
>  <DSSTox_Generic_SID>
37643
>  <DSSTox_FileID>
345_ARYEXP_v1a
>  <STRUCTURE_Formula>
C26H20N2O6S2
>  <STRUCTURE_MolecularWeight>
520.5768
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
Bathocuproine Disulfonate, Copper Chelator (BCS)
>  <TestSubstance_CASRN>
73348-75-1
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of 2-; 3- and 4-disulfonates; structure shown 4,4'-
>  <STRUCTURE_ChemicalName_IUPAC>
4,4'-(2,9-dimethyl-1,10-phenanthroline-4,7-diyl)dibenzenesulfonic acid
>  <STRUCTURE_SMILES>
O=S(C5=CC=C(C=C5)C1=CC(C)=NC2=C1C=CC3=C2N=C(C)C=C3C4=CC=C(S(=O)(O)=O)C=C4)(O)=O
>  <STRUCTURE_Parent_SMILES>
O=S(C5=CC=C(C=C5)C1=CC(C)=NC2=C1C=CC3=C2N=C(C)C=C3C4=CC=C(S(=O)(O)=O)C=C4)(O)=O
>  <STRUCTURE_InChI>
InChI=1/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)/f/h29,32H
>  <STRUCTURE_InChIKey>
FBKZHCDISZZXDK-TVBGBDJRCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-UMCU-16;E-TABM-120
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-16;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-120
$$$$
 15  6  0  0  0  0  0  0  0  0999 V2000
    4.5166   -2.7632    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5968   -2.8853    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.8618    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.1466   -4.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -4.0394    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.3292   -5.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -1.4981    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9345   -2.7299    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    9.2773   -2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -1.5536    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.3131   -0.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3773    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.0973    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
  6  7  3  0  0  0  0
  8  9  3  0  0  0  0
 10 11  3  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
54663
>  <DSSTox_CID>
16794
>  <DSSTox_Generic_SID>
36794
>  <DSSTox_FileID>
346_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5FeN6Na2O
>  <STRUCTURE_MolecularWeight>
261.9182
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Nitroprusside (SNP)
>  <TestSubstance_CASRN>
14402-89-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
Sodium pentacyanonitrosylferrate
>  <STRUCTURE_SMILES>
N#[CH2-].N#[CH2-].N#[CH2-].N#[CH2-].N#[CH2-].[N-]=O.[Fe+3].[Na+].[Na+]
>  <STRUCTURE_InChI>
InChI=1/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q5*-1;+3;-1;2*+1
>  <STRUCTURE_InChIKey>
URXXSLOWIVBXFF-UHFFFAOYAW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-UMCU-5;E-UMCU-6;E-MEXP-1268
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-5;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-6;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1268
$$$$
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117   -3.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.9906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DSSTox_RID>
54664
>  <DSSTox_CID>
16795
>  <DSSTox_Generic_SID>
36795
>  <DSSTox_FileID>
347_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H13N5O2
>  <STRUCTURE_MolecularWeight>
163.1783
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(Z)-1-[N-(2-aminoethyl)-N-(2-ammonioethyl)amino]diazen-1-ium-1,2-diolate (DETA-NONOate)
>  <TestSubstance_CASRN>
146724-94-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane
>  <STRUCTURE_SMILES>
NCCN(N(N=O)O)CCN
>  <STRUCTURE_Parent_SMILES>
NCCN(N(N=O)O)CCN
>  <STRUCTURE_InChI>
InChI=1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2
>  <STRUCTURE_InChIKey>
HMRRJTFDJAVRMR-UHFFFAOYAA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-UMCU-7;E-UMCU-8;E-MEXP-580
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-7;http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-8;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-580
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54665
>  <DSSTox_Generic_SID>
40471
>  <DSSTox_FileID>
348_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
ERK1 morpholino
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1163
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1163
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54666
>  <DSSTox_Generic_SID>
40472
>  <DSSTox_FileID>
349_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
ERK2 morpholino
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1163
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1163
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    1.4291   -5.3770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -5.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -4.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -4.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -6.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4453   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -6.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -2.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -6.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -5.5191    0.0000 O   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 24  2  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54667
>  <DSSTox_CID>
2408
>  <DSSTox_Generic_SID>
22408
>  <DSSTox_FileID>
350_ARYEXP_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>
E-MEXP-1163
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1163
$$$$
 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>
54668
>  <DSSTox_CID>
17072
>  <DSSTox_Generic_SID>
37072
>  <DSSTox_FileID>
351_ARYEXP_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 [Valproic Acid]
>  <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>
Treatment
>  <Experiment_Accession>
E-MEXP-981;E-MEXP-1062
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-981;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1062
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54669
>  <DSSTox_Generic_SID>
40488
>  <DSSTox_FileID>
352_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Growth Hormone (GH)
>  <TestSubstance_CASRN>
9002-72-6
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-206;E-GEOD-2120
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-206;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2120
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54670
>  <DSSTox_Generic_SID>
40534
>  <DSSTox_FileID>
353_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Lipoteichoic Acid
>  <TestSubstance_CASRN>
56411-57-5
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-350
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-350
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54671
>  <DSSTox_Generic_SID>
40452
>  <DSSTox_FileID>
354_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cyanobacterial Product
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-4748
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4748
$$$$
 38 42  0  0  1  0  0  0  0  0999 V2000
    6.1398   -3.6035    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1250   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -4.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -2.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -4.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7894   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -5.9388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1033   -5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -2.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4383   -7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -3.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.5880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4748   -2.4281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237   -7.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4294   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -8.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3985   -4.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -3.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1909   -9.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4294   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4656   -2.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560   -4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145   -3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4656   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  7  3  1  6  0  0  0
  4  6  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 14 13  1  1  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  2  0  0  0  0
 16 27  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  6  0  0  0
 18 20  1  0  0  0  0
 18 36  1  1  0  0  0
 19 26  1  0  0  0  0
 21 32  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 37  1  1  0  0  0
 32 38  1  0  0  0  0
M  END
>  <DSSTox_RID>
54672
>  <DSSTox_CID>
20405
>  <DSSTox_Generic_SID>
40405
>  <DSSTox_FileID>
355_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H37N3O6
>  <STRUCTURE_MolecularWeight>
523.6206
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
A23187 [calcium ionophore]
>  <TestSubstance_CASRN>
52665-69-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
5-(methylamino)-2-({(2S,3S,8S,9R,11R)-3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
>  <STRUCTURE_SMILES>
O=C(C2=CC=CN2)C(C)[C@H]([C@H](C)C[C@H]3C)OC3(CC[C@@H]4C)O[C@H]4CC1=NC(C(C(O)=O)=C5NC)=C(C=C5)O1
>  <STRUCTURE_Parent_SMILES>
O=C(C2=CC=CN2)C(C)[C@H]([C@H](C)C[C@H]3C)OC3(CC[C@@H]4C)O[C@H]4CC1=NC(C(C(O)=O)=C5NC)=C(C=C5)O1
>  <STRUCTURE_InChI>
InChI=1/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1/f/h34H
>  <STRUCTURE_InChIKey>
HIYAVKIYRIFSCZ-WZVHVRGIDQ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1028
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1028
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54673
>  <DSSTox_Generic_SID>
40511
>  <DSSTox_FileID>
356_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-gamma (IFN-gamma)
>  <TestSubstance_CASRN>
82115-62-6
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-369;E-CBIL-11;E-MEXP-1490
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-369;http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-11;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1490
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54674
>  <DSSTox_Generic_SID>
41050
>  <DSSTox_FileID>
357_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-6 (IL-6)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-369;E-MIMR-341;E-GEOD-5589
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-369;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-341;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5589
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54675
>  <DSSTox_Generic_SID>
40425
>  <DSSTox_FileID>
358_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Beta-Amyloid
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-856;E-MEXP-710
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-856;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-710
$$$$
 22 21  0  0  0  0  0  0  0  0999 V2000
   12.7813   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813   -0.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5694   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2612   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54676
>  <DSSTox_CID>
12627
>  <DSSTox_Generic_SID>
32627
>  <DSSTox_FileID>
359_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H34O3
>  <STRUCTURE_MolecularWeight>
310.4715
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methoprene
>  <TestSubstance_CASRN>
40596-69-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
>  <STRUCTURE_SMILES>
O=C(OC(C)C)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
>  <STRUCTURE_Parent_SMILES>
O=C(OC(C)C)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
>  <STRUCTURE_InChI>
InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
>  <STRUCTURE_InChIKey>
NFGXHKASABOEEW-LDRANXPEBN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-150
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-150
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54677
>  <DSSTox_CID>
4169
>  <DSSTox_Generic_SID>
24169
>  <DSSTox_FileID>
360_ARYEXP_v1a
>  <STRUCTURE_Formula>
Mn
>  <STRUCTURE_MolecularWeight>
54.938
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
general form of chemical
>  <TestSubstance_ChemicalName>
Manganese
>  <TestSubstance_CASRN>
7439-96-5
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
manganese
>  <STRUCTURE_SMILES>
[Mn]
>  <STRUCTURE_InChI>
InChI=1/Mn
>  <STRUCTURE_InChIKey>
PWHULOQIROXLJO-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-150
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-150
$$$$
 23 26  0  0  1  0  0  0  0  0999 V2000
    4.3381   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -3.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -3.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -1.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -3.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -5.7556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1109   -5.7556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715   -4.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -7.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9755   -7.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8064   -8.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841   -8.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -6.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -9.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -8.1054    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -8.1054    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  9  1  0  0  0  0
 12  2  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  6  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54678
>  <DSSTox_CID>
20646
>  <DSSTox_Generic_SID>
40646
>  <DSSTox_FileID>
361_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H12N5O7P
>  <STRUCTURE_MolecularWeight>
345.2053
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
cGMP
>  <TestSubstance_CASRN>
7665-99-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
2-amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
>  <STRUCTURE_SMILES>
O=C2C1=C(N=C(N)N2)N([C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O)C=N1
>  <STRUCTURE_Parent_SMILES>
O=C2C1=C(N=C(N)N2)N([C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O)C=N1
>  <STRUCTURE_InChI>
InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18H,11H2
>  <STRUCTURE_InChIKey>
ZOOGRGPOEVQQDX-OXRAPFEBDX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-150
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-150
$$$$
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2640   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
54679
>  <DSSTox_CID>
20623
>  <DSSTox_Generic_SID>
40623
>  <DSSTox_FileID>
362_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H3NO2S
>  <STRUCTURE_MolecularWeight>
117.1264
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Thiazolidinedione [GW3478456]
>  <TestSubstance_CASRN>
2295-31-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,3-thiazolidine-2,4-dione
>  <STRUCTURE_SMILES>
O=C1NC(CS1)=O
>  <STRUCTURE_Parent_SMILES>
O=C1NC(CS1)=O
>  <STRUCTURE_InChI>
InChI=1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/f/h4H
>  <STRUCTURE_InChIKey>
ZOBPZXTWZATXDG-JLSKMEETCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2582
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2582
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3030   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54680
>  <DSSTox_CID>
813
>  <DSSTox_Generic_SID>
20813
>  <DSSTox_FileID>
363_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH3ClHg
>  <STRUCTURE_MolecularWeight>
251.0775
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl Mercury Chloride (MeHg)
>  <TestSubstance_CASRN>
115-09-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
chloro(methyl)mercury
>  <STRUCTURE_SMILES>
C[Hg]Cl
>  <STRUCTURE_InChI>
InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m/rCH3ClHg/c1-3-2/h1H3
>  <STRUCTURE_InChIKey>
BABMCXWQNSQAOC-CZTMOJEUCC
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-40
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-40
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54681
>  <DSSTox_Generic_SID>
40573
>  <DSSTox_FileID>
364_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Organochlorine Pesticides (Ocs)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
complex mixture of 12 organochlorine pesticides
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-40
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-40
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54682
>  <DSSTox_Generic_SID>
40591
>  <DSSTox_FileID>
365_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Polychlorinated Biphenyls (PCBs)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of PCB 28, 52, 99, 101, 105, 118, 128, 138, 153, 156, 170, 180, 183 and 187
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TOXM-40
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-40
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54683
>  <DSSTox_Generic_SID>
40634
>  <DSSTox_FileID>
366_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Tumor Necrosis Factor Alpha (TNF-alpha)
>  <TestSubstance_CASRN>
308079-78-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-766;E-GEOD-2638;E-GEOD-2639;E-GEOD-7826;E-GEOD-6257;E-GEOD-4518;E-GEOD-516;E-MIMR-341;E-MEXP-641;E-MEXP-321;E-GEOD-6317;E-GEOD-11115
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-766;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2638;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2639;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7826;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6257;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4518;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-516;http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-341;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-641;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-321;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6317;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11115
$$$$
 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
    3.4281   -8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -4.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6350   -2.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2518   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281  -10.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4281   -4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -6.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518  -10.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315  -10.1834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -8.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.0643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4281   -2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484  -10.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2029   -1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -4.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8532   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -5.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665   -1.6804    0.0000 H   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 18  1  0  0  0  0
  1 20  1  1  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  6  0  0  0
  6  9  1  0  0  0  0
  7 19  1  1  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  6  0  0  0
 16 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 27  1  0  0  0  0
 17 30  1  6  0  0  0
 18 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54684
>  <DSSTox_CID>
2722
>  <DSSTox_Generic_SID>
22722
>  <DSSTox_FileID>
367_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H44O3
>  <STRUCTURE_MolecularWeight>
416.6365
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1alpha,25-Dihydroxyvitamin D3
>  <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>
E-GEOD-444;E-GEOD-995;E-GEOD-2421;E-GEOD-842;E-GEOD-6743
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-444;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2421;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-842;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6743
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    9.4143    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952    3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    4.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    8.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    5.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.8598    0.0000 N   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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  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
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  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
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54685
>  <DSSTox_CID>
20393
>  <DSSTox_Generic_SID>
40393
>  <DSSTox_FileID>
368_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 18 19  0  0  1  0  0  0  0  0999 V2000
    4.4547   -3.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -5.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3314   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -6.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3701   -4.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -6.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2777   -5.3689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5703   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -7.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -7.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -4.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -1.2551    0.0000 F   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  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54686
>  <DSSTox_CID>
20397
>  <DSSTox_Generic_SID>
40397
>  <DSSTox_FileID>
369_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H11FN2O6
>  <STRUCTURE_MolecularWeight>
262.1918
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
5-fluorouridine
>  <TestSubstance_CASRN>
316-46-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
5-fluorouridine
>  <STRUCTURE_SMILES>
O=C(NC2=O)N(C=C2F)[C@H](O[C@@H]1CO)[C@H](O)[C@@H]1O
>  <STRUCTURE_Parent_SMILES>
O=C(NC2=O)N(C=C2F)[C@H](O[C@@H]1CO)[C@H](O)[C@@H]1O
>  <STRUCTURE_InChI>
InChI=1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1/f/h11H
>  <STRUCTURE_InChIKey>
FHIDNBAQOFJWCA-OPTMDVTPDF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 30 32  0  0  1  0  0  0  0  0999 V2000
    5.4247   -6.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -3.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4856   -4.2537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3037   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -3.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -7.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -7.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -6.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856   -1.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2228   -3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -1.6414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018   -5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8785   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -5.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -6.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966   -5.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.3211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -2.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -1.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  6  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  1  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  1  0  0  0
 13 25  1  6  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54687
>  <DSSTox_CID>
20583
>  <DSSTox_Generic_SID>
40583
>  <DSSTox_FileID>
370_ARYEXP_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 Methanesulfonate
>  <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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 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
    8.1888   -5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4251   -5.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4146   -7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
M  END
>  <DSSTox_RID>
54688
>  <DSSTox_CID>
20473
>  <DSSTox_Generic_SID>
40473
>  <DSSTox_FileID>
371_ARYEXP_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
>  <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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 35 38  0  0  1  0  0  0  0  0999 V2000
    1.3159   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -4.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -6.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -5.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3211   -4.4491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3159   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -6.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -7.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -9.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264  -10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104  -10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530  -11.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316  -11.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211  -11.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368  -12.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368  -10.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   -9.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -6.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -1.5164    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 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  6  0  0  0
  6  9  1  0  0  0  0
  6 34  1  6  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54689
>  <DSSTox_CID>
20453
>  <DSSTox_Generic_SID>
40453
>  <DSSTox_FileID>
372_ARYEXP_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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 14 14  0  0  1  0  0  0  0  0999 V2000
    5.7777   -1.9798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9170   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -3.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806   -1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -3.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  1  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54690
>  <DSSTox_CID>
3315
>  <DSSTox_Generic_SID>
23315
>  <DSSTox_FileID>
373_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H13NO3
>  <STRUCTURE_MolecularWeight>
195.2151
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
a-methyl-L-p-tyrosine
>  <TestSubstance_CASRN>
672-87-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
alpha-methyl-L-tyrosine
>  <STRUCTURE_SMILES>
O=C(O)[C@](N)(C)CC(C=C1)=CC=C1O
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@](N)(C)CC(C=C1)=CC=C1O
>  <STRUCTURE_InChI>
InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1/f/h13H
>  <STRUCTURE_InChIKey>
NHTGHBARYWONDQ-WSLRCUSADI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 22 24  0  0  1  0  0  0  0  0999 V2000
    5.6981   -3.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4209   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -4.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   -3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -5.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54691
>  <DSSTox_CID>
20598
>  <DSSTox_Generic_SID>
40598
>  <DSSTox_FileID>
374_ARYEXP_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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1490   -2.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -4.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -4.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -6.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902    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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  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
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  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 22  1  0  0  0  0
 18 21  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
 20 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54692
>  <DSSTox_CID>
20401
>  <DSSTox_Generic_SID>
40401
>  <DSSTox_FileID>
375_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H15ClN4O2
>  <STRUCTURE_MolecularWeight>
330.7689
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
8-(3-chlorostyryl) caffine
>  <TestSubstance_CASRN>
148589-13-3
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
>  <STRUCTURE_SMILES>
O=C(N(C)C2=C1N(C)C(/C=C/C3=CC=CC(Cl)=C3)=N2)N(C)C1=O
>  <STRUCTURE_InChI>
InChI=1/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
>  <STRUCTURE_InChIKey>
WBWFIUAVMCNYPG-BQYQJAHWBU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 20 22  0  0  0  0  0  0  0  0999 V2000
    4.3528   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -4.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -2.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   -3.4430    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.3438   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -4.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718   -4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3393   -2.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3393   -4.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7813    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
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54693
>  <DSSTox_CID>
20617
>  <DSSTox_Generic_SID>
40617
>  <DSSTox_FileID>
376_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H13N3O2S
>  <STRUCTURE_MolecularWeight>
287.3369
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
sulmazole
>  <TestSubstance_CASRN>
73384-60-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridine
>  <STRUCTURE_SMILES>
O=S(C)C2=CC(OC)=C(C=C2)C1=NC(N=CC=C3)=C3N1
>  <STRUCTURE_Parent_SMILES>
O=S(C)C2=CC(OC)=C(C=C2)C1=NC(N=CC=C3)=C3N1
>  <STRUCTURE_InChI>
InChI=1/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)/f/h16H
>  <STRUCTURE_InChIKey>
XMFCOYRWYYXZMY-WYUMXYHSCC
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6681    7.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    6.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9488    8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    8.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4243    8.4168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    7.2943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2699    7.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2699   10.2540    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4988    4.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9277    4.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   11.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   11.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   11.1802    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  8  1  1  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  9  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  7  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54694
>  <DSSTox_CID>
20608
>  <DSSTox_Generic_SID>
40608
>  <DSSTox_FileID>
377_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H24BrNO4
>  <STRUCTURE_MolecularWeight>
398.2915
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Br
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
scopolamine methyl bromide
>  <TestSubstance_CASRN>
155-41-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [13265-10-6]
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane bromidebromide
>  <STRUCTURE_SMILES>
O=C([C@@H]([C@]4=CC=CC=C4)CO)O[C@@H]2C[C@@H]3[C@H]1O[C@H]1[C@@H]([N@+](C)3C)C2
>  <STRUCTURE_Parent_SMILES>
O=C([C@@H]([C@]4=CC=CC=C4)CO)O[C@@H]2C[C@@H]3[C@H]1O[C@H]1[C@@H]([N@+](C)3C)C2
>  <STRUCTURE_InChI>
InChI=1/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1/fC18H24NO4.Br/h;1h/qm;-1
>  <STRUCTURE_InChIKey>
CXYRUNPLKGGUJF-WSOKDBHXDF
>  <Substance_modify_yyyymmdd>
20080815
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 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
    3.4996   -5.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.2468   -1.2984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6559   -5.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -5.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -5.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54695
>  <DSSTox_CID>
20386
>  <DSSTox_Generic_SID>
40386
>  <DSSTox_FileID>
378_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H22O3
>  <STRUCTURE_MolecularWeight>
286.3655
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
16-ketoestradiol
>  <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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 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
    5.9851   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.9950   -3.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54696
>  <DSSTox_CID>
5857
>  <DSSTox_Generic_SID>
25857
>  <DSSTox_FileID>
379_ARYEXP_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
>  <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>
E-GEOD-995
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-995
$$$$
 18 18  0  0  1  0  0  0  0  0999 V2000
    5.3141   -2.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9880   -2.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.3031    0.0000 N   0  0  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
    1.3260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -1.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3081   -1.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -2.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3081   -3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821   -3.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3141   -4.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3021   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701   -3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54697
>  <DSSTox_CID>
1282
>  <DSSTox_Generic_SID>
21282
>  <DSSTox_FileID>
380_ARYEXP_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>
E-CBIL-25;E-GEOD-6880
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-25;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6880
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54698
>  <DSSTox_Generic_SID>
40509
>  <DSSTox_FileID>
381_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-alpha (IFN-alpha) 2b
>  <TestSubstance_CASRN>
99210-65-8
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-CBIL-27
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-CBIL-27
$$$$
 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -1.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -7.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -9.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400   -7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001   -7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -9.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001   -9.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0400   -9.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -9.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -7.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -5.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481   -5.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8082   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8082   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9683   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1123   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1123   -3.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9683   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  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
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  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
 36 37  2  0  0  0  0
M  END
>  <DSSTox_RID>
54699
>  <DSSTox_CID>
17125
>  <DSSTox_Generic_SID>
37125
>  <DSSTox_FileID>
382_ARYEXP_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>
E-GEOD-1418;E-GEOD-2535;E-MEXP-433;E-GEOD-7114;E-MEXP-21;E-GEOD-1922
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1418;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2535;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-433;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7114;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-21;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1922
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54700
>  <DSSTox_CID>
1735
>  <DSSTox_Generic_SID>
21735
>  <DSSTox_FileID>
383_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H6OS
>  <STRUCTURE_MolecularWeight>
78.1334
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dimethyl sulfoxide (DMSO)
>  <TestSubstance_CASRN>
67-68-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl sulfoxide
>  <STRUCTURE_SMILES>
CS(=O)C
>  <STRUCTURE_Parent_SMILES>
CS(=O)C
>  <STRUCTURE_InChI>
InChI=1/C2H6OS/c1-4(2)3/h1-2H3
>  <STRUCTURE_InChIKey>
IAZDPXIOMUYVGZ-UHFFFAOYAR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1458;E-MEXP-412;E-MEXP-749;E-ATMX-13
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1458;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-412;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-749;http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-13
$$$$
 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>
54701
>  <DSSTox_CID>
17129
>  <DSSTox_Generic_SID>
37129
>  <DSSTox_FileID>
384_ARYEXP_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>
E-GEOD-1458;E-GEOD-2486
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1458;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2486
$$$$
 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>
54702
>  <DSSTox_CID>
17131
>  <DSSTox_Generic_SID>
37131
>  <DSSTox_FileID>
385_ARYEXP_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>
E-GEOD-1458;E-GEOD-1123;E-GEOD-5509;E-GEOD-7035;E-GEOD-11343;E-GEOD-8658;E-GEOD-1011;E-GEOD-5679;E-GEOD-7193
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1458;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7035;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11343;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8658;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1011;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5679;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7193
$$$$
 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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  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
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54703
>  <DSSTox_CID>
3719
>  <DSSTox_Generic_SID>
23719
>  <DSSTox_FileID>
386_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-1458;E-GEOD-1302
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1458;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1302
$$$$
 29 30  0  0  1  0  0  0  0  0999 V2000
   10.4233   -3.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4568   -4.6508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9573   -4.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -3.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4568   -5.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -4.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2890   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -6.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6038   -6.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -6.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2260   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0876    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
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  1  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  8  7  1  1  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54704
>  <DSSTox_CID>
20537
>  <DSSTox_Generic_SID>
40537
>  <DSSTox_FileID>
387_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H31N3O5
>  <STRUCTURE_MolecularWeight>
405.4879
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lisinopril
>  <TestSubstance_CASRN>
83915-83-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N2-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline
>  <STRUCTURE_SMILES>
O=C([C@H](CCCCN)N[C@@H](CCC1=CC=CC=C1)[C@](O)=O)N(CCC2)[C@@H]2[C@](O)=O
>  <STRUCTURE_Parent_SMILES>
O=C([C@H](CCCCN)N[C@@H](CCC1=CC=CC=C1)[C@](O)=O)N(CCC2)[C@@H]2[C@](O)=O
>  <STRUCTURE_InChI>
InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h26,28H
>  <STRUCTURE_InChIKey>
RLAWWYSOJDYHDC-YMXGEOMKDH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1548
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1548
$$$$
 33 36  0  0  0  0  0  0  0  0999 V2000
    4.6156   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -5.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -4.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -6.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -5.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -6.4490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055   -3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -2.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -4.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672   -3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8211   -6.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774   -7.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006   -4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3596   -5.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6416   -2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8212   -4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 18  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 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  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
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54705
>  <DSSTox_CID>
20571
>  <DSSTox_Generic_SID>
40571
>  <DSSTox_FileID>
388_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H26N6O3
>  <STRUCTURE_MolecularWeight>
446.5016
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Olmesartan
>  <TestSubstance_CASRN>
144689-24-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
>  <STRUCTURE_SMILES>
OC(C1=C(C(C)(C)O)N=C(CCC)N1CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2)=O
>  <STRUCTURE_Parent_SMILES>
OC(C1=C(C(C)(C)O)N=C(CCC)N1CC2=CC=C(C3=C(C4=NN=NN4)C=CC=C3)C=C2)=O
>  <STRUCTURE_InChI>
InChI=1/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/f/h26,31H
>  <STRUCTURE_InChIKey>
VTRAEEWXHOVJFV-NEQLIHFBCB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1548
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1548
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54706
>  <DSSTox_Generic_SID>
40557
>  <DSSTox_FileID>
389_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Neocarzinostatin
>  <TestSubstance_CASRN>
2598369
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1676
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1676
$$$$
 30 33  0  0  1  0  0  0  0  0999 V2000
    3.4792   -4.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9584   -2.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4792   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159   -2.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6110   -3.7621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7637   -4.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9584   -3.7831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3055   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -2.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7637   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -6.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2159   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9599   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -5.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420   -1.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3582   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4795   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -7.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -5.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110   -5.0930    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  8  1  0  0  0  0
  1 22  1  1  0  0  0
  2  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  1  0  0  0
  2  7  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  1  0  0  0
  7 16  1  0  0  0  0
  7 29  1  6  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  1  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  6  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54707
>  <DSSTox_CID>
3300
>  <DSSTox_Generic_SID>
23300
>  <DSSTox_FileID>
390_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H30O5
>  <STRUCTURE_MolecularWeight>
374.4706
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methylprednisolone
>  <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>
E-GEOD-1721;E-GEOD-487;E-GEOD-490;E-GEOD-5101
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1721;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-487;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-490;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5101
$$$$
 31 33  0  0  1  0  0  0  0  0999 V2000
    5.7448   -7.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -6.6606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6000   -5.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4552   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -4.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -5.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2208   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -7.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -4.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -4.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -6.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -6.6502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0656   -2.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4552   -2.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4072   -0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -7.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9208   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -5.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -5.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -5.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -8.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -5.3285    0.0000 H   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  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  6  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  1  0  0  0
  9 16  1  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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 28  1  1  0  0  0
 17 23  1  6  0  0  0
 17 22  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  1  0  0  0
 21 29  1  6  0  0  0
 25 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54708
>  <DSSTox_CID>
3581
>  <DSSTox_Generic_SID>
23581
>  <DSSTox_FileID>
391_ARYEXP_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>
E-GEOD-1871;E-GEOD-11582;E-TABM-116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1871;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-116
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -0.0277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -0.7194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54709
>  <DSSTox_CID>
17100
>  <DSSTox_Generic_SID>
37100
>  <DSSTox_FileID>
392_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H8Cl2S
>  <STRUCTURE_MolecularWeight>
159.0773
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Bis-(2-chloroethyl) Sulfide (Sulfur Mustard)
>  <TestSubstance_CASRN>
505-60-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
mustard gas
>  <STRUCTURE_ChemicalName_IUPAC>
bis(2-chloroethyl) sulfide
>  <STRUCTURE_SMILES>
ClCCSCCCl
>  <STRUCTURE_Parent_SMILES>
ClCCSCCCl
>  <STRUCTURE_InChI>
InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
>  <STRUCTURE_InChIKey>
QKSKPIVNLNLAAV-UHFFFAOYAK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1888;E-GEOD-2950
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1888;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2950
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    4.6063   -0.6679    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6063   -1.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -2.6601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3032   -0.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3032   -1.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6679    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  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  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
 11 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54710
>  <DSSTox_CID>
20463
>  <DSSTox_Generic_SID>
40463
>  <DSSTox_FileID>
393_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12O6
>  <STRUCTURE_MolecularWeight>
180.1559
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
D-Mannose
>  <TestSubstance_CASRN>
3458-28-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
D-mannopyranose
>  <STRUCTURE_SMILES>
OC1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
>  <STRUCTURE_Parent_SMILES>
OC1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
>  <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-QTVWNMPRBS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-1938
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1938
$$$$
 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
    1.3309   -2.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9847   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -5.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -5.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -4.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -5.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -6.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54711
>  <DSSTox_CID>
2607
>  <DSSTox_Generic_SID>
22607
>  <DSSTox_FileID>
394_ARYEXP_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>
E-GEOD-2225
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2225
$$$$
 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
    9.2130   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   -6.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -6.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -6.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -6.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -6.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6871   -1.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  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
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54712
>  <DSSTox_CID>
3202
>  <DSSTox_Generic_SID>
23202
>  <DSSTox_FileID>
395_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H11N5
>  <STRUCTURE_MolecularWeight>
285.3027
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Letrozole
>  <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>
E-GEOD-2225;E-GEOD-5462
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2225;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5462
$$$$
 30 34  0  0  1  0  0  0  0  0999 V2000
    5.0531   -5.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -3.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -4.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -5.7505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -3.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -7.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9152   -7.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9899   -7.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -9.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6415   -9.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294  -10.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961  -10.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -7.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -8.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147  -11.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147  -10.1176    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000  -10.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -4.4815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603   -2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766   -2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    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  5  1  0  0  0  0
 11  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54713
>  <DSSTox_CID>
20402
>  <DSSTox_Generic_SID>
40402
>  <DSSTox_FileID>
396_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H15ClN5O6PS
>  <STRUCTURE_MolecularWeight>
471.812
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
8-(4-chlorophenylthio)-cAMP
>  <TestSubstance_CASRN>
41941-66-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(4aR,6R,7R,7aS)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
>  <STRUCTURE_SMILES>
NC1=NC=NC2=C1N=C(SC5=CC=C(Cl)C=C5)N2[C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O
>  <STRUCTURE_Parent_SMILES>
NC1=NC=NC2=C1N=C(SC5=CC=C(Cl)C=C5)N2[C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O
>  <STRUCTURE_InChI>
InChI=1/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1/f/h24H,18H2
>  <STRUCTURE_InChIKey>
AAZMHPMNAVEBRE-QCJZWZQNDN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2413;E-TABM-141
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2413;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-141
$$$$
 41 44  0  0  1  0  0  0  0  0999 V2000
    5.7752   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376   -0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789   -2.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5271   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924   -2.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8235   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9888   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789   -0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924   -0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9888   -0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1370   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6259   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -7.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993   -8.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 39  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 27  2  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
>  <DSSTox_RID>
54714
>  <DSSTox_CID>
9868
>  <DSSTox_Generic_SID>
29868
>  <DSSTox_FileID>
397_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2450;E-GEOD-11393;E-TABM-116;E-MEXP-33
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2450;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11393;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-116;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-33
$$$$
 10  9  0  0  1  0  0  0  0  0999 V2000
    3.4611   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -3.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54715
>  <DSSTox_CID>
20546
>  <DSSTox_Generic_SID>
40546
>  <DSSTox_FileID>
398_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12O4
>  <STRUCTURE_MolecularWeight>
148.1571
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Mevalonic Acid
>  <TestSubstance_CASRN>
150-97-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3R)-3,5-dihydroxy-3-methylpentanoic acid
>  <STRUCTURE_SMILES>
O=C(O)C[C@@](O)(C)CCO
>  <STRUCTURE_Parent_SMILES>
O=C(O)C[C@@](O)(C)CCO
>  <STRUCTURE_InChI>
InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H
>  <STRUCTURE_InChIKey>
KJTLQQUUPVSXIM-LBIZQRFBDI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2450
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2450
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1640   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -2.0006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54716
>  <DSSTox_CID>
4260
>  <DSSTox_Generic_SID>
24260
>  <DSSTox_FileID>
399_ARYEXP_v1a
>  <STRUCTURE_Formula>
CCl2O
>  <STRUCTURE_MolecularWeight>
98.9161
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Carbonyl Chloride (phosgene)
>  <TestSubstance_CASRN>
75-44-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
carbonyl dichloride
>  <STRUCTURE_SMILES>
ClC(Cl)=O
>  <STRUCTURE_Parent_SMILES>
ClC(Cl)=O
>  <STRUCTURE_InChI>
InChI=1/CCl2O/c2-1(3)4
>  <STRUCTURE_InChIKey>
YGYAWVDWMABLBF-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2565
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2565
$$$$
 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -6.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -7.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -6.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -4.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -4.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   -5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3772   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0374   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513   -5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392   -5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3772   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530   -2.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317   -0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 31  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  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54717
>  <DSSTox_CID>
2725
>  <DSSTox_Generic_SID>
22725
>  <DSSTox_FileID>
400_ARYEXP_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>
E-GEOD-2739;E-GEOD-4206
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2739;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4206
$$$$
 59 62  0  0  1  0  0  0  0  0999 V2000
    3.8585   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -2.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6991   -2.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -3.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308   -4.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -5.5376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7170   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -5.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -6.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -7.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348   -6.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -7.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -8.8602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8413   -9.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4844  -11.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -9.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413  -12.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -8.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -9.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779   -7.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527  -11.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137  -12.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820  -12.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250  -11.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5576  -10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686  -11.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8970   -9.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1296   -8.9853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4690   -7.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0406   -9.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012  -11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2732   -9.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3800   -8.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7194   -7.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0588   -6.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2914   -5.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6308   -4.6266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6126   -8.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1846   -6.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8634   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9159   -1.6970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1124   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6476   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9692   -3.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581   -2.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8077   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  1  0  0  0
 46 49  1  1  0  0  0
 46 51  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 54 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END
>  <DSSTox_RID>
54718
>  <DSSTox_CID>
20419
>  <DSSTox_Generic_SID>
40419
>  <DSSTox_FileID>
401_ARYEXP_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>
E-GEOD-2742
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2742
$$$$
  9  8  0  0  1  0  0  0  0  0999 V2000
    2.3173   -1.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4644   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -3.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  6  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54719
>  <DSSTox_CID>
17069
>  <DSSTox_Generic_SID>
37069
>  <DSSTox_FileID>
402_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H11NO2S
>  <STRUCTURE_MolecularWeight>
149.2113
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
D-penicillamine
>  <TestSubstance_CASRN>
52-67-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-mercapto-D-valine
>  <STRUCTURE_SMILES>
O=C(O)[C@H](N)C(C)(C)S
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](N)C(C)(C)S
>  <STRUCTURE_InChI>
InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H
>  <STRUCTURE_InChIKey>
VVNCNSJFMMFHPL-GFBCBKCJDA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2825
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2825
$$$$
 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7602   -3.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4474   -2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -2.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9618   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -2.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -3.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955   -4.2180    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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
54720
>  <DSSTox_CID>
331
>  <DSSTox_Generic_SID>
20331
>  <DSSTox_FileID>
403_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2853
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2853
$$$$
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.3010   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -6.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -7.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -8.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -7.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -8.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -7.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -6.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -4.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    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 22  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  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
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54721
>  <DSSTox_CID>
20420
>  <DSSTox_Generic_SID>
40420
>  <DSSTox_FileID>
404_ARYEXP_v1a
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-3737;E-GEOD-6519
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3737;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6519
$$$$
 21 21  0  0  0  0  0  0  0  0999 V2000
    0.9828   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -2.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582   -3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   -2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.8713    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8545   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2950   -2.1405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2875   -0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8335   -3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527   -4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240   -5.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625   -7.0005    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54722
>  <DSSTox_CID>
20385
>  <DSSTox_Generic_SID>
40385
>  <DSSTox_FileID>
405_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H28O3
>  <STRUCTURE_MolecularWeight>
292.4131
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
12-oxophytodienoic acid
>  <TestSubstance_CASRN>
67204-66-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
8-{4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid
>  <STRUCTURE_SMILES>
O=C(O)CCCCCCCC(C1C\C=C/CC)C=CC1=O
>  <STRUCTURE_Parent_SMILES>
O=C(O)CCCCCCCC(C1C\C=C/CC)C=CC1=O
>  <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-/f/h20H
>  <STRUCTURE_InChIKey>
PMTMAFAPLCGXGK-WMJYHFMEDL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4733
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4733
$$$$
 28 29  0  0  1  0  0  0  0  0999 V2000
    2.0795   -3.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795   -5.2718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8318   -3.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -5.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2372   -5.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -6.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -5.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6090   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -5.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -7.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -5.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586   -5.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -5.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -5.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939   -3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -3.9229    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  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  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 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54723
>  <DSSTox_CID>
20531
>  <DSSTox_Generic_SID>
40531
>  <DSSTox_FileID>
406_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H34O5
>  <STRUCTURE_MolecularWeight>
390.5131
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Latanprost Free Acid
>  <TestSubstance_CASRN>
41639-83-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoic acid
>  <STRUCTURE_SMILES>
O[C@@H](C2)[C@H](C\C=C/CCCC(O)=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(O)=O)[C@@H](CC[C@@H](O)CCC1=CC=CC=C1)[C@@H]2O
>  <STRUCTURE_InChI>
InChI=1/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1/f/h27H
>  <STRUCTURE_InChIKey>
HNPFPERDNWXAGS-KOSNERELDK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-492
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-492
$$$$
 25 25  0  0  1  0  0  0  0  0999 V2000
    2.7529   -8.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -7.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0768   -7.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -5.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -5.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -5.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7529   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931   -0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -6.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4513   -6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1155   -8.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364   -6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345   -5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005   -4.2404    0.0000 C   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 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6 16  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54724
>  <DSSTox_CID>
2946
>  <DSSTox_Generic_SID>
22946
>  <DSSTox_FileID>
407_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H34O5
>  <STRUCTURE_MolecularWeight>
354.481
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Prostaglandin F2 Alpha
>  <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>
E-GEOD-492
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-492
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54725
>  <DSSTox_Generic_SID>
40541
>  <DSSTox_FileID>
408_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Low-Density Lipoprotien (LDL)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5741
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5741
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54726
>  <DSSTox_Generic_SID>
40576
>  <DSSTox_FileID>
409_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Oxidized Low-Denisty Lipoprotien (ox-LDL)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5741;E-MEXP-360
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5741;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-360
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54727
>  <DSSTox_Generic_SID>
23888
>  <DSSTox_FileID>
410_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Asbestos
>  <TestSubstance_CASRN>
1332-21-4
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
family of naturally occurring fibrous mineral silicates; most common Mg6(Si4O10)(OH)8
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6013
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6013
$$$$
 95100  0  0  0  0  0  0  0  0999 V2000
   22.5904   -6.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3970   -7.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3347   -5.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3740   -6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9707   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6986   -7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4133   -9.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4330  -10.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0723   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4100   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0953   -6.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2888  -12.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4363  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5642  -11.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2002  -13.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2855  -11.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2625  -11.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6134  -13.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3347  -14.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7413  -12.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6101  -12.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052  -11.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1052  -10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0396   -9.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0429   -9.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2954   -8.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6593   -8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8069  -11.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2724   -4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511   -4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3314   -4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3643   -9.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4265   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7479   -7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5577   -6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8790   -6.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6889   -5.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0102   -5.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1348   -4.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5643   -6.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8857   -6.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3971   -8.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7185   -8.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2726   -9.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5939   -9.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1480  -10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4693  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9808  -12.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3448  -12.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8201   -4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1414   -4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9086   -3.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2726   -3.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0398   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3611   -2.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1710   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4923   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3021   -0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6235   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6625   -7.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8952   -5.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739   -6.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8067   -4.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854   -5.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3608   -3.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -2.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -2.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886   -6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559   -7.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -8.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690   -9.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2723  -10.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0395  -11.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854  -13.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100  -14.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559  -15.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4231  -16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6364  -14.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4232  -15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232  -15.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7773  -15.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0494  -14.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8986  -13.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1313   -9.6755    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  6  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 32  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 95  1  0  0  0  0
 11 62  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 92  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 93  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 89  1  0  0  0  0
 20 22  2  0  0  0  0
 20 91  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 52  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 67 69  1  0  0  0  0
 67 79  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 89 90  1  0  0  0  0
 93 94  1  0  0  0  0
M  END
>  <DSSTox_RID>
54728
>  <DSSTox_CID>
20605
>  <DSSTox_Generic_SID>
40605
>  <DSSTox_FileID>
411_ARYEXP_v1a
>  <STRUCTURE_Formula>
C72H111N7O16
>  <STRUCTURE_MolecularWeight>
1330.689
>  <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
>  <STRUCTURE_ChemicalName_IUPAC>
[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-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-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)
>  <STRUCTURE_SMILES>
O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC4=C(C)/C5=C/C1=C(CC)C(C)=C(C2=C(C)C(CC)=C(\C=C3/N=C(\C=C6/N/C(C(CC)=C6CC)=C\C4=N5)C(CCCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C3C)N2)N1
>  <STRUCTURE_Parent_SMILES>
O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC4=C(C)/C5=C/C1=C(CC)C(C)=C(C2=C(C)C(CC)=C(\C=C3/N=C(\C=C6/N/C(C(CC)=C6CC)=C\C4=N5)C(CCCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C3C)N2)N1
>  <STRUCTURE_InChI>
InChI=1/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-
>  <STRUCTURE_InChIKey>
NQHACGPFRLPMPV-NBYSHALXBS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6400
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6400
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54729
>  <DSSTox_Generic_SID>
40469
>  <DSSTox_FileID>
412_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Epidermal Growth Factor (EGF)
>  <TestSubstance_CASRN>
62229-50-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6462;E-GEOD-6783;E-GEOD-6784;E-TABM-106;E-GEOD-1123;E-GEOD-5282;E-GEOD-6521
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6462;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6783;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6784;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-106;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5282;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6521
$$$$
 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0260   -8.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -8.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -3.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -5.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -8.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -9.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -6.9702    0.0000 O   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
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54730
>  <DSSTox_CID>
20465
>  <DSSTox_Generic_SID>
40465
>  <DSSTox_FileID>
413_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H32O2
>  <STRUCTURE_MolecularWeight>
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>
InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18+/f/h23H
>  <STRUCTURE_InChIKey>
MBMBGCFOFBJSGT-IGSVMZLEDG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-6519;E-GEOD-9533;E-MEXP-1014;E-GEOD-4327
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6519;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9533;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1014;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4327
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54731
>  <DSSTox_Generic_SID>
40506
>  <DSSTox_FileID>
414_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-1 (IL-1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1023;E-GEOD-9120
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1023;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9120
$$$$
 28 27  0  0  0  0  0  0  0  0999 V2000
   11.5922   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7527   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712   -2.6653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -3.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -0.6376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   -2.6653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -3.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770   -0.6376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -2.6653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -3.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.6376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -2.4995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -3.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54732
>  <DSSTox_CID>
9904
>  <DSSTox_Generic_SID>
29904
>  <DSSTox_FileID>
415_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H5F17O
>  <STRUCTURE_MolecularWeight>
464.119
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
8:2 FTOH (fluorotelomer alcohol)
>  <TestSubstance_CASRN>
678-39-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol
>  <STRUCTURE_SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
>  <STRUCTURE_Parent_SMILES>
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
>  <STRUCTURE_InChI>
InChI=1/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2
>  <STRUCTURE_InChIKey>
JJUBFBTUBACDHW-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1045
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1045
$$$$
 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
    4.5656   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2933   -3.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -2.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -2.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -3.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -2.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -3.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -2.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311   -3.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311   -0.6417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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>
54733
>  <DSSTox_CID>
11865
>  <DSSTox_Generic_SID>
31865
>  <DSSTox_FileID>
416_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8HF15O2
>  <STRUCTURE_MolecularWeight>
414.0684
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Perfluorooctanoic 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>
E-MEXP-1045;E-GEOD-9786
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1045;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9786
$$$$
  6  3  0  0  0  0  0  0  0  0999 V2000
    3.9335   -2.7141    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7407    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3334   -1.4121    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.5686    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.2596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54734
>  <DSSTox_CID>
12077
>  <DSSTox_Generic_SID>
32077
>  <DSSTox_FileID>
417_ARYEXP_v1a
>  <STRUCTURE_Formula>
Na2O3Se
>  <STRUCTURE_MolecularWeight>
172.9377
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Selenite
>  <TestSubstance_CASRN>
10102-18-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
disodium selenite
>  <STRUCTURE_SMILES>
O=[Se]([O-])[O-].[Na+].[Na+]
>  <STRUCTURE_InChI>
InChI=1/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2/f2Na.O3Se/q2m;-2
>  <STRUCTURE_InChIKey>
BVTBRVFYZUCAKH-IADKYXLJCK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1046;E-TABM-439;E-TABM-437
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1046;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-439;http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-437
$$$$
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -3.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54735
>  <DSSTox_CID>
1209
>  <DSSTox_Generic_SID>
21209
>  <DSSTox_FileID>
418_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H10N2OS
>  <STRUCTURE_MolecularWeight>
170.2321
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
6-propyl-2 thiouracil (PTU)
>  <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>
E-MEXP-1091
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1091
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54736
>  <DSSTox_Generic_SID>
40610
>  <DSSTox_FileID>
419_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Shh (sonic hedgehog)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1129
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1129
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54737
>  <DSSTox_Generic_SID>
40443
>  <DSSTox_FileID>
420_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
CCK-8S
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
sulfated octapeptide
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1169
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1169
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54738
>  <DSSTox_Generic_SID>
40558
>  <DSSTox_FileID>
421_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Nerve Growth Factor (NGF)
>  <TestSubstance_CASRN>
9061-61-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1169
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1169
$$$$
 29 33  0  0  1  0  0  0  0  0999 V2000
    7.8686   -2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.6243   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.3843   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3843   -2.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5200   -4.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6277   -5.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535   -5.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535   -6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9469    0.0000 O   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 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 20  1  1  0  0  0
  9 21  1  6  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 18  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54739
>  <DSSTox_CID>
20399
>  <DSSTox_Generic_SID>
40399
>  <DSSTox_FileID>
422_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H20N2O5
>  <STRUCTURE_MolecularWeight>
392.4046
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
7-Ethyl-10-Hydroxycamptothecin (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>
E-MEXP-1194;E-MEXP-1171;E-GEOD-4127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1194;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1171;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54740
>  <DSSTox_Generic_SID>
40632
>  <DSSTox_FileID>
423_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Trf3 Morpholino
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1279
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1279
$$$$
 17 16  0  0  0  0  0  0  0  0999 V2000
    6.9313   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -1.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0923   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5580   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7017   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8626   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1673   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3283   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
M  END
>  <DSSTox_RID>
54741
>  <DSSTox_CID>
5493
>  <DSSTox_Generic_SID>
25493
>  <DSSTox_FileID>
424_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H29NO2
>  <STRUCTURE_MolecularWeight>
243.3856
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-lauroylethanolamine [NAE]
>  <TestSubstance_CASRN>
142-78-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-(2-hydroxyethyl)dodecanamide
>  <STRUCTURE_SMILES>
C(CC(NCCO)=O)CCCCCCCCC
>  <STRUCTURE_Parent_SMILES>
C(CC(NCCO)=O)CCCCCCCCC
>  <STRUCTURE_InChI>
InChI=1/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)/f/h15H
>  <STRUCTURE_InChIKey>
QZXSMBBFBXPQHI-YAQRNVERCW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1310
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1310
$$$$
 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
    2.2996   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -9.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2103    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 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  2  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  1  0  0  0
  6 12  1  0  0  0  0
  6 36  1  6  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 19  1  1  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 37  1  6  0  0  0
 13 20  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  6  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  1  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 20 41  1  1  0  0  0
 21 23  1  0  0  0  0
 21 42  1  1  0  0  0
 22 24  1  0  0  0  0
 23 44  1  6  0  0  0
 24 33  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  2  0  0  0  0
 30 46  1  0  0  0  0
 32 40  2  0  0  0  0
 40 47  1  0  0  0  0
 44 45  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <DSSTox_RID>
54742
>  <DSSTox_CID>
16730
>  <DSSTox_Generic_SID>
36730
>  <DSSTox_FileID>
425_ARYEXP_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>
E-MEXP-152;E-GEOD-700;E-GEOD-2082;E-MEXP-1671;E-GEOD-1377;E-GEOD-8682
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-152;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-700;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2082;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1377;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8682
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    3.4488   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.6714    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.0472   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54743
>  <DSSTox_CID>
16732
>  <DSSTox_Generic_SID>
36732
>  <DSSTox_FileID>
426_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H11NOS2
>  <STRUCTURE_MolecularWeight>
177.2876
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sulforaphane (SF)
>  <TestSubstance_CASRN>
4478-93-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-Isothiocyanato-4-(methylsulfinyl)butane
>  <STRUCTURE_SMILES>
S=C=NCCCCS(C)=O
>  <STRUCTURE_Parent_SMILES>
S=C=NCCCCS(C)=O
>  <STRUCTURE_InChI>
InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
>  <STRUCTURE_InChIKey>
SUVMJBTUFCVSAD-UHFFFAOYAY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-170
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-170
$$$$
 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>
54744
>  <DSSTox_CID>
11980
>  <DSSTox_Generic_SID>
31980
>  <DSSTox_FileID>
427_ARYEXP_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>
E-MEXP-232;E-GEOD-11291;E-SMDB-3539;E-GEOD-6089;E-GEOD-9008
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-232;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11291;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3539;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6089;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9008
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54745
>  <DSSTox_Generic_SID>
40491
>  <DSSTox_FileID>
428_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Hepatocyte Growth Factor (HGF)
>  <TestSubstance_CASRN>
67256-21-7
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-256
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-256
$$$$
 27 26  0  0  1  0  0  0  0  0999 V2000
   12.6766   -1.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8391   -1.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9832   -1.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1457   -1.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2897   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5326   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1457   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522   -1.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5326   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -1.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6130   -1.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4690   -1.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3065   -1.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1625   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196   -3.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -1.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261   -1.9928    0.0000 Fe  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 12  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  6  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54746
>  <DSSTox_CID>
20478
>  <DSSTox_Generic_SID>
40478
>  <DSSTox_FileID>
429_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H22FeO14
>  <STRUCTURE_MolecularWeight>
446.1397
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ferrous Gluconate
>  <TestSubstance_CASRN>
299-29-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
iron(2+) bis[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate]
>  <STRUCTURE_SMILES>
O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(O[Fe]OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O)=O
>  <STRUCTURE_InChI>
InChI=1/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1/f2C6H11O7.Fe/q2*-1;m
>  <STRUCTURE_InChIKey>
VRIVJOXICYMTAG-SHGLUBCXDK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-325
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-325
$$$$
 14 13  0  0  1  0  0  0  0  0999 V2000
    2.3010   -3.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534   -1.9880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2039   -2.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    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  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
54747
>  <DSSTox_CID>
16758
>  <DSSTox_Generic_SID>
36758
>  <DSSTox_FileID>
430_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H18N4O2
>  <STRUCTURE_MolecularWeight>
202.2541
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Asymmetric Dimethylarginine (ADMA)
>  <TestSubstance_CASRN>
63937-30-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
N5-[(dimethylamino)(imino)methyl]-L-ornithine
>  <STRUCTURE_SMILES>
N=C(N(C)C)NCCC[C@H](N)C(O)=O
>  <STRUCTURE_Parent_SMILES>
N=C(N(C)C)NCCC[C@H](N)C(O)=O
>  <STRUCTURE_InChI>
InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1/f/h10-11,13H
>  <STRUCTURE_InChIKey>
YDGMGEXADBMOMJ-GNCCJFBBDQ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-377
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-377
$$$$
 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
    3.3095   -2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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>
54748
>  <DSSTox_CID>
16760
>  <DSSTox_Generic_SID>
36760
>  <DSSTox_FileID>
431_ARYEXP_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>
E-MEXP-390;E-GEOD-8057
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-390;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8057
$$$$
 34 37  0  0  1  0  0  0  0  0999 V2000
    6.9195   -3.9969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6207   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -2.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2298   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -2.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3219   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -2.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3219   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -2.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7758   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -5.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772   -5.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734   -6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -5.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5517   -4.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -5.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -1.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  6  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  6  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  6  0  0  0
 10 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  1  0  0  0
 11 27  1  6  0  0  0
 12 26  1  0  0  0  0
 13 18  1  6  0  0  0
 15 21  2  0  0  0  0
 15 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 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>
54749
>  <DSSTox_CID>
3645
>  <DSSTox_Generic_SID>
23645
>  <DSSTox_FileID>
432_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-MEXP-434;E-MEXP-1528
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-434;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1528
$$$$
 40 44  0  0  0  0  0  0  0  0999 V2000
   20.0141   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1520   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0141   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1520   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -7.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -9.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7768   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7768   -9.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389   -7.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389   -9.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352   -7.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973   -9.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352   -9.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973   -5.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5557   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5557   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3954   -2.0081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6936   -3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8538   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1520    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448   -6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -7.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -7.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -8.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -9.7281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726  -11.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -8.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <DSSTox_RID>
54750
>  <DSSTox_CID>
20530
>  <DSSTox_Generic_SID>
40530
>  <DSSTox_FileID>
433_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H26ClFN4O4S
>  <STRUCTURE_MolecularWeight>
581.0575
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lapatinib
>  <TestSubstance_CASRN>
231277-92-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-(2-{[(methylsulfonyl)methyl]amino}ethyl)furan-2-yl]quinazolin-4-amine
>  <STRUCTURE_SMILES>
ClC1=C(OCC4=CC(F)=CC=C4)C=CC(NC2=NC=NC3=CC=C(C5=CC=C(CCNCS(=O)(C)=O)O5)C=C23)=C1
>  <STRUCTURE_Parent_SMILES>
ClC1=C(OCC4=CC(F)=CC=C4)C=CC(NC2=NC=NC3=CC=C(C5=CC=C(CCNCS(=O)(C)=O)O5)C=C23)=C1
>  <STRUCTURE_InChI>
InChI=1/C29H26ClFN4O4S/c1-40(36,37)18-32-12-11-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-17-33-26)35-22-6-9-28(25(30)15-22)38-16-19-3-2-4-21(31)13-19/h2-10,13-15,17,32H,11-12,16,18H2,1H3,(H,33,34,35)/f/h35H
>  <STRUCTURE_InChIKey>
NPXCIGCUSWLZIQ-CSKMVECVCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-440
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-440
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
54751
>  <DSSTox_CID>
3270
>  <DSSTox_Generic_SID>
23270
>  <DSSTox_FileID>
434_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H11N5
>  <STRUCTURE_MolecularWeight>
129.1636
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Metformin
>  <TestSubstance_CASRN>
657-24-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N,N-dimethylimidodicarbonimidic diamide
>  <STRUCTURE_SMILES>
CN(C)C(=N)NC(N)=N
>  <STRUCTURE_Parent_SMILES>
CN(C)C(=N)NC(N)=N
>  <STRUCTURE_InChI>
InChI=1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h5,7-8H,6H2
>  <STRUCTURE_InChIKey>
XZWYZXLIPXDOLR-WXQAPKLBCT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-490
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-490
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54752
>  <DSSTox_Generic_SID>
39702
>  <DSSTox_FileID>
435_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interferon-alpha (IFN-Alpha) 2a
>  <TestSubstance_CASRN>
76543-88-9
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
peptide horomone implicated in the regulation of food intake and energy balance
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-714
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-714
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    2.3037   -1.9950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1564    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.3269    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54753
>  <DSSTox_CID>
4217
>  <DSSTox_Generic_SID>
24217
>  <DSSTox_FileID>
436_ARYEXP_v1a
>  <STRUCTURE_Formula>
NO3
>  <STRUCTURE_MolecularWeight>
62.0054
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nitrate
>  <TestSubstance_CASRN>
14797-65-0
>  <TestSubstance_Description>
unspecified or multiple forms
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
nitrate
>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O
>  <STRUCTURE_InChI>
InChI=1/NO3/c2-1(3)4/q-1
>  <STRUCTURE_InChIKey>
NHNBFGGVMKEFGY-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-729
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-729
$$$$
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.1995   -1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -3.9360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.8378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9939   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -5.3396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3686   -6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -4.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -6.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -7.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -2.2574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7836   -3.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831   -3.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2710   -3.6610    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1682   -4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4705   -4.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -3.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5940   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4911   -1.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7630   -5.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  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
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54754
>  <DSSTox_CID>
17691
>  <DSSTox_Generic_SID>
37691
>  <DSSTox_FileID>
437_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H39N5O6
>  <STRUCTURE_MolecularWeight>
493.5964
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Syringolin A (sylA)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-[(1-{[(3E,9Z)-5-isopropyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]carbamoyl}-2-methylpropyl)carbamoyl]valine
>  <STRUCTURE_SMILES>
O=C(/C=C/C(N1)C(C)C)NCC/C=C\C(NC(C(C(C)C)NC(NC(C(C)C)C(O)=O)=O)=O)C1=O
>  <STRUCTURE_Parent_SMILES>
O=C(/C=C/C(N1)C(C)C)NCC/C=C\C(NC(C(C(C)C)NC(NC(C(C)C)C(O)=O)=O)=O)C1=O
>  <STRUCTURE_InChI>
InChI=1/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7-,11-10+/f/h25-29,33H
>  <STRUCTURE_InChIKey>
RUWSLQOIGKYPEZ-PRIOBQQODL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-739
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-739
$$$$
 17 19  0  0  0  0  0  0  0  0999 V2000
    5.7502   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -2.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046   -0.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -2.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -3.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54755
>  <DSSTox_CID>
12630
>  <DSSTox_Generic_SID>
32630
>  <DSSTox_FileID>
438_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H11N5
>  <STRUCTURE_MolecularWeight>
225.2492
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Benzyladenine
>  <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>
E-MEXP-749;E-MEXP-1573;E-MEXP-689;E-GEOD-1766
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-749;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1573;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-689;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1766
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54756
>  <DSSTox_Generic_SID>
40460
>  <DSSTox_FileID>
439_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Dickkopf 1 Protein (DKK1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-759
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-759
$$$$
  7  4  0  0  0  0  0  0  0  0999 V2000
    1.3285   -1.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -2.8377    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3285   -0.1777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8197    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.6118   -3.0125    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54757
>  <DSSTox_CID>
9701
>  <DSSTox_Generic_SID>
29701
>  <DSSTox_FileID>
440_ARYEXP_v1a
>  <STRUCTURE_Formula>
K2O4S
>  <STRUCTURE_MolecularWeight>
174.2592
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium Sulfate
>  <TestSubstance_CASRN>
7778-80-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dipotassium sulfate
>  <STRUCTURE_SMILES>
O=S([O-])([O-])=O.[K+].[K+]
>  <STRUCTURE_InChI>
InChI=1/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2K.O4S/q2m;-2
>  <STRUCTURE_InChIKey>
OTYBMLCTZGSZBG-MVFOFPIZCL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-828
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-828
$$$$
  5  3  0  0  0  0  0  0  0  0999 V2000
    1.3252   -1.1339    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9831   -2.3004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.1479    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54758
>  <DSSTox_CID>
9692
>  <DSSTox_Generic_SID>
29692
>  <DSSTox_FileID>
441_ARYEXP_v1a
>  <STRUCTURE_Formula>
KNO3
>  <STRUCTURE_MolecularWeight>
101.1032
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium Nitrate
>  <TestSubstance_CASRN>
7757-79-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
potassium nitrate
>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O.[K+]
>  <STRUCTURE_InChI>
InChI=1/K.NO3/c;2-1(3)4/q+1;-1
>  <STRUCTURE_InChIKey>
FGIUAXJPYTZDNR-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-828;E-GEOD-7631;E-GEOD-9148
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-828;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7631;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9148
$$$$
  9  6  0  0  0  0  0  0  0  0999 V2000
    3.5888   -1.3091    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.1488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9859   -2.3064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9948    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1577    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2373   -1.2734    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9052   -2.4222    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9104   -1.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.1158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54759
>  <DSSTox_CID>
19719
>  <DSSTox_Generic_SID>
39719
>  <DSSTox_FileID>
442_ARYEXP_v1a
>  <STRUCTURE_Formula>
CaN2O6
>  <STRUCTURE_MolecularWeight>
164.0878
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Calcium nitrate
>  <TestSubstance_CASRN>
10124-37-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
calcium dinitrate
>  <STRUCTURE_SMILES>
[O-][N+]([O-])=O.[O-][N+]([O-])=O.[Ca+2]
>  <STRUCTURE_InChI>
InChI=1/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1
>  <STRUCTURE_InChIKey>
ZCCIPPOKBCJFDN-UHFFFAOYAF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-828
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-828
$$$$
 22 25  0  0  0  0  0  0  0  0999 V2000
    3.6681    7.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    6.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9489    8.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    8.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4243    8.4169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    7.2943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2699    7.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2699   10.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    4.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9277    4.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   11.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  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  9  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  7  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  1  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54760
>  <DSSTox_CID>
3573
>  <DSSTox_Generic_SID>
23573
>  <DSSTox_FileID>
443_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H21NO4
>  <STRUCTURE_MolecularWeight>
303.3529
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Scopolamine
>  <TestSubstance_CASRN>
51-34-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2R)-3-hydroxy-2-phenylpropanoate
>  <STRUCTURE_SMILES>
O=C([C@H]([C@]4=CC=CC=C4)CO)O[C@@H]2C[C@@H]3[C@H]1O[C@H]1[C@@H](N3C)C2
>  <STRUCTURE_Parent_SMILES>
O=C([C@H]([C@]4=CC=CC=C4)CO)O[C@@H]2C[C@@H]3[C@H]1O[C@H]1[C@@H](N3C)C2
>  <STRUCTURE_InChI>
InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m0/s1
>  <STRUCTURE_InChIKey>
STECJAGHUSJQJN-WGGGBPLMBR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-920
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-920
$$$$
  9  8  0  0  1  0  0  0  0  0999 V2000
    4.6020   -1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -2.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.6681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4731   -2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54761
>  <DSSTox_CID>
20548
>  <DSSTox_Generic_SID>
40548
>  <DSSTox_FileID>
444_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H11NO2S
>  <STRUCTURE_MolecularWeight>
149.2113
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methionine
>  <TestSubstance_CASRN>
63-68-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
L-methionine
>  <STRUCTURE_SMILES>
O=C(O)[C@H](CCSC)N
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](CCSC)N
>  <STRUCTURE_InChI>
InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H
>  <STRUCTURE_InChIKey>
FFEARJCKVFRZRR-XWEZEGGSDQ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-998
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-998
$$$$
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3086   -6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -6.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -8.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -6.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -8.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -7.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -4.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -2.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
54762
>  <DSSTox_CID>
20631
>  <DSSTox_Generic_SID>
40631
>  <DSSTox_FileID>
445_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H13N5O
>  <STRUCTURE_MolecularWeight>
219.2431
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
trans-Zeatin
>  <TestSubstance_CASRN>
1637-39-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
>  <STRUCTURE_SMILES>
OC/C(C)=C([H])/CNC1=NC=NC2=C1N=CN2
>  <STRUCTURE_Parent_SMILES>
OC/C(C)=C([H])/CNC1=NC=NC2=C1N=CN2
>  <STRUCTURE_InChI>
InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/f/h11,13H
>  <STRUCTURE_InChIKey>
UZKQTCBAMSWPJD-IQJMLFGSDN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-NASC-75
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-75
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54763
>  <DSSTox_Generic_SID>
40493
>  <DSSTox_FileID>
446_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Heregulin B1 (HRG)
>  <TestSubstance_CASRN>
155646-83-6
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-106;E-GEOD-6521
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-106;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6521
$$$$
 33 35  0  0  0  0  0  0  0  0999 V2000
    1.1631   -7.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -1.1631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095   -3.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9095   -5.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -5.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -7.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -6.6446    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8195   -8.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   -1.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -7.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -7.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -5.4240    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 21  2  0  0  0  0
 16 26  2  0  0  0  0
 16 25  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 23 28  2  0  0  0  0
 24 26  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54764
>  <DSSTox_CID>
19744
>  <DSSTox_Generic_SID>
39744
>  <DSSTox_FileID>
447_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H13N4NaO6S2
>  <STRUCTURE_MolecularWeight>
492.4602
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ferrozine
>  <TestSubstance_CASRN>
69898-45-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate
>  <STRUCTURE_SMILES>
[O-]S(C(C=C3)=CC=C3C1=NN=C(C2=NC=CC=C2)N=C1C4=CC=C(C=C4)S(=O)(O)=O)(=O)=O.[Na+]
>  <STRUCTURE_Parent_SMILES>
OS(C(C=C3)=CC=C3C1=NN=C(C2=NC=CC=C2)N=C1C4=CC=C(C=C4)S(=O)(O)=O)(=O)=O
>  <STRUCTURE_InChI>
InChI=1/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1/fC20H13N4O6S2.Na/h25H;/q-1;m
>  <STRUCTURE_InChIKey>
ZGVNYCXXBQPDPQ-TYARESFWCZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-120
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-120
$$$$
 29 32  0  0  1  0  0  0  0  0999 V2000
    6.8728   -6.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6987   -6.7583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8728   -4.7537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1233   -6.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -6.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6987   -8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233   -4.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6987   -4.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061   -5.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -6.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5628   -4.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -8.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -6.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -5.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -8.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -5.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -7.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   -7.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   -2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833   -0.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54765
>  <DSSTox_CID>
2726
>  <DSSTox_Generic_SID>
22726
>  <DSSTox_FileID>
448_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H30O4
>  <STRUCTURE_MolecularWeight>
358.4712
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Canrenoate
>  <TestSubstance_CASRN>
4138-96-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
>  <STRUCTURE_SMILES>
OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C
>  <STRUCTURE_Parent_SMILES>
OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C
>  <STRUCTURE_InChI>
InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1/f/h24H
>  <STRUCTURE_InChIKey>
PBKZPPIHUVSDNM-LMSWTUBMDW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-229
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-229
$$$$
 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
    4.6093   -5.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6093   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -3.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3047   -3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.3177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    0.0000   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -3.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -5.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060   -9.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -9.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -7.9777    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  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 19  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
54766
>  <DSSTox_CID>
2987
>  <DSSTox_Generic_SID>
22987
>  <DSSTox_FileID>
449_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-TABM-43
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-43
$$$$
 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.3036    0.0000 Cl  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>
54767
>  <DSSTox_CID>
682
>  <DSSTox_Generic_SID>
20682
>  <DSSTox_FileID>
450_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6Cl6
>  <STRUCTURE_MolecularWeight>
284.7822
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Hexachlorobenzene (HCB)
>  <TestSubstance_CASRN>
118-74-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
hexachlorobenzene
>  <STRUCTURE_SMILES>
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
>  <STRUCTURE_InChIKey>
CKAPSXZOOQJIBF-UHFFFAOYAV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-15
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-15
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.1491   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -6.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -6.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -6.6806    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54768
>  <DSSTox_CID>
20567
>  <DSSTox_Generic_SID>
40567
>  <DSSTox_FileID>
451_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H16
>  <STRUCTURE_MolecularWeight>
136.234
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Ocimene
>  <TestSubstance_CASRN>
3779-61-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; structure shown E-beta-ocimene
>  <STRUCTURE_ChemicalName_IUPAC>
(3E)-3,7-dimethylocta-1,3,6-triene
>  <STRUCTURE_SMILES>
C\C(C=C)=C/C/C=C(C)/C
>  <STRUCTURE_Parent_SMILES>
C\C(C=C)=C/C/C=C(C)/C
>  <STRUCTURE_InChI>
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
>  <STRUCTURE_InChIKey>
IHPKGUQCSIINRJ-CSKARUKUBC
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-899;E-MEXP-901
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-899;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-901
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.9943   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54769
>  <DSSTox_CID>
5692
>  <DSSTox_Generic_SID>
25692
>  <DSSTox_FileID>
452_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H16
>  <STRUCTURE_MolecularWeight>
136.234
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Myrcene
>  <TestSubstance_CASRN>
123-35-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
7-methyl-3-methyleneocta-1,6-diene
>  <STRUCTURE_SMILES>
C(=C)(C=C)CCC=C(C)C
>  <STRUCTURE_Parent_SMILES>
C(=C)(C=C)CCC=C(C)C
>  <STRUCTURE_InChI>
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
>  <STRUCTURE_InChIKey>
UAHWPYUMFXYFJY-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-899
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-899
$$$$
 23 22  0  0  1  0  0  0  0  0999 V2000
   10.4778   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9703   -1.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7968   -1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -1.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2014   -1.3412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3610   -3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -0.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6985    0.0000 H   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
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  1  0  0  0
 15 22  1  6  0  0  0
 16 21  1  1  0  0  0
 16 23  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54770
>  <DSSTox_CID>
20586
>  <DSSTox_Generic_SID>
40586
>  <DSSTox_FileID>
453_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H40O
>  <STRUCTURE_MolecularWeight>
296.531
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Phytol
>  <TestSubstance_CASRN>
150-86-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
>  <STRUCTURE_SMILES>
OC/C=C(C)/CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
>  <STRUCTURE_Parent_SMILES>
OC/C=C(C)/CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
>  <STRUCTURE_InChI>
InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
>  <STRUCTURE_InChIKey>
BOTWFXYSPFMFNR-PYDDKJGSBV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MEXP-782
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-782
$$$$
 34 37  0  0  1  0  0  0  0  0999 V2000
    2.2494   -3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -4.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -3.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9393   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -4.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865   -6.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -4.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -3.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0471   -1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1235   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -2.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -2.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2111   -5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3145   -6.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8179   -3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089   -5.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5280   -3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6156   -4.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7077   -7.2988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7302   -2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  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
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DSSTox_RID>
54771
>  <DSSTox_CID>
20458
>  <DSSTox_Generic_SID>
40458
>  <DSSTox_FileID>
454_ARYEXP_v1a
>  <STRUCTURE_Formula>
C26H23F2N3O3
>  <STRUCTURE_MolecularWeight>
463.4759
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dibenzazepine
>  <TestSubstance_CASRN>
256-96-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N2-[(3,5-difluorophenyl)acetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide
>  <STRUCTURE_SMILES>
O=C1N(C)C(C=CC=C3)=C3C(C=CC=C2)=C2[C@@H]1NC([C@@H](NC(CC4=CC(F)=CC(F)=C4)=O)C)=O
>  <STRUCTURE_Parent_SMILES>
O=C1N(C)C(C=CC=C3)=C3C(C=CC=C2)=C2[C@@H]1NC([C@@H](NC(CC4=CC(F)=CC(F)=C4)=O)C)=O
>  <STRUCTURE_InChI>
InChI=1/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1/f/h29-30H
>  <STRUCTURE_InChIKey>
QSHGISMANBKLQL-VUNYKCJRDF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1276
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1276
$$$$
 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
    7.9865   -1.1867    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3306   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3239   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -0.0659    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.1413    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54772
>  <DSSTox_CID>
4243
>  <DSSTox_Generic_SID>
24243
>  <DSSTox_FileID>
455_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H14Cl2N2
>  <STRUCTURE_MolecularWeight>
257.159
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Cl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl Viologen (MV)
>  <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>
E-ATMX-28;E-GEOD-10464
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-28;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10464
$$$$
  9  4  0  0  0  0  0  0  0  0999 V2000
    2.9332   -2.3245    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -2.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -3.6569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.3245    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3005    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0386   -4.5340    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0305    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
54773
>  <DSSTox_CID>
12079
>  <DSSTox_Generic_SID>
32079
>  <DSSTox_FileID>
456_ARYEXP_v1a
>  <STRUCTURE_Formula>
H4Na2O6W
>  <STRUCTURE_MolecularWeight>
329.8477
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium Tungstate
>  <TestSubstance_CASRN>
10213-10-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium tungstate dihydrate
>  <STRUCTURE_SMILES>
O=[W]([O-])([O-])=O.[Na+].[Na+].O.O
>  <STRUCTURE_InChI>
InChI=1/2Na.2H2O.4O.W/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;/r2Na.O4W.2H2O/c;;1-5(2,3)4;;/h;;;2*1H2/q2*+1;-2;;
>  <STRUCTURE_InChIKey>
WPZFLQRLSGVIAA-JORFGACQAL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2470
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2470
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54774
>  <DSSTox_Generic_SID>
40486
>  <DSSTox_FileID>
457_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Galetin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4984
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4984
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4583   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -5.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -3.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -7.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -7.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -7.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54775
>  <DSSTox_CID>
12437
>  <DSSTox_Generic_SID>
32437
>  <DSSTox_FileID>
458_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H13NO3
>  <STRUCTURE_MolecularWeight>
291.3007
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
NPA
>  <TestSubstance_CASRN>
132-66-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-(1-naphthylcarbamoyl)benzoic acid
>  <STRUCTURE_SMILES>
O=C(O)C1=C(C(NC2=CC=CC3=C2C=CC=C3)=O)C=CC=C1
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=C(C(NC2=CC=CC3=C2C=CC=C3)=O)C=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/f/h19,21H
>  <STRUCTURE_InChIKey>
JXTHEWSKYLZVJC-PXPUHDKACU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3350
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3350
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54776
>  <DSSTox_Generic_SID>
40489
>  <DSSTox_FileID>
459_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
HDM Allergen
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
house dust mite
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1301
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1301
$$$$
 72 75  0  0  1  0  0  0  0  0999 V2000
    5.7249   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -5.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.9713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5902   -6.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -4.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939   -3.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -4.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0114   -5.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -3.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2979   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -6.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -1.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4670   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6016   -1.9943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6016   -0.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4556   -8.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -6.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -7.9426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1633   -7.9426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0114   -8.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -9.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3037  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -8.5787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1519   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -8.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902  -11.9140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8939  -11.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421  -12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670  -10.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4670  -11.9140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2979  -12.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421  -13.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939  -14.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979  -13.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6016  -12.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6016  -13.8910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4670  -14.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633  -15.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114  -16.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939  -15.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309  -15.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7535  -11.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6016   -9.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7535  -14.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5529  -17.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556  -12.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556  -13.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -5.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -5.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7535   -2.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7535   -0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7535   -3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257   -1.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114   -3.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384  -11.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -5.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8882   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0572   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1919   -0.7221    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
  3 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 69  1  6  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 67  1  1  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  1  0  0  0
 12 27  1  0  0  0  0
 12 59  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 66  1  1  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  1  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  2  0  0  0  0
 26 31  1  0  0  0  0
 26 60  1  1  0  0  0
 27 34  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 68  1  1  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  1  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 35 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 39  1  0  0  0  0
 37 57  1  1  0  0  0
 38 39  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 40 54  1  1  0  0  0
 41 46  1  0  0  0  0
 41 42  1  6  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 51  2  0  0  0  0
 46 47  1  0  0  0  0
 46 53  2  0  0  0  0
 47 48  1  0  0  0  0
 47 55  1  6  0  0  0
 48 52  1  0  0  0  0
 49 50  2  0  0  0  0
 49 52  1  0  0  0  0
 50 51  1  0  0  0  0
 52 56  1  6  0  0  0
 57 58  1  0  0  0  0
 62 65  1  0  0  0  0
 63 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
>  <DSSTox_RID>
54777
>  <DSSTox_CID>
20599
>  <DSSTox_Generic_SID>
40599
>  <DSSTox_FileID>
460_ARYEXP_v1a
>  <STRUCTURE_Formula>
C53H83NO14
>  <STRUCTURE_MolecularWeight>
958.2244
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
RAD001 (Everolimus)
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-1413;E-GEOD-6610
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1413;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6610
$$$$
 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>
54778
>  <DSSTox_CID>
17641
>  <DSSTox_Generic_SID>
40444
>  <DSSTox_FileID>
461_ARYEXP_v1a
>  <STRUCTURE_Formula>
C64H106N8O41
>  <STRUCTURE_MolecularWeight>
1643.5554
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
Chitin Octamer
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <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>
E-GEOD-2538
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2538
$$$$
 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>
54779
>  <DSSTox_CID>
17641
>  <DSSTox_Generic_SID>
40450
>  <DSSTox_FileID>
462_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H15NO6
>  <STRUCTURE_MolecularWeight>
221.2078
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
Crab Shell Chitin
>  <TestSubstance_CASRN>
1398-61-4
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
polymer of 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>
E-GEOD-2538
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2538
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.3090    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -0.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
54780
>  <DSSTox_CID>
6296
>  <DSSTox_Generic_SID>
26296
>  <DSSTox_FileID>
463_ARYEXP_v1a
>  <STRUCTURE_Formula>
H2O
>  <STRUCTURE_MolecularWeight>
18.0153
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Water
>  <TestSubstance_CASRN>
7732-18-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
water
>  <STRUCTURE_SMILES>
O
>  <STRUCTURE_InChI>
InChI=1/H2O/h1H2
>  <STRUCTURE_InChIKey>
XLYOFNOQVPJJNP-UHFFFAOYAF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2538
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2538
$$$$
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4535   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -3.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -3.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -1.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -3.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -1.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -3.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -7.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  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 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
54781
>  <DSSTox_CID>
20549
>  <DSSTox_Generic_SID>
40549
>  <DSSTox_FileID>
464_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H14N4O2
>  <STRUCTURE_MolecularWeight>
222.2438
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Isobutylmethylxanthine
>  <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>
E-GEOD-3306;E-GEOD-1123
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3306;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1123
$$$$
 23 26  0  0  1  0  0  0  0  0999 V2000
    4.9890   -3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -1.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -1.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -5.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -5.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9387   -5.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -7.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5858   -7.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -8.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -8.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -6.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -9.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -8.0744    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -8.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272   -2.5039    0.0000 Br  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
 11  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54782
>  <DSSTox_CID>
20403
>  <DSSTox_Generic_SID>
40403
>  <DSSTox_FileID>
465_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H11BrN5O6P
>  <STRUCTURE_MolecularWeight>
408.102
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
8-Bromo-cyclic AMP
>  <TestSubstance_CASRN>
23583-48-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
>  <STRUCTURE_SMILES>
NC1=NC=NC2=C1N=C(Br)N2[C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O
>  <STRUCTURE_Parent_SMILES>
NC1=NC=NC2=C1N=C(Br)N2[C@@H]3O[C@H](CO4)[C@@H](OP4(O)=O)[C@H]3O
>  <STRUCTURE_InChI>
InChI=1/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1/f/h18H,12H2
>  <STRUCTURE_InChIKey>
DVKQVRZMKBDMDH-PQHKQXMGDQ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-3306
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3306
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54783
>  <DSSTox_Generic_SID>
40559
>  <DSSTox_FileID>
466_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Neuromedin U
>  <TestSubstance_CASRN>
117505-80-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1791
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1791
$$$$
 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>
54784
>  <DSSTox_CID>
20394
>  <DSSTox_Generic_SID>
40394
>  <DSSTox_FileID>
467_ARYEXP_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>
E-GEOD-1809
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1809
$$$$
 15 12  0  0  1  0  0  0  0  0999 V2000
    9.2802   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1434   -3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -1.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -3.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   -0.3954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   -3.7071    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 10  1  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
54785
>  <DSSTox_CID>
20562
>  <DSSTox_Generic_SID>
40562
>  <DSSTox_FileID>
468_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H19Cl2N3O2
>  <STRUCTURE_MolecularWeight>
260.1614
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-iminoethyl-L-lysine dihydrochloride(L-NIL.2HCl)
>  <TestSubstance_CASRN>
159190-45-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N6-ethanimidoyl-L-lysine dihydrochloride
>  <STRUCTURE_SMILES>
O=C(O)[C@H](CCCCNC(C)=N)N.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](CCCCNC(C)=N)N
>  <STRUCTURE_InChI>
InChI=1/C8H17N3O2.2ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);2*1H/t7-;;/m0../s1/f/h9,11-12H;;
>  <STRUCTURE_InChIKey>
OQIBCXRAFAHXMM-KFSRUMGSDK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1809
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1809
$$$$
 10 11  0  0  0  0  0  0  0  0999 V2000
    3.4557   -4.0992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -4.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -0.1394    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  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 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>
54786
>  <DSSTox_CID>
810
>  <DSSTox_Generic_SID>
20810
>  <DSSTox_FileID>
469_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H4N4S
>  <STRUCTURE_MolecularWeight>
152.1771
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-412;E-GEOD-11582
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-412;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582
$$$$
 28 27  0  0  0  0  0  0  0  0999 V2000
    6.0950   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   -4.0041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9471   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -6.4094    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    3.4438  -10.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -9.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -9.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -7.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438  -11.3428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2959   -7.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -9.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -8.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3428   -8.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6660   -8.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -6.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044  -10.0718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3428   -6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -8.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606   -6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606   -8.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54787
>  <DSSTox_CID>
20561
>  <DSSTox_Generic_SID>
40561
>  <DSSTox_FileID>
470_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H12CrN3O6
>  <STRUCTURE_MolecularWeight>
418.3005
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Niacin Bound Chromium (chromium nictinate)
>  <TestSubstance_CASRN>
64452-96-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
chromium(3+) tripyridine-3-carboxylate
>  <STRUCTURE_SMILES>
O=C([O-])C1=CN=CC=C1.O=C([O-])C2=CN=CC=C2.O=C([O-])C3=CN=CC=C3.[Cr+3]
>  <STRUCTURE_InChI>
InChI=1/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3/f3C6H4NO2.Cr/q3*-1;m
>  <STRUCTURE_InChIKey>
MSPQQAUTCRWLGR-CDNMZDIZCD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4420
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4420
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54788
>  <DSSTox_Generic_SID>
40584
>  <DSSTox_FileID>
471_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
PGC-1alpha
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4330
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4330
$$$$
 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1581   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4227   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5808   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7389   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400   -5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7389   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -4.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1 20  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54789
>  <DSSTox_CID>
20628
>  <DSSTox_Generic_SID>
40628
>  <DSSTox_FileID>
472_ARYEXP_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 conjugate 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>
E-GEOD-4671;E-GEOD-11384;E-GEOD-1580;E-GEOD-1594;E-GEOD-6518;E-GEOD-8683
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4671;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11384;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1580;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1594;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6518;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8683
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54790
>  <DSSTox_Generic_SID>
40467
>  <DSSTox_FileID>
473_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Edema Toxin (EdTx)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4712;E-GEOD-9184
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4712;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9184
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54791
>  <DSSTox_Generic_SID>
40596
>  <DSSTox_FileID>
474_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Protective Antigen
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4712
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4712
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54792
>  <DSSTox_Generic_SID>
40600
>  <DSSTox_FileID>
475_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Ragweed Pollen Protein Plus Alum
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-483
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-483
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54793
>  <DSSTox_Generic_SID>
40490
>  <DSSTox_FileID>
476_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Hedge Hog Agonist
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-4936
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4936
$$$$
 28 31  0  0  1  0  0  0  0  0999 V2000
    6.9305   -2.6318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4762   -4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4762   -5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -3.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6167   -3.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7681   -4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1807   -2.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6167   -6.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   -4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -3.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5864   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -6.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -5.9765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4762   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8694   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -5.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -5.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660   -4.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  1  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  1  0  0  0
  3 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  6  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  1  0  0  0
 27 28  3  0  0  0  0
M  END
>  <DSSTox_RID>
54794
>  <DSSTox_CID>
17262
>  <DSSTox_Generic_SID>
37262
>  <DSSTox_FileID>
477_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H31NO2
>  <STRUCTURE_MolecularWeight>
341.487
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Pregnenolone 16alpha-carbonite
>  <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>
E-GEOD-4959
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4959
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54795
>  <DSSTox_Generic_SID>
40483
>  <DSSTox_FileID>
478_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Follicle-Stimulating Hormone
>  <TestSubstance_CASRN>
9002-68-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-509
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.3518   -4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -5.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -5.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -6.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -8.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734   -6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -8.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -7.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -4.9578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -8.0334    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54796
>  <DSSTox_CID>
20383
>  <DSSTox_Generic_SID>
40383
>  <DSSTox_FileID>
479_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H12Cl2N4O
>  <STRUCTURE_MolecularWeight>
335.188
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1-(2,4-dichlorobenzyl)-1H-indazole-3-carbohydrazide (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>
Treatment
>  <Experiment_Accession>
E-GEOD-5131
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5131
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    4.5953   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -1.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -3.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54797
>  <DSSTox_CID>
20451
>  <DSSTox_Generic_SID>
40451
>  <DSSTox_FileID>
480_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H9N3O2
>  <STRUCTURE_MolecularWeight>
131.1332
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Creatine
>  <TestSubstance_CASRN>
57-00-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-carbamimidoyl-N-methylglycine
>  <STRUCTURE_SMILES>
N=C(N)N(C)CC(O)=O
>  <STRUCTURE_Parent_SMILES>
N=C(N)N(C)CC(O)=O
>  <STRUCTURE_InChI>
InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2
>  <STRUCTURE_InChIKey>
CVSVTCORWBXHQV-FVNFBLHMCI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5140;E-GEOD-857
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5140;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-857
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54798
>  <DSSTox_Generic_SID>
40358
>  <DSSTox_FileID>
481_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Activin A
>  <TestSubstance_CASRN>
104625-48-1
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5232
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5232
$$$$
 13 14  0  0  0  0  0  0  0  0999 V2000
    2.6638   -3.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  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
  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>
54799
>  <DSSTox_CID>
5703
>  <DSSTox_Generic_SID>
25703
>  <DSSTox_FileID>
482_ARYEXP_v1a
>  <STRUCTURE_Formula>
C11H7NS
>  <STRUCTURE_MolecularWeight>
185.245
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Alpha-naphylisothiocyanate (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>
Treatment
>  <Experiment_Accession>
E-GEOD-5509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509
$$$$
 95 99  0  0  1  0  0  0  0  0999 V2000
   27.6137  -10.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6137  -11.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6592  -12.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6740  -11.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6740  -10.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685  -12.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -9.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6125  -11.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125  -10.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -9.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810  -12.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188  -11.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0873  -12.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3628  -12.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006  -11.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -12.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069  -11.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9446  -12.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0824  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2509  -12.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2509  -13.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1131  -14.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446  -13.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069  -14.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069  -15.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9754  -16.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1131  -15.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -16.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -17.6199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886  -11.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571  -12.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949  -11.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8634  -12.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0012  -11.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697  -12.3923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3074  -11.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4452  -12.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7502  -12.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4452  -13.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697  -13.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3074  -14.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3074  -15.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4760  -16.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697  -16.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0012  -10.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949  -10.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571   -9.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571   -8.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886  -10.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571  -13.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0824  -10.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069  -10.4243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9446   -9.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691   -9.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -13.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -11.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251  -10.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188  -10.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -9.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -9.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0566   -8.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2251   -7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3628   -8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5006   -7.8413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691   -8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -7.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -7.8721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4748   -8.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -7.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -8.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -6.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -6.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -5.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -5.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -4.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5818   -3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -2.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -4.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9606  -17.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3161  -17.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691  -18.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  6  0  0  0
  3  4  1  0  0  0  0
  4 43  2  0  0  0  0
  4  5  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
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 63  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 62  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 60  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 61  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  2  0  0  0  0
 25 26  1  1  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 93  2  0  0  0  0
 34 94  2  0  0  0  0
 34 95  1  0  0  0  0
 35 36  1  0  0  0  0
 36 55  2  0  0  0  0
 36 37  1  0  0  0  0
 37 51  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 50  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  1  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  6  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 66 64  1  6  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 72  1  0  0  0  0
 71 79  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 78  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
 78 80  2  0  0  0  0
 78 81  1  0  0  0  0
 82 81  1  6  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 83 87  1  0  0  0  0
 84 85  2  0  0  0  0
 84 86  1  0  0  0  0
 87 88  2  0  0  0  0
 87 92  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
M  END
>  <DSSTox_RID>
54800
>  <DSSTox_CID>
20434
>  <DSSTox_Generic_SID>
40434
>  <DSSTox_FileID>
483_ARYEXP_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>
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_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>
E-GEOD-5509;E-GEOD-3644
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3644
$$$$
 13 13  0  0  0  0  0  0  0  0999 V2000
    5.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.6605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7563   -2.6605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7563   -3.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103   -1.9902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54801
>  <DSSTox_CID>
523
>  <DSSTox_Generic_SID>
20523
>  <DSSTox_FileID>
484_ARYEXP_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>
E-GEOD-5509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    3.4575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54802
>  <DSSTox_CID>
5608
>  <DSSTox_Generic_SID>
25608
>  <DSSTox_FileID>
485_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H5NO
>  <STRUCTURE_MolecularWeight>
59.0672
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-methylformamide (NMF)
>  <TestSubstance_CASRN>
123-39-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-methylformamide
>  <STRUCTURE_SMILES>
O=CNC
>  <STRUCTURE_Parent_SMILES>
O=CNC
>  <STRUCTURE_InChI>
InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H
>  <STRUCTURE_InChIKey>
ATHHXGZTWNVVOU-TULZNQERCH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5509
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54803
>  <DSSTox_Generic_SID>
40417
>  <DSSTox_FileID>
486_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
AntiCD80/86 mAb
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-582
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-582
$$$$
 65 70  0  0  0  0  0  0  0  0999 V2000
    0.0149   -7.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -7.1458    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -8.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -9.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105  -13.5785    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1950  -12.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265  -14.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795  -13.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635  -14.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -9.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065  -10.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -9.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538  -10.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -9.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0028   -8.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -9.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -8.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -4.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289  -11.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166  -11.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039  -10.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564  -10.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105   -2.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -2.9415    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8635   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530   -7.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0975   -9.2999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3455   -7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752   -8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787  -10.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725  -11.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571  -13.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525  -14.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329  -13.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375  -14.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7113  -10.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324  -11.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073   -5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4987   -4.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571   -3.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -3.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -8.1263    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -0.1188    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.2990    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.5126    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   11.0233   -0.0594    0.0000 Cl  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
  2  4  2  0  0  0  0
  2 45  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 51  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 61  1  0  0  0  0
 12 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 61  1  0  0  0  0
 13 21  2  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 14 28  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 18 31  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  2  0  0  0  0
 26 36  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 57  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 55  1  0  0  0  0
 42 44  1  0  0  0  0
 42 53  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <DSSTox_RID>
54804
>  <DSSTox_CID>
20408
>  <DSSTox_Generic_SID>
40408
>  <DSSTox_FileID>
487_ARYEXP_v1a
>  <STRUCTURE_Formula>
C48H56Cl4MnN12
>  <STRUCTURE_MolecularWeight>
997.7887
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
AEOL 10150
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
{2,2',2'',2'''-(porphyrin-5,10,15,20-tetrayl-k2N21,N23)tetrakis[1,3-diethyl-1H-imidazol-3-iumato(2-)]}manganese(4+) tetrachloride
>  <STRUCTURE_SMILES>
CC[N+]1=C(/C2=C7/N=C(C=C7)/C(C9=[N+](CC)C=CN9CC)=C6\N4\C(C=C6)=C(C%10=[N+](CC)C=CN%10CC)/C8=N\C(C=C8)=C(C5=[N+](CC)C=CN5CC)/C3=CC=C2N3[Mn]4)N(CC)C=C1.[Cl-].[Cl-].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/C48H56N12.4ClH.Mn/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6;;;;;/h17-32H,9-16H2,1-8H3;4*1H;/q+2;;;;;+2/p-4/fC48H56N12.4Cl.Mn/h;4*1h;/qm;4*-1;m/rC48H56MnN12.4ClH/c1-9-52-25-26-53(10-2)45(52)41-33-17-18-34(50-33)42(46-54(11-3)27-28-55(46)12-4)39-23-24-40-44(48-58(15-7)31-32-59(48)16-8)36-20-19-35(51-36)43(47-56(13-5)29-30-57(47)14-6)38-22-21-37(41)60(38)49-61(39)40;;;;/h17-32H,9-16H2,1-8H3;4*1H/q+4;;;;/p-4/b41-33+,41-37+,42-34+,42-39+,43-35+,43-38+,44-36+,44-40+;;;;/fC48H56MnN12.4Cl/h;4*1h/qm;4*-1
>  <STRUCTURE_InChIKey>
WFLACWNXPGXTDK-LUMPLRPMDB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-63
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-63
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.9956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -1.9956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.3260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.6652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1796    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
54805
>  <DSSTox_CID>
5371
>  <DSSTox_Generic_SID>
25371
>  <DSSTox_FileID>
488_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2HBrClF3
>  <STRUCTURE_MolecularWeight>
197.3815
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Halothane
>  <TestSubstance_CASRN>
151-67-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-bromo-2-chloro-1,1,1-trifluoroethane
>  <STRUCTURE_SMILES>
FC(F)(F)C(Cl)Br
>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C(Cl)Br
>  <STRUCTURE_InChI>
InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H
>  <STRUCTURE_InChIKey>
BCQZXOMGPXTTIC-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6433;E-GEOD-752;E-GEOD-357;E-GEOD-2982
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6433;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-752;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-357;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2982
$$$$
 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>
54806
>  <DSSTox_CID>
1602
>  <DSSTox_Generic_SID>
21602
>  <DSSTox_FileID>
489_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H32O2
>  <STRUCTURE_MolecularWeight>
256.4241
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Palmitate
>  <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>
E-GEOD-6766
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6766
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54807
>  <DSSTox_Generic_SID>
40574
>  <DSSTox_FileID>
490_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Ovalbumin
>  <TestSubstance_CASRN>
9006-59-1
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6858
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6858
$$$$
 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -3.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -4.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.3030    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54808
>  <DSSTox_CID>
20439
>  <DSSTox_Generic_SID>
40439
>  <DSSTox_FileID>
491_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-7035;E-GEOD-4127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7035;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127
$$$$
 18 19  0  0  0  0  0  0  0  0999 V2000
    6.8972   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -0.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -0.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -4.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -3.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -5.9948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54809
>  <DSSTox_CID>
20554
>  <DSSTox_Generic_SID>
40554
>  <DSSTox_FileID>
492_ARYEXP_v1a
>  <STRUCTURE_Formula>
C13H17ClN2O2
>  <STRUCTURE_MolecularWeight>
268.7393
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Moclobemide
>  <TestSubstance_CASRN>
71320-77-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
>  <STRUCTURE_SMILES>
O=C(NCCN2CCOCC2)C1=CC=C(Cl)C=C1
>  <STRUCTURE_Parent_SMILES>
O=C(NCCN2CCOCC2)C1=CC=C(Cl)C=C1
>  <STRUCTURE_InChI>
InChI=1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/f/h15H
>  <STRUCTURE_InChIKey>
YHXISWVBGDMDLQ-YAQRNVERCS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-857
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-857
$$$$
 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6095   -1.9828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7529   -1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -0.6440    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0799   -0.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331   -2.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -1.9683    0.0000 Na  0  3  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 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54810
>  <DSSTox_CID>
20547
>  <DSSTox_Generic_SID>
40547
>  <DSSTox_FileID>
493_ARYEXP_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>
E-MEXP-1083
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1083
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.1503   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54811
>  <DSSTox_CID>
4693
>  <DSSTox_Generic_SID>
24693
>  <DSSTox_FileID>
494_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H10O2
>  <STRUCTURE_MolecularWeight>
90.121
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
tert-Butyl Hydroperoxide
>  <TestSubstance_CASRN>
75-91-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
tert-butyl hydroperoxide
>  <STRUCTURE_SMILES>
C(C)(C)(C)OO
>  <STRUCTURE_Parent_SMILES>
C(C)(C)(C)OO
>  <STRUCTURE_InChI>
InChI=1/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
>  <STRUCTURE_InChIKey>
CIHOLLKRGTVIJN-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1083
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1083
$$$$
  6  6  0  0  0  0  0  0  0  0999 V2000
    2.3036   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54812
>  <DSSTox_CID>
533
>  <DSSTox_Generic_SID>
20533
>  <DSSTox_FileID>
495_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H8O2
>  <STRUCTURE_MolecularWeight>
88.1051
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1-4 Dioxane
>  <TestSubstance_CASRN>
123-91-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,4-dioxane
>  <STRUCTURE_SMILES>
C1COCCO1
>  <STRUCTURE_Parent_SMILES>
C1COCCO1
>  <STRUCTURE_InChI>
InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
>  <STRUCTURE_InChIKey>
RYHBNJHYFVUHQT-UHFFFAOYAN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
54813
>  <DSSTox_CID>
4097
>  <DSSTox_Generic_SID>
24097
>  <DSSTox_FileID>
496_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H14O2
>  <STRUCTURE_MolecularWeight>
118.1742
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-Butoxyethanol
>  <TestSubstance_CASRN>
111-76-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-butoxyethanol
>  <STRUCTURE_SMILES>
CCCCOCCO
>  <STRUCTURE_Parent_SMILES>
CCCCOCCO
>  <STRUCTURE_InChI>
InChI=1/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
>  <STRUCTURE_InChIKey>
POAOYUHQDCAZBD-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -2.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DSSTox_RID>
54814
>  <DSSTox_CID>
4497
>  <DSSTox_Generic_SID>
24497
>  <DSSTox_FileID>
497_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H7NO
>  <STRUCTURE_MolecularWeight>
109.1259
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3-Aminophenol
>  <TestSubstance_CASRN>
591-27-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3-aminophenol
>  <STRUCTURE_SMILES>
Oc(cccc1N)c1
>  <STRUCTURE_Parent_SMILES>
Oc(cccc1N)c1
>  <STRUCTURE_InChI>
InChI=1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
>  <STRUCTURE_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    3.4567   -1.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
54815
>  <DSSTox_CID>
27
>  <DSSTox_Generic_SID>
20027
>  <DSSTox_FileID>
498_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H5NO
>  <STRUCTURE_MolecularWeight>
71.0779
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Acrylamide
>  <TestSubstance_CASRN>
79-06-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
acrylamide
>  <STRUCTURE_SMILES>
NC(=O)C=C
>  <STRUCTURE_Parent_SMILES>
NC(=O)C=C
>  <STRUCTURE_InChI>
InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
>  <STRUCTURE_InChIKey>
HRPVXLWXLXDGHG-LGEMBHMGCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
54816
>  <DSSTox_CID>
143
>  <DSSTox_Generic_SID>
20143
>  <DSSTox_FileID>
499_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H6O2
>  <STRUCTURE_MolecularWeight>
122.1213
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Benzoic Acid
>  <TestSubstance_CASRN>
65-85-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
benzoic acid
>  <STRUCTURE_SMILES>
OC(=O)C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
OC(=O)C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H
>  <STRUCTURE_InChIKey>
WPYMKLBDIGXBTP-FZOZFQFYCI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9201    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -2.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -4.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -8.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -8.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -8.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -8.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591   -9.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.4196    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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  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 11  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54817
>  <DSSTox_CID>
20476
>  <DSSTox_Generic_SID>
40476
>  <DSSTox_FileID>
500_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H22N2O
>  <STRUCTURE_MolecularWeight>
306.4015
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fenazaquine
>  <TestSubstance_CASRN>
120928-09-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-[2-(4-tert-butylphenyl)ethoxy]quinazoline
>  <STRUCTURE_SMILES>
CC(C)(C)C3=CC=C(C=C3)CCOC1=NC=NC2=C1C=CC=C2
>  <STRUCTURE_Parent_SMILES>
CC(C)(C)C3=CC=C(C=C3)CCOC1=NC=NC2=C1C=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
>  <STRUCTURE_InChIKey>
DMYHGDXADUDKCQ-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TOXM-31
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TOXM-31
$$$$
 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
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54818
>  <DSSTox_CID>
4159
>  <DSSTox_Generic_SID>
24159
>  <DSSTox_FileID>
501_ARYEXP_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>
E-MEXP-711;E-MEXP-195
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-711;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-195
$$$$
 37 41  0  0  1  0  0  0  0  0999 V2000
    4.5824   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -7.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -5.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -7.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -5.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -5.9544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7349   -7.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -7.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -3.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8737   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -5.2959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0261   -3.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2746   -5.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -4.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2746   -3.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -7.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192   -3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4820   -1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5247   -4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144   -3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7199   -4.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -6.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 17  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  6  0  0  0
 17 21  1  1  0  0  0
 20 33  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <DSSTox_RID>
54819
>  <DSSTox_CID>
20604
>  <DSSTox_Generic_SID>
40604
>  <DSSTox_FileID>
502_ARYEXP_v1a
>  <STRUCTURE_Formula>
C31H38O4
>  <STRUCTURE_MolecularWeight>
474.631
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
RTI-018
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
RTI-6413-018; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(11beta,17beta)-17-acetyl-11-(4-acetylphenyl)-17-(3-hydroxypropyl)estra-4,9-dien-3-one
>  <STRUCTURE_SMILES>
O=C3C=C2C(CC3)=C1[C@@H]([C@@]5=CC=C(C(C)=O)C=C5)C[C@@]4(C)[C@](CC[C@]([C@](C)=O)4CCCO)([H])[C@@]([H])1CC2
>  <STRUCTURE_Parent_SMILES>
O=C3C=C2C(CC3)=C1[C@@H]([C@@]5=CC=C(C(C)=O)C=C5)C[C@@]4(C)[C@](CC[C@]([C@](C)=O)4CCCO)([H])[C@@]([H])1CC2
>  <STRUCTURE_InChI>
InChI=1/C31H38O4/c1-19(33)21-5-7-22(8-6-21)27-18-30(3)28(13-15-31(30,20(2)34)14-4-16-32)26-11-9-23-17-24(35)10-12-25(23)29(26)27/h5-8,17,26-28,32H,4,9-16,18H2,1-3H3/t26-,27+,28-,30-,31+/m0/s1
>  <STRUCTURE_InChIKey>
HPCUOGAWAFZLFX-WHNCZFSTBE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4636
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4636
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54820
>  <DSSTox_Generic_SID>
40637
>  <DSSTox_FileID>
503_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Unidentified Allergen
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3004
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3004
$$$$
 20 19  0  0  1  0  0  0  0  0999 V2000
    3.4560   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -2.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -2.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -4.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846   -3.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1366   -3.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -2.8461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1040   -3.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9212   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -2.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -4.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -4.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    0.0000    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
  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
  6 10  1  0  0  0  0
  6 11  2  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>
54821
>  <DSSTox_CID>
20620
>  <DSSTox_Generic_SID>
40620
>  <DSSTox_FileID>
504_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H17Cl2N5O3
>  <STRUCTURE_MolecularWeight>
314.169
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Tetrahydrobiopterin dihydrochloride
>  <TestSubstance_CASRN>
69056-38-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [17528-72-2]
>  <STRUCTURE_ChemicalName_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride
>  <STRUCTURE_SMILES>
O=C2C1=C(NC(N)=N2)NC[C@@]([C@@H](O)[C@@H](O)C)([H])N1.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
O=C2C1=C(NC(N)=N2)NC[C@@]([C@@H](O)[C@@H](O)C)([H])N1
>  <STRUCTURE_InChI>
InChI=1/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1/f/h11,13H,10H2;;
>  <STRUCTURE_InChIKey>
RKSUYBCOVNCALL-CHCSYISCDP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1809
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1809
$$$$
 36 40  0  0  1  0  0  0  0  0999 V2000
    5.8045   -5.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9780   -5.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4785   -5.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6415   -5.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9780   -3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -3.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4785   -7.2085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3145   -3.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8045   -7.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -5.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -7.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -7.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1410   -1.8650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3145   -5.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145   -1.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4775   -3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -5.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -6.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -7.2085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1001   -5.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -9.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -8.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -6.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -4.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012  -10.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -9.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  1  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  6  0  0  0
  3 19  1  0  0  0  0
  3 23  1  1  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 17  1  0  0  0  0
 15 36  1  1  0  0  0
 17 29  1  6  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
 28 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <DSSTox_RID>
54822
>  <DSSTox_CID>
20428
>  <DSSTox_Generic_SID>
40428
>  <DSSTox_FileID>
505_ARYEXP_v1a
>  <STRUCTURE_Formula>
C30H48O3
>  <STRUCTURE_MolecularWeight>
456.7003
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
Boswellia serrata hexane extract in Hexane
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
hexane extract of Boswellia; 29.9% total boswellic acid content; 3-acetyl-11-keto-beta-boswellic acid (2.4%); 11-keto-beta-boswellic acid (6.1%); 3-acetyl-beta-boswellic acid (7.9%); beta-boswellic acid (10.4%); 3-acetyl-alpha-boswellic acid (0.9%); alpha-boswellic acid (2.2%); structure shown beta-boswellic acid [631-69-6]; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha)-3-hydroxyurs-12-en-24-oic acid
>  <STRUCTURE_SMILES>
[H][C@@]12[C@]([C@]3([H])[C@@]([C@@]4(C)C([C@]([C@@](CC5)(C)CC4)([H])[C@@H](C)[C@@H]5C)=CC3)(C)CC2)(C)CC[C@@H](O)[C@]([C@@](O)=O)1C
>  <STRUCTURE_Parent_SMILES>
[H][C@@]12[C@]([C@]3([H])[C@@]([C@@]4(C)C([C@]([C@@](CC5)(C)CC4)([H])[C@@H](C)[C@@H]5C)=CC3)(C)CC2)(C)CC[C@@H](O)[C@]([C@@](O)=O)1C
>  <STRUCTURE_InChI>
InChI=1/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1/f/h32H
>  <STRUCTURE_InChIKey>
NBGQZFQREPIKMG-MMSTTWIFDH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1847
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1847
$$$$
 39 43  0  0  1  0  0  0  0  0999 V2000
    8.1387   -5.8481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3031   -5.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7969   -5.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9614   -5.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3031   -3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -3.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7969   -7.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6321   -3.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1387   -7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9614   -3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9614   -7.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -7.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4676   -1.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6321   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321   -1.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7966   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7582   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -4.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031   -6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321   -2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -7.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4295   -5.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -9.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -8.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -8.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -4.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -7.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381  -10.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623   -9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -5.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  1  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  6  0  0  0
  3 19  1  0  0  0  0
  3 23  1  1  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 17  1  0  0  0  0
 15 36  1  1  0  0  0
 17 29  1  6  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
 28 34  1  0  0  0  0
 28 35  2  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <DSSTox_RID>
54823
>  <DSSTox_CID>
20429
>  <DSSTox_Generic_SID>
40429
>  <DSSTox_FileID>
506_ARYEXP_v1a
>  <STRUCTURE_Formula>
C32H50O4
>  <STRUCTURE_MolecularWeight>
498.737
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
Boswellia serrata hexane extract in Methanol
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
methanol extract of Boswellia; 34.4% total boswellic acid content; 3-acetyl-11-keto-beta-boswellic acid (3.8%); 11-keto-beta-boswellic acid (2.5%); 3-acetyl-beta-boswellic acid (11.6%); beta-boswellic acid (8.8%); 3-acetyl-alpha-boswellic acid (4.1%); alpha-boswellic acid (3.6%); structure shown 3-acetyl-beta-boswellic acid; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha)-3-(acetyloxy)urs-12-en-24-oic acid
>  <STRUCTURE_SMILES>
[H][C@@]12[C@]([C@]3([H])[C@@]([C@@]4(C)C([C@]([C@@](CC5)(C)CC4)([H])[C@@H](C)[C@@H]5C)=CC3)(C)CC2)(C)CC[C@@H](OC(C)=O)[C@]([C@@](O)=O)1C
>  <STRUCTURE_Parent_SMILES>
[H][C@@]12[C@]([C@]3([H])[C@@]([C@@]4(C)C([C@]([C@@](CC5)(C)CC4)([H])[C@@H](C)[C@@H]5C)=CC3)(C)CC2)(C)CC[C@@H](OC(C)=O)[C@]([C@@](O)=O)1C
>  <STRUCTURE_InChI>
InChI=1/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1/f/h34H
>  <STRUCTURE_InChIKey>
YJBVHJIKNLBFDX-OEWHQPTMDE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1847
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1847
$$$$
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  END
>  <DSSTox_RID>
54824
>  <DSSTox_CID>
7273
>  <DSSTox_Generic_SID>
27273
>  <DSSTox_FileID>
507_ARYEXP_v1a
>  <STRUCTURE_Formula>
CO
>  <STRUCTURE_MolecularWeight>
28.0101
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Carbon Monoxide
>  <TestSubstance_CASRN>
630-08-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
carbon monooxide
>  <STRUCTURE_SMILES>
[O+]#[C-]
>  <STRUCTURE_Parent_SMILES>
[O+]#[C-]
>  <STRUCTURE_InChI>
InChI=1/CO/c1-2
>  <STRUCTURE_InChIKey>
UGFAIRIUMAVXCW-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-1906
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1906
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54825
>  <DSSTox_Generic_SID>
40514
>  <DSSTox_FileID>
508_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-15 (IL-15)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2059
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2059
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54826
>  <DSSTox_Generic_SID>
40424
>  <DSSTox_FileID>
509_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
BDC Mimotope Pepetide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2128
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2128
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54827
>  <DSSTox_Generic_SID>
37070
>  <DSSTox_FileID>
510_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Oncostatin-M
>  <TestSubstance_CASRN>
106956-32-5
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
human protein
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2822
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2822
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    2.3337    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.3078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6211   -1.3263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
54828
>  <DSSTox_CID>
20461
>  <DSSTox_Generic_SID>
40461
>  <DSSTox_FileID>
511_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H8OS2
>  <STRUCTURE_MolecularWeight>
124.225
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dimercaprol
>  <TestSubstance_CASRN>
59-52-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2,3-disulfanylpropan-1-ol
>  <STRUCTURE_SMILES>
SC(CO)CS
>  <STRUCTURE_Parent_SMILES>
SC(CO)CS
>  <STRUCTURE_InChI>
InChI=1/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
>  <STRUCTURE_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2950
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2950
$$$$
 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2522   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555   -5.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -7.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -5.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -4.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7462   -5.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4701   -6.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -6.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0070   -4.6467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -1.6329    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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  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 12  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  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
M  END
>  <DSSTox_RID>
54829
>  <DSSTox_CID>
740
>  <DSSTox_Generic_SID>
20740
>  <DSSTox_FileID>
512_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H16ClNO4
>  <STRUCTURE_MolecularWeight>
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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2950;E-GEOD-2676
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2950;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2676
$$$$
 21 21  0  0  0  0  0  0  0  0999 V2000
   13.8221   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1285   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833   -2.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -1.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0642   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9999    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  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 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54830
>  <DSSTox_CID>
20568
>  <DSSTox_Generic_SID>
40568
>  <DSSTox_FileID>
513_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H27NO3
>  <STRUCTURE_MolecularWeight>
293.4012
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Octylhomovanillamide (OHV)
>  <TestSubstance_CASRN>
58418-73-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-N-octylacetamide
>  <STRUCTURE_SMILES>
OC1=CC=C(CC(NCCCCCCCC)=O)C=C1OC
>  <STRUCTURE_Parent_SMILES>
OC1=CC=C(CC(NCCCCCCCC)=O)C=C1OC
>  <STRUCTURE_InChI>
InChI=1/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(20)13-14-9-10-15(19)16(12-14)21-2/h9-10,12,19H,3-8,11,13H2,1-2H3,(H,18,20)/f/h18H
>  <STRUCTURE_InChIKey>
RRCXCIBDXPXSRA-GPQMBLKYCP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-2950
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2950
$$$$
 37 40  0  0  1  0  0  0  0  0999 V2000
    5.8092   -5.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -4.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4994   -4.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9434   -2.9876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6335   -4.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8092   -6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -6.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2297   -2.5726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6335   -6.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446   -1.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3375   -4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -6.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297   -4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -5.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1757   -6.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6335   -8.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001   -1.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9434   -5.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7111   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3750   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -0.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769   -4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8314   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -5.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297   -3.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -7.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  6  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  1  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  6  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  1  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
 10 24  1  1  0  0  0
 10 31  1  6  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 28  1  1  0  0  0
 17 18  1  0  0  0  0
 18 29  1  1  0  0  0
 20 23  1  0  0  0  0
 20 32  1  6  0  0  0
 22 27  1  0  0  0  0
 22 30  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54831
>  <DSSTox_CID>
20388
>  <DSSTox_Generic_SID>
40388
>  <DSSTox_FileID>
514_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H44O7
>  <STRUCTURE_MolecularWeight>
480.6341
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
20-Hydroxyecdysone (20E)
>  <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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-3060
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3060
$$$$
  5  5  0  0  0  0  0  0  0  0999 V2000
    2.0359   -1.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <DSSTox_RID>
54832
>  <DSSTox_CID>
9616
>  <DSSTox_Generic_SID>
29616
>  <DSSTox_FileID>
515_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H4N2
>  <STRUCTURE_MolecularWeight>
68.0773
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Imidazole
>  <TestSubstance_CASRN>
288-32-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1H-imidazole
>  <STRUCTURE_SMILES>
N1=CNC=C1
>  <STRUCTURE_Parent_SMILES>
N1=CNC=C1
>  <STRUCTURE_InChI>
InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H
>  <STRUCTURE_InChIKey>
RAXXELZNTBOGNW-JLSKMEETCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4043
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4043
$$$$
 18 19  0  0  1  0  0  0  0  0999 V2000
    4.2218   -6.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2218   -3.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -5.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -7.3258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9870   -7.8761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -8.5983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -6.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1126   -1.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -3.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -8.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    0.0000    0.0000 N   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  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54833
>  <DSSTox_CID>
20487
>  <DSSTox_Generic_SID>
40487
>  <DSSTox_FileID>
516_ARYEXP_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>
E-GEOD-4127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127
$$$$
 60 68  0  0  1  0  0  0  0  0999 V2000
    6.1359   -2.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1359   -3.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -4.4611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9424   -2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -3.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -0.6521    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.1359   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -4.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018   -5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -5.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -6.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -7.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -8.8333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2865  -10.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   -8.1960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1898  -10.7303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0930   -8.8333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0930  -10.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3981   -8.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3981   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -6.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   -6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -7.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -8.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880   -7.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -8.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370  -10.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225   -6.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271  -11.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5525  -11.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927  -11.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750  -12.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4496  -12.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4948   -8.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3833   -9.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238  -11.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1984  -11.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8209  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8209  -10.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898   -9.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079  -11.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997  -11.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -8.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -9.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -3.2161    0.0000 H   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  3  1  0  0  0  0
  1 60  1  6  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  6  0  0  0
  4 19  1  1  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 14 17  1  0  0  0  0
 15 16  2  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
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  6  0  0  0
 24 26  1  0  0  0  0
 24 49  1  1  0  0  0
 25 31  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  6  0  0  0
 26 28  1  0  0  0  0
 26 42  1  1  0  0  0
 26 43  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 41  1  1  0  0  0
 28 39  1  0  0  0  0
 28 54  1  1  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 56  1  0  0  0  0
 39 55  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <DSSTox_RID>
54834
>  <DSSTox_CID>
20640
>  <DSSTox_Generic_SID>
40640
>  <DSSTox_FileID>
517_ARYEXP_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>
E-GEOD-4127
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4127
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54835
>  <DSSTox_Generic_SID>
37661
>  <DSSTox_FileID>
518_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Green Fluorescent Protein (GFP)
>  <TestSubstance_CASRN>
147336-22-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4330
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4330
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54836
>  <DSSTox_Generic_SID>
42523
>  <DSSTox_FileID>
519_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
3-nitroso-imidazo[1,2-a]  pyrines and pyrimidines
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
insufficient information to provide a structure
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
treatment
>  <Experiment_Accession>
E-TABM-560
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-560
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4311    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7025    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0983    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54837
>  <DSSTox_CID>
22556
>  <DSSTox_Generic_SID>
42556
>  <DSSTox_FileID>
520_ARYEXP_v1a
>  <STRUCTURE_Formula>
AsCl3
>  <STRUCTURE_MolecularWeight>
181.2806
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Arsenic Chloride
>  <TestSubstance_CASRN>
7784-34-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
arsenous trichloride
>  <STRUCTURE_SMILES>
Cl[As](Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/AsCl3/c2-1(3)4
>  <STRUCTURE_InChIKey>
OEYOHULQRFXULB-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1075
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1075
$$$$
 35 42  0  0  1  0  0  0  0  0999 V2000
    4.8496   -6.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -7.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0814   -5.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -5.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -7.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5734   -8.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -9.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0814   -8.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4575   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4575   -3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -4.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6326   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830  -10.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595  -11.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690   -9.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -8.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5 19  2  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  1  0  0  0
 10 33  1  1  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  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
 17 35  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54838
>  <DSSTox_CID>
21131
>  <DSSTox_Generic_SID>
41131
>  <DSSTox_FileID>
521_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H26N4O3
>  <STRUCTURE_MolecularWeight>
466.531
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Stauosporin
>  <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>
Treatment
>  <Experiment_Accession>
E-TABM-468
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-468
$$$$
 30 29  0  0  0  0  0  0  0  0999 V2000
    5.5360   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8938   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6998   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6028   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3833   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2864   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1894   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0924   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9954   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8478   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2204   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3174   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4144   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5114   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  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  2  0  0  0  0
 18 24  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54839
>  <DSSTox_CID>
6044
>  <DSSTox_Generic_SID>
42697
>  <DSSTox_FileID>
522_ARYEXP_v1a
>  <STRUCTURE_Formula>
C30H50
>  <STRUCTURE_MolecularWeight>
410.718
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
active ingredient of formulation
>  <TestSubstance_ChemicalName>
MF59
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
vaccine adjuvant (5% squalene [111-02-4]; 0.5% Tween 80; 0.5% Span 85); structure shown squalene
>  <STRUCTURE_ChemicalName_IUPAC>
2,6,10,15,19,23-Hexamethyltetracosa-(2E,6E,10E,14E,18E,22E)-2,6,10,14,18,22-hexaene
>  <STRUCTURE_SMILES>
C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
>  <STRUCTURE_Parent_SMILES>
C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
>  <STRUCTURE_InChI>
InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
>  <STRUCTURE_InChIKey>
YYGNTYWPHWGJRM-AAJYLUCBBV
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TABM-506
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-506
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.1525   -1.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.6684    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54840
>  <DSSTox_CID>
16405
>  <DSSTox_Generic_SID>
36405
>  <DSSTox_FileID>
523_ARYEXP_v1a
>  <STRUCTURE_Formula>
H3AlO3
>  <STRUCTURE_MolecularWeight>
78.0036
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Alum (Aluminium Hydroxide)
>  <TestSubstance_CASRN>
21645-51-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
aluminum trihydroxide
>  <STRUCTURE_SMILES>
O[Al](O)O
>  <STRUCTURE_InChI>
InChI=1/Al.3H2O/h;3*1H2/q+3;;;/p-3/fAl.3HO/h;3*1h/qm;3*-1/rAlH3O3/c2-1(3)4/h2-4H
>  <STRUCTURE_InChIKey>
WNROFYMDJYEPJX-JLAXTFCWCG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-506
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-506
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54841
>  <DSSTox_Generic_SID>
42526
>  <DSSTox_FileID>
524_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
CpG
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-TABM-506
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-506
$$$$
 10  9  0  0  0  0  0  0  0  0999 V2000
    5.7567   -1.3423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -1.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54842
>  <DSSTox_CID>
4122
>  <DSSTox_Generic_SID>
24122
>  <DSSTox_FileID>
525_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H8NO5P
>  <STRUCTURE_MolecularWeight>
169.0731
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
glyphosate
>  <TestSubstance_CASRN>
1071-83-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
[(phosphonomethyl)amino]acetic acid
>  <STRUCTURE_SMILES>
O=P(O)(O)CNCC(O)=O
>  <STRUCTURE_Parent_SMILES>
O=P(O)(O)CNCC(O)=O
>  <STRUCTURE_InChI>
InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
>  <STRUCTURE_InChIKey>
XDDAORKBJWWYJS-JYGMYEITCW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1655;E-MEXP-1647
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1655;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1647
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3292   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
54843
>  <DSSTox_CID>
4394
>  <DSSTox_Generic_SID>
24394
>  <DSSTox_FileID>
526_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H4O2
>  <STRUCTURE_MolecularWeight>
60.052
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
acetic acid
>  <TestSubstance_CASRN>
64-19-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
acetic acid
>  <STRUCTURE_SMILES>
C(C)(=O)O
>  <STRUCTURE_Parent_SMILES>
C(C)(=O)O
>  <STRUCTURE_InChI>
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H
>  <STRUCTURE_InChIKey>
QTBSBXVTEAMEQO-TULZNQERCK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1645;E-MEXP-1641
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1645;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1641
$$$$
 27 28  0  0  0  0  0  0  0  0999 V2000
    6.9150    5.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099    5.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099    2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386    2.9347    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9361    3.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7386    1.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    5.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    5.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    7.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    7.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  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  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54844
>  <DSSTox_CID>
22557
>  <DSSTox_Generic_SID>
42557
>  <DSSTox_FileID>
527_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H18N4O6
>  <STRUCTURE_MolecularWeight>
374.348
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
6-nitroquipazine maleate
>  <TestSubstance_CASRN>
77372-73-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [77372-73-7]
>  <STRUCTURE_ChemicalName_IUPAC>
6-nitro-2-(piperazin-1-yl)quinoline (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
[O-][N+](C2=CC1=CC=C(N3CCNCC3)N=C1C=C2)=O.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
[O-][N+](C2=CC1=CC=C(N3CCNCC3)N=C1C=C2)=O
>  <STRUCTURE_InChI>
InChI=1/C13H14N4O2.C4H4O4/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16;5-3(6)1-2-4(7)8/h1-4,9,14H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
LXOHMGALVZOYRF-YQUVJEFBDY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 30 29  0  0  0  0  0  0  0  0999 V2000
    6.6709   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -4.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -4.8017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.1431    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -4.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457   -5.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -5.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598   -6.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7729   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1464   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8232   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1606   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1606   -4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8232   -4.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1103   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090   -3.8027    0.0000 O   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 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <DSSTox_RID>
54845
>  <DSSTox_CID>
22558
>  <DSSTox_Generic_SID>
42558
>  <DSSTox_FileID>
528_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H25F3N2O6
>  <STRUCTURE_MolecularWeight>
434.4068
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fluvoxamine maleate
>  <TestSubstance_CASRN>
61718-82-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
FC(F)(F)C(C=C1)=CC=C1/C(CCCCOC)=N/OCCN.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C(C=C1)=CC=C1/C(CCCCOC)=N/OCCN
>  <STRUCTURE_InChI>
InChI=1/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
LFMYNZPAVPMEGP-QDBQWACZDX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 19 20  0  0  0  0  0  0  0  0999 V2000
    5.9756   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781   -3.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -3.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -4.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  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
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54846
>  <DSSTox_CID>
22559
>  <DSSTox_Generic_SID>
42559
>  <DSSTox_FileID>
529_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H10F2N2O3
>  <STRUCTURE_MolecularWeight>
268.2162
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
zardaverine
>  <TestSubstance_CASRN>
101975-10-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one
>  <STRUCTURE_SMILES>
O=C1C=CC(C2=CC=C(OC(F)F)C(OC)=C2)=NN1
>  <STRUCTURE_Parent_SMILES>
O=C1C=CC(C2=CC=C(OC(F)F)C(OC)=C2)=NN1
>  <STRUCTURE_InChI>
InChI=1/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)/f/h16H
>  <STRUCTURE_InChIKey>
HJMQDJPMQIHLPB-WYUMXYHSCM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 13 11  0  0  0  0  0  0  0  0999 V2000
    0.4158   -3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -2.0311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165   -2.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.1120    0.0000 Br  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
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54847
>  <DSSTox_CID>
22560
>  <DSSTox_Generic_SID>
42560
>  <DSSTox_FileID>
530_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12Br2N4S
>  <STRUCTURE_MolecularWeight>
332.0593
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
imetit dihydrobromide
>  <TestSubstance_CASRN>
32385-58-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-(1H-imidazol-4-yl)ethyl carbamimidothioate dihydrobromide
>  <STRUCTURE_SMILES>
N=C(N)SCCC1=CNC=N1.Br.Br
>  <STRUCTURE_Parent_SMILES>
N=C(N)SCCC1=CNC=N1
>  <STRUCTURE_InChI>
InChI=1/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H/f/h7,9H,8H2;;
>  <STRUCTURE_InChIKey>
DOBOYMKCRRLTRF-RXAPDDEJCN
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 22  0  0  0  0  0  0  0  0999 V2000
    8.5521    9.4630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    9.3450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    8.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    6.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    8.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    7.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54848
>  <DSSTox_CID>
22561
>  <DSSTox_Generic_SID>
42561
>  <DSSTox_FileID>
531_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H21Br2IN4S
>  <STRUCTURE_MolecularWeight>
576.1315
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Iodophenpropit dihydrobromide
>  <TestSubstance_CASRN>
143407-29-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
radiolabelled; parent [143407-29-8]
>  <STRUCTURE_ChemicalName_IUPAC>
3-(1H-imidazol-4-yl)propyl N-[2-(4-iodophenyl)ethyl]carbamimidothioate dihydrobromide
>  <STRUCTURE_SMILES>
N=C(NCCC2=CC=C(I)C=C2)SCCCC1=CNC=N1.Br.Br
>  <STRUCTURE_Parent_SMILES>
N=C(NCCC2=CC=C(I)C=C2)SCCCC1=CNC=N1
>  <STRUCTURE_InChI>
InChI=1/C15H19IN4S.2BrH/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14;;/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20);2*1H/f/h17-19H;;
>  <STRUCTURE_InChIKey>
BOSOGNBLIWPCMS-DLLOUKCDCC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 30 31  0  0  0  0  0  0  0  0999 V2000
   19.9402   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5983   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9364   -4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5983   -6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9364   -6.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6021   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9440   -6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278   -6.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9478   -5.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9478   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6316   -8.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9516   -6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6354   -6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9554   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6392   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6430   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6021   -5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54849
>  <DSSTox_CID>
3571
>  <DSSTox_Generic_SID>
23571
>  <DSSTox_FileID>
532_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H37NO4
>  <STRUCTURE_MolecularWeight>
415.5656
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
salmeterol
>  <TestSubstance_CASRN>
89365-50-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol
>  <STRUCTURE_SMILES>
C2(CO)=C(O)C=CC(C(O)CNCCCCCCOCCCCC1=CC=CC=C1)=C2
>  <STRUCTURE_Parent_SMILES>
C2(CO)=C(O)C=CC(C(O)CNCCCCCCOCCCCC1=CC=CC=C1)=C2
>  <STRUCTURE_InChI>
InChI=1/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
>  <STRUCTURE_InChIKey>
GIIZNNXWQWCKIB-UHFFFAOYAY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 25 26  0  0  1  0  0  0  0  0999 V2000
    2.3102   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -3.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -2.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -2.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9146   -2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -3.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -4.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -6.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0697   -6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -7.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -7.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -8.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -6.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799   -6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -8.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799   -7.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3372   -3.0963    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
  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DSSTox_RID>
54850
>  <DSSTox_CID>
22562
>  <DSSTox_Generic_SID>
42562
>  <DSSTox_FileID>
533_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H28ClNO2
>  <STRUCTURE_MolecularWeight>
361.9055
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SR 59230A hydrochloride
>  <TestSubstance_CASRN>
174689-39-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2S)-1-(2-ethylphenoxy)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propan-2-ol hydrochloride
>  <STRUCTURE_SMILES>
O[C@@H](CN[C@@H]2C(C=CC=C3)=C3CCC2)COC1=C(CC)C=CC=C1.Cl
>  <STRUCTURE_Parent_SMILES>
O[C@@H](CN[C@@H]2C(C=CC=C3)=C3CCC2)COC1=C(CC)C=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C21H27NO2.ClH/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20;/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3;1H/t18-,20-;/m0./s1
>  <STRUCTURE_InChIKey>
SHUCXUIOEAAJJL-MKSBGGEFBR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 15 15  0  0  1  0  0  0  0  0999 V2000
    4.8577    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    5.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    4.1998    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
54851
>  <DSSTox_CID>
22563
>  <DSSTox_Generic_SID>
42563
>  <DSSTox_FileID>
534_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H11NO4
>  <STRUCTURE_MolecularWeight>
209.1986
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
LY 367385
>  <TestSubstance_CASRN>
198419-91-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
>  <STRUCTURE_SMILES>
O=C(O)C1=CC(C)=C([C@H](N)C(O)=O)C=C1
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(C)=C([C@H](N)C(O)=O)C=C1
>  <STRUCTURE_InChI>
InChI=1/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1/f/h12,14H
>  <STRUCTURE_InChIKey>
SGIKDIUCJAUSRD-DEWXHTJADR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012   -2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.9138    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
  2  4  2  0  0  0  0
  2  7  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
  6 15  1  0  0  0  0
  7  8  3  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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
54852
>  <DSSTox_CID>
22564
>  <DSSTox_Generic_SID>
42564
>  <DSSTox_FileID>
535_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H12ClN
>  <STRUCTURE_MolecularWeight>
229.7048
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complexHCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
MPEP hydrochloride
>  <TestSubstance_CASRN>
96206-92-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-methyl-6-(phenylethynyl)pyridine hydrochloride
>  <STRUCTURE_SMILES>
CC1=CC=CC(C#CC2=CC=CC=C2)=N1.Cl
>  <STRUCTURE_Parent_SMILES>
CC1=CC=CC(C#CC2=CC=CC=C2)=N1
>  <STRUCTURE_InChI>
InChI=1/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H
>  <STRUCTURE_InChIKey>
PKDHDJBNEKXCBI-UHFFFAOYAY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 26 27  0  0  0  0  0  0  0  0999 V2000
    5.6833   -5.1389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -1.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -2.6575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4580   -4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999   -2.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -1.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159   -2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579   -4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053   -3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54853
>  <DSSTox_CID>
22565
>  <DSSTox_Generic_SID>
42565
>  <DSSTox_FileID>
536_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H24ClNO5
>  <STRUCTURE_MolecularWeight>
381.8506
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
WB4101 hydrochloride
>  <TestSubstance_CASRN>
2170-58-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [613-67-2]
>  <STRUCTURE_ChemicalName_IUPAC>
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride
>  <STRUCTURE_SMILES>
COC1=C(OCCNCC3OC2=CC=CC=C2OC3)C(OC)=CC=C1.Cl
>  <STRUCTURE_Parent_SMILES>
COC1=C(OCCNCC3OC2=CC=CC=C2OC3)C(OC)=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H
>  <STRUCTURE_InChIKey>
KAHMEWANVDFFCQ-UHFFFAOYAR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 22 22  0  0  1  0  0  0  0  0999 V2000
    3.4599   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -7.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -5.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -7.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -5.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -7.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -7.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7849    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -7.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -5.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -3.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -1.8101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6133   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.1373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251   -3.0114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  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
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <DSSTox_RID>
54854
>  <DSSTox_CID>
22566
>  <DSSTox_Generic_SID>
42566
>  <DSSTox_FileID>
537_ARYEXP_v1a
>  <STRUCTURE_Formula>
C11H14BrClN3O5P
>  <STRUCTURE_MolecularWeight>
414.5767
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
CGP 78608 hydrochloride
>  <TestSubstance_CASRN>
206648-13-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid
>  <STRUCTURE_SMILES>
BrC1=CC(CN[C@@H]([P@](O)(O)=O)C)=C(C(NC2=O)=C1)NC2=O.Cl
>  <STRUCTURE_Parent_SMILES>
BrC1=CC(CN[C@@H]([P@](O)(O)=O)C)=C(C(NC2=O)=C1)NC2=O
>  <STRUCTURE_InChI>
InChI=1/C11H13BrN3O5P.ClH/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8;/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1/f/h14-15,18-19H;
>  <STRUCTURE_InChIKey>
MZQQZBPMRPDKTB-UULRCRCKDE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 15 15  0  0  1  0  0  0  0  0999 V2000
    0.1915   -2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -6.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3407   -7.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -6.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -8.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
54855
>  <DSSTox_CID>
22567
>  <DSSTox_Generic_SID>
42567
>  <DSSTox_FileID>
538_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H11NO4
>  <STRUCTURE_MolecularWeight>
209.1986
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(S)-MCPG
>  <TestSubstance_CASRN>
150145-89-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
>  <STRUCTURE_SMILES>
O=C(O)C1=CC=C([C@@](N)(C)C(O)=O)C=C1
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC=C([C@@](N)(C)C(O)=O)C=C1
>  <STRUCTURE_InChI>
InChI=1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/f/h12,14H
>  <STRUCTURE_InChIKey>
DNCAZYRLRMTVSF-NPAGHSMQDY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6101   -3.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    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  4  1  0  0  0  0
  2  3  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  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54856
>  <DSSTox_CID>
22568
>  <DSSTox_Generic_SID>
42568
>  <DSSTox_FileID>
539_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H6ClNO3
>  <STRUCTURE_MolecularWeight>
223.6125
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
7-chlorokynurenic acid
>  <TestSubstance_CASRN>
18000-24-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
7-chloro-4-hydroxyquinoline-2-carboxylic acid
>  <STRUCTURE_SMILES>
O=C(O)C1=CC(O)=C2C(C=C(Cl)C=C2)=N1
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(O)=C2C(C=C(Cl)C=C2)=N1
>  <STRUCTURE_InChI>
InChI=1/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)/f/h13-14H
>  <STRUCTURE_InChIKey>
UAWVRVFHMOSAPU-KGCNKATMCD
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 35 36  0  0  0  0  0  0  0  0999 V2000
   19.3972    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3972    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1976    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1976    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9811    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9811    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    8.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    9.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    9.8845    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  2  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54857
>  <DSSTox_CID>
22569
>  <DSSTox_Generic_SID>
42569
>  <DSSTox_FileID>
540_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H32Cl2F2N2O
>  <STRUCTURE_MolecularWeight>
521.4693
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
GBR13069 dihydrochloride
>  <TestSubstance_CASRN>
77862-93-2
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of Z,E- isomers; structure shown E-; parent [77862-93-2]; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
>  <STRUCTURE_SMILES>
FC1=CC=C(C(OCCN4CCN(CC4)C/C=C/C3=CC=CC=C3)C2=CC=C(F)C=C2)C=C1.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
FC1=CC=C(C(OCCN4CCN(CC4)C/C=C/C3=CC=CC=C3)C2=CC=C(F)C=C2)C=C1
>  <STRUCTURE_InChI>
InChI=1/C28H30F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-15,28H,16-22H2;2*1H/b7-4+;;
>  <STRUCTURE_InChIKey>
ZBSZWEYIIGLGSX-RDRKJGRWBC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 35 36  0  0  0  0  0  0  0  0999 V2000
   18.4507   -6.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4507   -5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3116   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8300   -5.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3116   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1403   -6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -8.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -9.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6748   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5196   -6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253   -5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -7.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -6.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1403   -5.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -8.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -6.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.4018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -1.4279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5196   -5.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253   -6.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -7.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1185   -0.0642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9579    0.0000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  2  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54858
>  <DSSTox_CID>
22570
>  <DSSTox_Generic_SID>
42570
>  <DSSTox_FileID>
541_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H34Cl2F2N2O
>  <STRUCTURE_MolecularWeight>
523.4852
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
GBR 12909 dihydrochloride
>  <TestSubstance_CASRN>
67469-78-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride
>  <STRUCTURE_SMILES>
FC1=CC=C(C(OCCN4CCN(CC4)CCCC3=CC=CC=C3)C2=CC=C(F)C=C2)C=C1.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
FC1=CC=C(C(OCCN4CCN(CC4)CCCC3=CC=CC=C3)C2=CC=C(F)C=C2)C=C1
>  <STRUCTURE_InChI>
InChI=1/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
>  <STRUCTURE_InChIKey>
MIBSKSYCRFWIRU-UHFFFAOYAV
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 31 33  0  0  0  0  0  0  0  0999 V2000
    2.3356   -2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7545   -5.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806   -4.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -5.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1219   -2.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032   -2.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921   -1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -1.4617    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  2  0  0  0  0
  2 11  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
  4 20  1  0  0  0  0
  5  6  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  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
54859
>  <DSSTox_CID>
22571
>  <DSSTox_Generic_SID>
42571
>  <DSSTox_FileID>
542_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H23ClN2O5
>  <STRUCTURE_MolecularWeight>
442.8921
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-chloro-11-(4-methylpiperazino)dibenz[b,f]oxepin maleate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-(8-chlorodibenzo[b,f]oxepin-10-yl)-4-methylpiperazine (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
ClC(C=C3)=CC1=C3OC(C=CC=C4)=C4C=C1N2CCN(C)CC2.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
ClC(C=C3)=CC1=C3OC(C=CC=C4)=C4C=C1N2CCN(C)CC2
>  <STRUCTURE_InChI>
InChI=1/C19H19ClN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
OOHVXDUNWCMZCI-YQUVJEFBDY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 33 34  0  0  0  0  0  0  0  0999 V2000
   18.1845    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1845    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7554    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7554    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    6.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    7.4729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    7.5066    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  2  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54860
>  <DSSTox_CID>
22572
>  <DSSTox_Generic_SID>
42572
>  <DSSTox_FileID>
543_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H34Cl2N2O
>  <STRUCTURE_MolecularWeight>
485.4884
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
GBR 12783 dihydrochloride
>  <TestSubstance_CASRN>
67469-57-2
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of Z,E- isomers; structure shown E-; parent [67469-57-2]; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(diphenylmethoxy)ethyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
>  <STRUCTURE_SMILES>
C1(/C=C/CN2CCN(CCOC(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=CC=CC=C1.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
C1(/C=C/CN2CCN(CCOC(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C28H32N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-17,28H,18-24H2;2*1H/b13-10+;;
>  <STRUCTURE_InChIKey>
HJDXBLLTRMCYNC-JFXLULTRBZ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 33 34  0  0  0  0  0  0  0  0999 V2000
   18.2164    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2164    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0189    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3588    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0189    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7877    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5732    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7877    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1203    6.9324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    6.9998    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  2  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54861
>  <DSSTox_CID>
22573
>  <DSSTox_Generic_SID>
42573
>  <DSSTox_FileID>
544_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H36Cl2N2O
>  <STRUCTURE_MolecularWeight>
487.5042
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
GBR 12935 dihydrochloride
>  <TestSubstance_CASRN>
76778-22-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [76778-22-8]
>  <STRUCTURE_ChemicalName_IUPAC>
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
>  <STRUCTURE_SMILES>
C1(CCCN2CCN(CCOC(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=CC=CC=C1.Cl.Cl
>  <STRUCTURE_Parent_SMILES>
C1(CCCN2CCN(CCOC(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C28H34N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-9,11-12,14-17,28H,10,13,18-24H2;2*1H
>  <STRUCTURE_InChIKey>
NQWRSILGEXNJIT-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -2.6678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5338   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -5.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -2.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8677   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -7.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -5.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54862
>  <DSSTox_CID>
22574
>  <DSSTox_Generic_SID>
42574
>  <DSSTox_FileID>
545_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H23N3O4S
>  <STRUCTURE_MolecularWeight>
341.4258
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(RS)-(+/-)-sulpiride
>  <TestSubstance_CASRN>
15676-16-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide
>  <STRUCTURE_SMILES>
NS(C1=CC(C(NCC2CCCN2CC)=O)=C(OC)C=C1)(=O)=O
>  <STRUCTURE_Parent_SMILES>
NS(C1=CC(C(NCC2CCCN2CC)=O)=C(OC)C=C1)(=O)=O
>  <STRUCTURE_InChI>
InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2
>  <STRUCTURE_InChIKey>
BGRJTUBHPOOWDU-QDYITYEQCF
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 45 48  0  0  0  0  0  0  0  0999 V2000
   11.3409   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -6.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9995   -5.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3329   -5.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3409   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778   -4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778   -6.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307   -6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307   -5.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9230   -4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1278   -4.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2201   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2724   -6.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4249   -4.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4932   -6.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5695   -5.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637   -8.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8830   -9.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7465   -8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850  -10.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -9.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0678  -10.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996   -5.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6378   -8.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0637   -3.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232   -2.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -2.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9312   -1.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -1.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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
 16 36  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 35  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  2  0  0  0  0
 39 45  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <DSSTox_RID>
54863
>  <DSSTox_CID>
22575
>  <DSSTox_Generic_SID>
42575
>  <DSSTox_FileID>
546_ARYEXP_v1a
>  <STRUCTURE_Formula>
C34H35F2N3O6
>  <STRUCTURE_MolecularWeight>
619.655
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3'-fluorobenzylspiperone maleate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-(3-fluorobenzyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
O=C(C5=CC=C(F)C=C5)CCCN1CCC(C2=O)(N(C4=CC=CC=C4)CN2CC3=CC(F)=CC=C3)CC1.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(C5=CC=C(F)C=C5)CCCN1CCC(C2=O)(N(C4=CC=CC=C4)CN2CC3=CC(F)=CC=C3)CC1
>  <STRUCTURE_InChI>
InChI=1/C30H31F2N3O2.C4H4O4/c31-25-13-11-24(12-14-25)28(36)10-5-17-33-18-15-30(16-19-33)29(37)34(21-23-6-4-7-26(32)20-23)22-35(30)27-8-2-1-3-9-27;5-3(6)1-2-4(7)8/h1-4,6-9,11-14,20H,5,10,15-19,21-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
JURUFADWVGXLOY-YQUVJEFBDT
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 25 28  0  0  1  0  0  0  0  0999 V2000
    7.2946   -3.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8627   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -3.1834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7589   -4.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -5.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4553   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -7.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380   -4.0792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 11  5  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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
 14 16  1  0  0  0  0
 14 21  1  1  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54864
>  <DSSTox_CID>
22576
>  <DSSTox_Generic_SID>
42576
>  <DSSTox_FileID>
547_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H28ClNO3
>  <STRUCTURE_MolecularWeight>
365.8942
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
A 77636 hydrochloride
>  <TestSubstance_CASRN>
145307-34-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,3S)-1-(aminomethyl)-3-(tricyclo[3.3.1.13,7]dec-1-yl)-3,4-dihydro-1H-isochromene-5,6-diol hydrochloride
>  <STRUCTURE_SMILES>
NC[C@@H]1O[C@H]([C@]3(CC(C5)C4)CC4CC5C3)CC2=C1C=CC(O)=C2O.Cl
>  <STRUCTURE_Parent_SMILES>
NC[C@@H]1O[C@H]([C@]3(CC(C5)C4)CC4CC5C3)CC2=C1C=CC(O)=C2O
>  <STRUCTURE_InChI>
InChI=1/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1
>  <STRUCTURE_InChIKey>
BWHPNJVKFAPVOG-QYFJGNGUBG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 26 28  0  0  1  0  0  0  0  0999 V2000
    1.5934   -2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3157   -3.4605    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4787   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -2.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -1.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -4.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -6.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -6.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -8.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -8.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -9.2549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -5.1988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  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
 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
 17 25  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
M  END
>  <DSSTox_RID>
54865
>  <DSSTox_CID>
22577
>  <DSSTox_Generic_SID>
42577
>  <DSSTox_FileID>
548_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H24ClF2NO
>  <STRUCTURE_MolecularWeight>
379.8712
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3alpha-bis-(4-fluorophenyl)methoxytropane hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane hydrochloride
>  <STRUCTURE_SMILES>
FC4=CC=C(C=C4)C(C3=CC=C(F)C=C3)OC1C[C@H](CC2)N(C)[C@H]2C1.Cl
>  <STRUCTURE_Parent_SMILES>
FC4=CC=C(C=C4)C(C3=CC=C(F)C=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_InChI>
InChI=1/C21H23F2NO.ClH/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15;/h2-9,18-21H,10-13H2,1H3;1H/t18-,19+,20?;
>  <STRUCTURE_InChIKey>
YOORVSGDAHWVMC-IIPFOPBBBY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 27 28  0  0  0  0  0  0  0  0999 V2000
   12.6838   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8485   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8485   -3.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0132   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0132   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217   -2.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460   -3.8131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0251   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -4.2918    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  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  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
 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  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54866
>  <DSSTox_CID>
22578
>  <DSSTox_Generic_SID>
42578
>  <DSSTox_FileID>
549_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H24Cl2FNO2
>  <STRUCTURE_MolecularWeight>
412.3252
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
haloperidol hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [52-86-8]
>  <STRUCTURE_ChemicalName_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one hydrochloride
>  <STRUCTURE_SMILES>
OC2(CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C1=CC=C(Cl)C=C1.Cl
>  <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.ClH/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;1H
>  <STRUCTURE_InChIKey>
JMRYYMBDXNZQMH-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 50 55  0  0  1  0  0  0  0  0999 V2000
    3.4523   -6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -9.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133  -10.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -7.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4523   -5.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939  -10.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -4.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7370   -6.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -9.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -5.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -2.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921  -11.6498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -8.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014   -3.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014   -2.1090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677   -2.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8335   -3.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -4.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3862   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -2.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -1.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4443   -5.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537   -4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   -0.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   -7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5537   -5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101   -9.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5408   -9.9676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5408   -8.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5408  -11.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8715   -9.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
 25  4  1  6  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  1  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  1  0  0  0  0
 24 34  1  6  0  0  0
 25 26  1  0  0  0  0
 25 36  1  1  0  0  0
 25 27  1  0  0  0  0
 26 32  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  6  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 38  1  0  0  0  0
 31 45  1  1  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <DSSTox_RID>
54867
>  <DSSTox_CID>
197
>  <DSSTox_Generic_SID>
20197
>  <DSSTox_FileID>
550_ARYEXP_v1a
>  <STRUCTURE_Formula>
C33H44BrN5O8S
>  <STRUCTURE_MolecularWeight>
750.7002
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex methanesulfonic acid (CH4O3S)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
bromocriptine mesylate
>  <TestSubstance_CASRN>
22260-51-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman methanesulfonate (salt)
>  <STRUCTURE_SMILES>
O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O
>  <STRUCTURE_Parent_SMILES>
O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O
>  <STRUCTURE_InChI>
InChI=1/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1/f/h35H;2H
>  <STRUCTURE_InChIKey>
NOJMTMIRQRDZMT-MXTIOCAADG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0681   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -5.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -6.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -7.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -8.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -8.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -7.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -6.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -5.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -4.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -6.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -7.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -8.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -7.5724    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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>
54868
>  <DSSTox_CID>
2855
>  <DSSTox_Generic_SID>
22855
>  <DSSTox_FileID>
551_ARYEXP_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>
E-MTAB-34;E-GEOD-6467;E-GEOD-6511;E-GEOD-6512
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6467;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6511;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6512
$$$$
 28 31  0  0  0  0  0  0  0  0999 V2000
   11.9317   -4.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751   -6.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458   -6.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2731   -4.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9438   -4.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -6.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -6.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -7.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -8.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -8.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   -3.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   -5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978   -5.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2841   -7.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6024   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7966   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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>
54869
>  <DSSTox_CID>
22579
>  <DSSTox_Generic_SID>
42579
>  <DSSTox_FileID>
552_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H26FN3O2
>  <STRUCTURE_MolecularWeight>
383.4591
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
AMI-193
>  <TestSubstance_CASRN>
510-74-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
>  <STRUCTURE_SMILES>
FC2=CC=C(C=C2)OCCCN1CCC3(N(C4=CC=CC=C4)CNC3=O)CC1
>  <STRUCTURE_Parent_SMILES>
FC2=CC=C(C=C2)OCCCN1CCC3(N(C4=CC=CC=C4)CNC3=O)CC1
>  <STRUCTURE_InChI>
InChI=1/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)/f/h24H
>  <STRUCTURE_InChIKey>
FJUKDAZEABGEIH-LQFNOIFHCM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 18 18  0  0  1  0  0  0  0  0999 V2000
    9.2084   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3061   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -2.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1531   -3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493   -1.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -5.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -3.8115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54870
>  <DSSTox_CID>
22580
>  <DSSTox_Generic_SID>
42580
>  <DSSTox_FileID>
553_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H24ClNO
>  <STRUCTURE_MolecularWeight>
269.8102
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(+)-AJ 76 hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [85379-09-5]
>  <STRUCTURE_ChemicalName_IUPAC>
(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
>  <STRUCTURE_SMILES>
CCCN[C@@H]2CCC1=C([C@@H]2C)C=CC=C1OC.Cl
>  <STRUCTURE_Parent_SMILES>
CCCN[C@@H]2CCC1=C([C@@H]2C)C=CC=C1OC
>  <STRUCTURE_InChI>
InChI=1/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1
>  <STRUCTURE_InChIKey>
KIRYNZFMOLYYQB-YECZQDJWBX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 21 24  0  0  0  0  0  0  0  0999 V2000
    7.9953   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -5.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -4.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -4.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -3.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -3.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.6569    0.0000 S   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
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54871
>  <DSSTox_CID>
22581
>  <DSSTox_Generic_SID>
42581
>  <DSSTox_FileID>
554_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H25NS
>  <STRUCTURE_MolecularWeight>
299.4735
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
BTCP
>  <TestSubstance_CASRN>
112726-66-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
>  <STRUCTURE_SMILES>
C12=CC=CC=C1SC(C3(N4CCCCC4)CCCCC3)=C2
>  <STRUCTURE_Parent_SMILES>
C12=CC=CC=C1SC(C3(N4CCCCC4)CCCCC3)=C2
>  <STRUCTURE_InChI>
InChI=1/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
>  <STRUCTURE_InChIKey>
RGSVXQJPSWZXOP-UHFFFAOYAF
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.4537   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -4.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -2.6542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6049   -4.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786   -5.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0093   -6.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -6.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079   -5.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355   -5.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  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
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54872
>  <DSSTox_CID>
22582
>  <DSSTox_Generic_SID>
42582
>  <DSSTox_FileID>
555_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H26INO5
>  <STRUCTURE_MolecularWeight>
487.3286
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
7-hydroxy-PIPAT maleate
>  <TestSubstance_CASRN>
159651-91-9
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [159559-71-4]
>  <STRUCTURE_ChemicalName_IUPAC>
7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol (2Z)-but-2-enedioate (salt)
>  <STRUCTURE_SMILES>
I/C=C/CN(C2CC1=CC(O)=CC=C1CC2)CCC.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
I/C=C/CN(C2CC1=CC(O)=CC=C1CC2)CCCs
>  <STRUCTURE_InChI>
InChI=1/C16H22INO.C4H4O4/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15;5-3(6)1-2-4(7)8/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-3+;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
IQRDHLSQXOATHD-AICZOLSKDG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 24  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -2.6678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5338   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -5.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -2.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8677   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -7.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338   -5.9945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 10  1  6  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <DSSTox_RID>
54873
>  <DSSTox_CID>
22583
>  <DSSTox_Generic_SID>
42583
>  <DSSTox_FileID>
556_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H23N3O4S
>  <STRUCTURE_MolecularWeight>
341.4258
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(S)-(-)-sulpiride
>  <TestSubstance_CASRN>
23672-07-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide
>  <STRUCTURE_SMILES>
NS(C1=CC(C(NC[C@@H]2CCCN2CC)=O)=C(OC)C=C1)(=O)=O
>  <STRUCTURE_Parent_SMILES>
NS(C1=CC(C(NC[C@@H]2CCCN2CC)=O)=C(OC)C=C1)(=O)=O
>  <STRUCTURE_InChI>
InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1/f/h17H,16H2
>  <STRUCTURE_InChIKey>
BGRJTUBHPOOWDU-GRRIEGFHDO
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 32 36  0  0  1  0  0  0  0  0999 V2000
    2.2297   -6.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -5.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -8.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -8.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -9.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -9.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -5.8568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4907   -6.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4907   -7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -4.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -3.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6369   -5.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -4.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -5.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212   -7.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -1.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2739   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884  -10.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -6.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  1  0  0  0
 13 14  1  0  0  0  0
 14 19  1  1  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <DSSTox_RID>
54874
>  <DSSTox_CID>
22584
>  <DSSTox_Generic_SID>
42584
>  <DSSTox_FileID>
557_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H29N3O2
>  <STRUCTURE_MolecularWeight>
403.5167
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
metergoline
>  <TestSubstance_CASRN>
17692-51-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate
>  <STRUCTURE_SMILES>
[H][C@@]([C@@](N(C)C4)([H])C3)(C[C@H]4CNC(OCC5=CC=CC=C5)=O)C1=C(C3=CN2C)C2=CC=C1
>  <STRUCTURE_Parent_SMILES>
[H][C@@]([C@@](N(C)C4)([H])C3)(C[C@H]4CNC(OCC5=CC=CC=C5)=O)C1=C(C3=CN2C)C2=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1/f/h26H
>  <STRUCTURE_InChIKey>
WZHJKEUHNJHDLS-SYVQQSHDDU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 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>
54875
>  <DSSTox_CID>
20579
>  <DSSTox_Generic_SID>
40579
>  <DSSTox_FileID>
558_ARYEXP_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>
E-MTAB-34;E-GEOD-7538
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7538
$$$$
 28 28  0  0  0  0  0  0  0  0999 V2000
    6.6462    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    6.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    6.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    4.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    4.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3287    3.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3841    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7335    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8227    6.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    2.8002    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  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  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 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54876
>  <DSSTox_CID>
22585
>  <DSSTox_Generic_SID>
42585
>  <DSSTox_FileID>
559_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H32N2O5
>  <STRUCTURE_MolecularWeight>
392.4892
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex oxalic acid (C2H2O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
5-nonyloxytryptamine oxalate
>  <TestSubstance_CASRN>
157798-12-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [157798-12-4]
>  <STRUCTURE_ChemicalName_IUPAC>
2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine ethanedioate
>  <STRUCTURE_SMILES>
O=C(O)C(O)=O.NCCC1=CNC2=C1C=C(OCCCCCCCCC)C=C2
>  <STRUCTURE_Parent_SMILES>
NCCC1=CNC2=C1C=C(OCCCCCCCCC)C=C2
>  <STRUCTURE_InChI>
InChI=1/C19H30N2O.C2H2O4/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19;3-1(4)2(5)6/h9-10,14-15,21H,2-8,11-13,20H2,1H3;(H,3,4)(H,5,6)/f/h;3,5H
>  <STRUCTURE_InChIKey>
JORSCLBFSAAOFR-OMSGVYSPCC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    8.2270   -4.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270   -3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   -2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -3.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   -5.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -6.4894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54877
>  <DSSTox_CID>
22586
>  <DSSTox_Generic_SID>
42586
>  <DSSTox_FileID>
560_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H22ClN
>  <STRUCTURE_MolecularWeight>
323.8591
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
cyproheptadine hydrochloride
>  <TestSubstance_CASRN>
969-33-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [129-03-3]
>  <STRUCTURE_ChemicalName_IUPAC>
4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine hydrochloride
>  <STRUCTURE_SMILES>
CN(CC3)CC\C3=C1C(C=CC=C4)=C4C=CC2=C/1C=CC=C2.Cl
>  <STRUCTURE_Parent_SMILES>
CN(CC3)CC\C3=C1C(C=CC=C4)=C4C=CC2=C/1C=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H
>  <STRUCTURE_InChIKey>
ZPMVNZLARAEGHB-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 38 41  0  0  0  0  0  0  0  0999 V2000
    5.1133   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -1.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -3.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1083   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959   -3.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4264   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0996   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4300   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4300   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0996   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4177   -3.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0909   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872   -5.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4300   -6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0872   -8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4177   -8.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0909   -6.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4177   -5.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0909   -9.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0959   -1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.8248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <DSSTox_RID>
54878
>  <DSSTox_CID>
22587
>  <DSSTox_Generic_SID>
42587
>  <DSSTox_FileID>
561_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H32ClN5O3
>  <STRUCTURE_MolecularWeight>
534.0491
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
GR 127935 hydrochloride
>  <TestSubstance_CASRN>
148642-42-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [148672-13-3]
>  <STRUCTURE_ChemicalName_IUPAC>
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride
>  <STRUCTURE_SMILES>
O=C(NC4=CC=C(OC)C(N5CCN(C)CC5)=C4)C3=CC=C(C=C3)C1=CC=C(C2=NOC(C)=N2)C=C1C.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(NC4=CC=C(OC)C(N5CCN(C)CC5)=C4)C3=CC=C(C=C3)C1=CC=C(C2=NOC(C)=N2)C=C1C
>  <STRUCTURE_InChI>
InChI=1/C29H31N5O3.ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);1H/f/h31H;
>  <STRUCTURE_InChIKey>
SRVVUYIJVBLEJI-SDLIXFOCCB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 30 32  0  0  0  0  0  0  0  0999 V2000
    8.2039   -6.9479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.3694   -4.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461   -4.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241   -5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3760   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7241   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4045   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6731   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4045   -5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7526   -6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4045   -8.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <DSSTox_RID>
54879
>  <DSSTox_CID>
22588
>  <DSSTox_Generic_SID>
42588
>  <DSSTox_FileID>
562_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H28BrN3O3
>  <STRUCTURE_MolecularWeight>
474.3907
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
NAN 190 hydrobromide
>  <TestSubstance_CASRN>
115388-32-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione hydrobromide
>  <STRUCTURE_SMILES>
O=C(C4=C3C=CC=C4)N(C3=O)CCCCN1CCN(C2=CC=CC=C2OC)CC1.Br
>  <STRUCTURE_Parent_SMILES>
O=C(C4=C3C=CC=C4)N(C3=O)CCCCN1CCN(C2=CC=CC=C2OC)CC1
>  <STRUCTURE_InChI>
InChI=1/C23H27N3O3.BrH/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;/h2-5,8-11H,6-7,12-17H2,1H3;1H
>  <STRUCTURE_InChIKey>
AXRUEPFPTQYHQD-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   -8.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -8.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -6.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   -7.6721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -5.3705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4922   -7.1766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -6.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -7.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -6.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -3.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0627   -1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0926   -2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180   -2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -9.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -9.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -8.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -8.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365  -11.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619  -11.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -9.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -9.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  2  0  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <DSSTox_RID>
54880
>  <DSSTox_CID>
22589
>  <DSSTox_Generic_SID>
42589
>  <DSSTox_FileID>
563_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H25F3N4O8
>  <STRUCTURE_MolecularWeight>
566.4832
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2 maleic acid (2(C4H4O4))
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
CGS 12066B dimaleate
>  <TestSubstance_CASRN>
109028-10-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline di[(2Z)-but-2-enedioate]
>  <STRUCTURE_SMILES>
FC(F)(F)C1=CC(N=C(N4CCN(CC4)C)C3=CC=CN23)=C2C=C1.O=C(O)/C=C\C(O)=O.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C1=CC(N=C(N4CCN(CC4)C)C3=CC=CN23)=C2C=C1
>  <STRUCTURE_InChI>
InChI=1/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/f/h;2*5,7H
>  <STRUCTURE_InChIKey>
HTEVMLYDEWVIQE-LCYOARCZDJ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 32 34  0  0  1  0  0  0  0  0999 V2000
    3.9839   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -6.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9839   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6399   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -4.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -0.6720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -7.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -5.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9359   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8639   -3.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 14 11  1  6  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  1  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
54881
>  <DSSTox_CID>
22590
>  <DSSTox_Generic_SID>
42590
>  <DSSTox_FileID>
564_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H24FNO7
>  <STRUCTURE_MolecularWeight>
445.4376
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
paroxetine maleate
>  <TestSubstance_CASRN>
64006-44-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
FC1=CC=[C@@]([C@H]2CCNC[C@H]2COC3=CC4=C(OCO4)C=C3)C=C1.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
FC1=CC=[C@@]([C@H]2CCNC[C@H]2COC3=CC4=C(OCO4)C=C3)C=C1
>  <STRUCTURE_InChI>
InChI=1/C19H20FNO3.C4H4O4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;5-3(6)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,17?;/m0./s1/f/h;5,7H
>  <STRUCTURE_InChIKey>
AEIUZSKXSWGSRU-WAAOVLDLDR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 18 20  0  0  0  0  0  0  0  0999 V2000
    4.1567    3.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    5.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    4.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    4.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    4.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727    2.1877    0.0000 Cl  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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54882
>  <DSSTox_CID>
22591
>  <DSSTox_Generic_SID>
42591
>  <DSSTox_FileID>
565_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H19ClN2
>  <STRUCTURE_MolecularWeight>
262.7778
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
WAY 629
>  <TestSubstance_CASRN>
57756-45-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,2,3,4,8,9,10,11-octahydro[1,4]diazepino[6,7,1-jk]carbazole hydrochloride
>  <STRUCTURE_SMILES>
N1(C4=C3CCCC4)CCNCC2=CC=CC3=C12.Cl
>  <STRUCTURE_Parent_SMILES>
N1(C4=C3CCCC4)CCNCC2=CC=CC3=C12
>  <STRUCTURE_InChI>
InChI=1/C15H18N2.ClH/c1-2-7-14-12(5-1)13-6-3-4-11-10-16-8-9-17(14)15(11)13;/h3-4,6,16H,1-2,5,7-10H2;1H
>  <STRUCTURE_InChIKey>
PZXUJERSOFOWES-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5567    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5567    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    4.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0652    3.2724    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  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 27  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54883
>  <DSSTox_CID>
22592
>  <DSSTox_Generic_SID>
42592
>  <DSSTox_FileID>
566_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H23ClFN3O2S
>  <STRUCTURE_MolecularWeight>
447.9533
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
altanserin hydrochloride
>  <TestSubstance_CASRN>
76330-71-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [76330-71-7]
>  <STRUCTURE_ChemicalName_IUPAC>
3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one hydrochloride
>  <STRUCTURE_SMILES>
FC1=CC=C(C(C2CCN(CCN4C(C3=CC=CC=C3NC4=S)=O)CC2)=O)C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
FC1=CC=C(C(C2CCN(CCN4C(C3=CC=CC=C3NC4=S)=O)CC2)=O)C=C1
>  <STRUCTURE_InChI>
InChI=1/C22H22FN3O2S.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;/h1-8,16H,9-14H2,(H,24,29);1H/f/h24H;
>  <STRUCTURE_InChIKey>
JFPPLMAMMZZOEA-TUJBSLPGCN
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 21 22  0  0  1  0  0  0  0  0999 V2000
    2.3069   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -4.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -1.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6138   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6138   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -6.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -8.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -0.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -9.9644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -8.6348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -1.7141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54884
>  <DSSTox_CID>
22593
>  <DSSTox_Generic_SID>
42593
>  <DSSTox_FileID>
567_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H18Cl3N
>  <STRUCTURE_MolecularWeight>
342.6905
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
sertraline hydrochloride
>  <TestSubstance_CASRN>
79559-97-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
>  <STRUCTURE_SMILES>
ClC1=CC=[C@]([C@H]3C2=CC=CC=C2[C@@H](NC)CC3)C=C1Cl.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=[C@]([C@H]3C2=CC=CC=C2[C@@H](NC)CC3)C=C1Cl
>  <STRUCTURE_InChI>
InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
>  <STRUCTURE_InChIKey>
BLFQGGGGFNSJKA-XHXSRVRCBO
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 34 38  0  0  0  0  0  0  0  0999 V2000
   11.2803   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5620   -4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5620   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7190   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   -7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   -7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -2.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7190   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -8.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8759   -1.9925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -9.9626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -3.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.2571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54885
>  <DSSTox_CID>
22594
>  <DSSTox_Generic_SID>
42594
>  <DSSTox_FileID>
568_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H25F2N3OS
>  <STRUCTURE_MolecularWeight>
477.5687
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
ritanserin
>  <TestSubstance_CASRN>
87051-43-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
>  <STRUCTURE_SMILES>
FC3=CC=C(C=C3)\C(C2=CC=C(F)C=C2)=C1CCN(CCC4=C(C)N=C5N(C=CS5)C4=O)CC/1
>  <STRUCTURE_Parent_SMILES>
FC3=CC=C(C=C3)\C(C2=CC=C(F)C=C2)=C1CCN(CCC4=C(C)N=C5N(C=CS5)C4=O)CC/1
>  <STRUCTURE_InChI>
InChI=1/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
>  <STRUCTURE_InChIKey>
JUQLTPCYUFPYKE-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 29 31  0  0  0  0  0  0  0  0999 V2000
   15.2639    0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9772    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6447    2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9025    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    6.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9798    3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9053    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834    2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    6.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    3.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    8.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    7.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789    5.9032    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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 26  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54886
>  <DSSTox_CID>
22595
>  <DSSTox_Generic_SID>
42595
>  <DSSTox_FileID>
569_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H27ClN2O2
>  <STRUCTURE_MolecularWeight>
410.9364
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
carmoxirole hydrochloride
>  <TestSubstance_CASRN>
98323-83-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [98323-83-2]
>  <STRUCTURE_ChemicalName_IUPAC>
3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid hydrochloride
>  <STRUCTURE_SMILES>
O=C(O)C1=CC(C(CCCCN3CC=C(C4=CC=CC=C4)CC3)=CN2)=C2C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(O)C1=CC(C(CCCCN3CC=C(C4=CC=CC=C4)CC3)=CN2)=C2C=C1
>  <STRUCTURE_InChI>
InChI=1/C24H26N2O2.ClH/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28);1H/f/h27H;
>  <STRUCTURE_InChIKey>
LRJUHOBITQUXIO-VJQWGOFSCP
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 25  0  0  1  0  0  0  0  0999 V2000
    3.5239   -2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0136   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -3.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5033   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -6.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -7.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -4.8214    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  1  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54887
>  <DSSTox_CID>
22596
>  <DSSTox_Generic_SID>
42596
>  <DSSTox_FileID>
570_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H21BrClNO
>  <STRUCTURE_MolecularWeight>
394.7331
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SCH 39166 hydrobromide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(6aS,13bR)-11-chloro-7-methyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol hydrobromide
>  <STRUCTURE_SMILES>
ClC4=CC3=[C@@](C=C4O)[C@H]2C1=CC=CC=C1CC[C@@H]2N(C)CC3.Br
>  <STRUCTURE_Parent_SMILES>
ClC4=CC3=[C@@](C=C4O)[C@H]2C1=CC=CC=C1CC[C@@H]2N(C)CC3
>  <STRUCTURE_InChI>
InChI=1/C19H20ClNO.BrH/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;/h2-5,10-11,17,19,22H,6-9H2,1H3;1H/t17-,19+;/m0./s1
>  <STRUCTURE_InChIKey>
GAUWIDFICGEZKR-JUOYHRLABC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 28 30  0  0  0  0  0  0  0  0999 V2000
   13.7441    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9864    6.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9864    4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1892    4.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4118    4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4118    6.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1892    7.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5609    4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3581    4.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552    4.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326    4.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3581    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4986    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54888
>  <DSSTox_CID>
22597
>  <DSSTox_Generic_SID>
42597
>  <DSSTox_FileID>
571_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H26Cl2N2O
>  <STRUCTURE_MolecularWeight>
417.3713
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
L-741,741 hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]-1-(2-phenylethyl)piperidine hydrochloride
>  <STRUCTURE_SMILES>
ClC1=CC=C(C2=NNC(C3CCN(CCC4=CC=CC=C4)CC3)=C2C)C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(C2=NNC(C3CCN(CCC4=CC=CC=C4)CC3)=C2C)C=C1
>  <STRUCTURE_InChI>
InChI=1/C23H25ClN2O.ClH/c1-17-22(19-7-9-21(24)10-8-19)25-27-23(17)20-12-15-26(16-13-20)14-11-18-5-3-2-4-6-18;/h2-10,20H,11-16H2,1H3;1H
>  <STRUCTURE_InChIKey>
VYIFIEBTXXUVFH-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 27  0  0  1  0  0  0  0  0999 V2000
    2.2443   -4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -3.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -3.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4887   -4.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3665   -6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -7.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -7.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -3.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174   -4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -3.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -5.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
54889
>  <DSSTox_CID>
22598
>  <DSSTox_Generic_SID>
42598
>  <DSSTox_FileID>
572_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H18N2
>  <STRUCTURE_MolecularWeight>
274.3596
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
CY 208-243
>  <TestSubstance_CASRN>
100999-26-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(6aR,12bR)-7-methyl-4,6,6a,7,8,12b-hexahydroindolo[4,3-ab]phenanthridine
>  <STRUCTURE_SMILES>
[H][C@@]([C@@]4([H])C3)(C(C=CC=C5)=C5CN4C)C1=CC=CC2=C1C3=CN2
>  <STRUCTURE_Parent_SMILES>
[H][C@@]([C@@]4([H])C3)(C(C=CC=C5)=C5CN4C)C1=CC=CC2=C1C3=CN2
>  <STRUCTURE_InChI>
InChI=1/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1
>  <STRUCTURE_InChIKey>
WRNKIDLXXXIELU-IEBWSBKVBL
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 28 30  0  0  0  0  0  0  0  0999 V2000
    7.1860    6.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5091    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188    3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188    1.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6515    3.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6515    1.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6467    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756    5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9962    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708    6.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9915    4.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    7.0848    0.0000 Cl  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
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  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  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54890
>  <DSSTox_CID>
22599
>  <DSSTox_Generic_SID>
42599
>  <DSSTox_FileID>
573_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H26Cl2N2O
>  <STRUCTURE_MolecularWeight>
417.3713
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
L741,742 hydrochloride
>  <TestSubstance_CASRN>
156337-32-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [156337-32-5]
>  <STRUCTURE_ChemicalName_IUPAC>
4-[5-(4-chlorophenyl)-4-methylisoxazol-3-yl]-1-(2-phenylethyl)piperidine hydrochloride
>  <STRUCTURE_SMILES>
ClC1=CC=C(C2=C(C)C(C3CCN(CCC4=CC=CC=C4)CC3)=NO2)C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C(C2=C(C)C(C3CCN(CCC4=CC=CC=C4)CC3)=NO2)C=C1
>  <STRUCTURE_InChI>
InChI=1/C23H25ClN2O.ClH/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18;/h2-10,19H,11-16H2,1H3;1H
>  <STRUCTURE_InChIKey>
HZRPUQURUAXOHB-UHFFFAOYAF
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -3.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -3.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984   -4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -6.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124   -7.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -6.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -5.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121   -5.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0416   -5.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9741   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6244   -7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5716   -8.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421   -8.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4095   -7.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1473   -3.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -2.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8467   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1818    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441   -3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -1.7632    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
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  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
 19 21  1  0  0  0  0
 21 22  2  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
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <DSSTox_RID>
54891
>  <DSSTox_CID>
3474
>  <DSSTox_Generic_SID>
23474
>  <DSSTox_FileID>
574_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H29F2N3O
>  <STRUCTURE_MolecularWeight>
461.5462
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
pimozide
>  <TestSubstance_CASRN>
2062-78-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
>  <STRUCTURE_SMILES>
C1=CC5=C(C=C1)N(C4CCN(CCCC(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3)CC4)C(=O)N5
>  <STRUCTURE_Parent_SMILES>
C1=CC5=C(C=C1)N(C4CCN(CCCC(C2=CC=C(F)C=C2)C3=CC=C(F)C=C3)CC4)C(=O)N5
>  <STRUCTURE_InChI>
InChI=1/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/f/h31H
>  <STRUCTURE_InChIKey>
YVUQSNJEYSNKRX-VJSLDGLSCK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.4541   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463   -3.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6490   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6490   -5.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6490   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -4.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -6.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -6.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -5.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -5.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 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
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  3  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54892
>  <DSSTox_CID>
22601
>  <DSSTox_Generic_SID>
42601
>  <DSSTox_FileID>
575_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H26N4O5
>  <STRUCTURE_MolecularWeight>
450.487
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
PD 168077 maleate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-{[4-(2-cyanophenyl)piperazin-1-yl]methyl}-3-methylbenzamide (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
O=C(NCN2CCN(C3=CC=CC=C3C#N)CC2)C1=CC(C)=CC=C1.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(NCN2CCN(C3=CC=CC=C3C#N)CC2)C1=CC(C)=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C20H22N4O.C4H4O4/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;5-3(6)1-2-4(7)8/h2-8,13H,9-12,15H2,1H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h22H;5,7H
>  <STRUCTURE_InChIKey>
NAEUGRPISCANHO-JENGBWLBDU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 36 39  0  0  0  0  0  0  0  0999 V2000
    2.3062   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -2.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -3.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9025   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5148   -4.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9740   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -5.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9740   -6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111   -5.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -2.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2641   -6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4172   -5.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2641   -7.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5703   -6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4172   -8.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5703   -7.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7234   -8.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7234   -9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8764   -7.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -3.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
54893
>  <DSSTox_CID>
22602
>  <DSSTox_Generic_SID>
42602
>  <DSSTox_FileID>
576_ARYEXP_v1a
>  <STRUCTURE_Formula>
C30H35N3O3
>  <STRUCTURE_MolecularWeight>
485.6172
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
GR 103691
>  <TestSubstance_CASRN>
162408-66-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4'-acetyl-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}biphenyl-4-carboxamide
>  <STRUCTURE_SMILES>
O=C(C3=CC=C(C4=CC=C(C(C)=O)C=C4)C=C3)NCCCCN1CCN(C2=C(OC)C=CC=C2)CC1
>  <STRUCTURE_Parent_SMILES>
O=C(C3=CC=C(C4=CC=C(C(C)=O)C=C4)C=C3)NCCCCN1CCN(C2=C(OC)C=CC=C2)CC1
>  <STRUCTURE_InChI>
InChI=1/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)/f/h31H
>  <STRUCTURE_InChIKey>
JARNORYOPMINDY-VJSLDGLSCD
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3068   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -5.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -5.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -3.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -3.9729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4289   -3.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555   -5.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3260   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6531   -5.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2391   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -7.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -7.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  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
 24 25  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
>  <DSSTox_RID>
54894
>  <DSSTox_CID>
22603
>  <DSSTox_Generic_SID>
42603
>  <DSSTox_FileID>
577_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H27N3O2
>  <STRUCTURE_MolecularWeight>
365.4687
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
nafadotride
>  <TestSubstance_CASRN>
149649-22-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
>  <STRUCTURE_SMILES>
O=C(NCC3N(CCCC)CCC3)C2=C(OC)C1=CC=CC=C1C(C#N)=C2
>  <STRUCTURE_Parent_SMILES>
O=C(NCC3N(CCCC)CCC3)C2=C(OC)C1=CC=CC=C1C(C#N)=C2
>  <STRUCTURE_InChI>
InChI=1/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)/f/h24H
>  <STRUCTURE_InChIKey>
IDZASIQMRGPBCQ-LQFNOIFHCD
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    4.3698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9741    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    8.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    8.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    4.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620    6.5295    0.0000 Br  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
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54895
>  <DSSTox_CID>
22604
>  <DSSTox_Generic_SID>
42604
>  <DSSTox_FileID>
578_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H17BrClNO2
>  <STRUCTURE_MolecularWeight>
370.6687
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SKF 81297 hydrobromide
>  <TestSubstance_CASRN>
71636-61-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [71636-61-8]
>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
>  <STRUCTURE_SMILES>
ClC1=C(O)C(O)=CC2=C1CCNCC2C3=CC=CC=C3.Br
>  <STRUCTURE_Parent_SMILES>
ClC1=C(O)C(O)=CC2=C1CCNCC2C3=CC=CC=C3
>  <STRUCTURE_InChI>
InChI=1/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H
>  <STRUCTURE_InChIKey>
RMIJGBMRNYUZRG-UHFFFAOYAC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 27 29  0  0  0  0  0  0  0  0999 V2000
    8.2813    5.1948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    4.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    0.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2785    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2785    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0472    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4759    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4759    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072    4.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  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
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
54896
>  <DSSTox_CID>
22605
>  <DSSTox_Generic_SID>
42605
>  <DSSTox_FileID>
579_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H27ClN2O
>  <STRUCTURE_MolecularWeight>
382.9263
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
roxindole hydrochloride
>  <TestSubstance_CASRN>
119742-13-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [112192-04-8]
>  <STRUCTURE_ChemicalName_IUPAC>
3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol hydrochloride
>  <STRUCTURE_SMILES>
OC2=CC=C1NC=C(CCCCN3CCC(C4=CC=CC=C4)=CC3)C1=C2.Cl
>  <STRUCTURE_Parent_SMILES>
OC2=CC=C1NC=C(CCCCN3CCC(C4=CC=CC=C4)=CC3)C1=C2
>  <STRUCTURE_InChI>
InChI=1/C23H26N2O.ClH/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H
>  <STRUCTURE_InChIKey>
ZCEPVNSWLLJECX-UHFFFAOYAP
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.5353    1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.1382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    4.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    6.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    7.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2337    0.1687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    5.2979    0.0000 Br  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 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54897
>  <DSSTox_CID>
22606
>  <DSSTox_Generic_SID>
42606
>  <DSSTox_FileID>
580_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H19Br2NO
>  <STRUCTURE_MolecularWeight>
413.1469
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SKF 83566 hydrobromide
>  <TestSubstance_CASRN>
99295-33-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [99295-33-7]
>  <STRUCTURE_ChemicalName_IUPAC>
8-bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrobromide
>  <STRUCTURE_SMILES>
OC3=CC1=C(C=C3Br)CCN(C)CC1C2=CC=CC=C2.Br
>  <STRUCTURE_Parent_SMILES>
OC3=CC1=C(C=C3Br)CCN(C)CC1C2=CC=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C17H18BrNO.BrH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H
>  <STRUCTURE_InChIKey>
SDQJYYGODYRPBR-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0700    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    4.3857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2772    5.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    6.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    6.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    4.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    8.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    7.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    8.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    9.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    7.8941    0.0000 Cl  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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  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
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 18  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DSSTox_RID>
54898
>  <DSSTox_CID>
22607
>  <DSSTox_Generic_SID>
42607
>  <DSSTox_FileID>
581_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H17Cl2NO3
>  <STRUCTURE_MolecularWeight>
342.2171
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
fenoldopam hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [67227-56-9]
>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrochloride
>  <STRUCTURE_SMILES>
ClC1=C(O)C(O)=CC2=C1CCNCC2C3=CC=C(O)C=C3.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=C(O)C(O)=CC2=C1CCNCC2C3=CC=C(O)C=C3
>  <STRUCTURE_InChI>
InChI=1/C16H16ClNO3.ClH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
>  <STRUCTURE_InChIKey>
NLMPGIXLXSPNFS-UHFFFAOYAA
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 15 15  0  0  1  0  0  0  0  0999 V2000
    3.4625   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.0038    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
    4.6167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -2.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9250   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -3.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -2.0038    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  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
54899
>  <DSSTox_CID>
22609
>  <DSSTox_Generic_SID>
42609
>  <DSSTox_FileID>
582_ARYEXP_v1a
>  <STRUCTURE_Formula>
C7H8FN3O4
>  <STRUCTURE_MolecularWeight>
217.1545
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
(S)-(-)-5-fluorowillardine
>  <TestSubstance_CASRN>
140187-23-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
>  <STRUCTURE_SMILES>
O=C1NC(N(C[C@H](N)C(O)=O)C=C1F)=O
>  <STRUCTURE_Parent_SMILES>
O=C1NC(N(C[C@H](N)C(O)=O)C=C1F)=O
>  <STRUCTURE_InChI>
InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1/f/h10,13H
>  <STRUCTURE_InChIKey>
DBWPFHJYSTVBCZ-LULQDTHQDN
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    2.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    0.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    2.0915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6938    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9083    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1227    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9083    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3372    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3372    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5516    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4529    5.1107    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    5.0602    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
54900
>  <DSSTox_CID>
22610
>  <DSSTox_Generic_SID>
42610
>  <DSSTox_FileID>
583_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H19Br2ClN4S
>  <STRUCTURE_MolecularWeight>
470.6535
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
clobenpropit dihydrobromide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [145231-45-4]
>  <STRUCTURE_ChemicalName_IUPAC>
3-(1H-imidazol-5-yl)propyl N-(4-chlorobenzyl)imidothiocarbamate dihydrobromide
>  <STRUCTURE_SMILES>
N=C(NCC2=CC=C(Cl)C=C2)SCCCC1=CN=CN1.Br.Br
>  <STRUCTURE_Parent_SMILES>
N=C(NCC2=CC=C(Cl)C=C2)SCCCC1=CN=CN1
>  <STRUCTURE_InChI>
InChI=1/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H/f/h16,18-19H;;
>  <STRUCTURE_InChIKey>
JIJQPEZAVLJZBO-VJBBQXOYCX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.4926    1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    3.1382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4665    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    7.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    2.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    2.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2076    0.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0896    6.0065    0.0000 Br  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 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54901
>  <DSSTox_CID>
22611
>  <DSSTox_Generic_SID>
42611
>  <DSSTox_FileID>
584_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H22BrNO2
>  <STRUCTURE_MolecularWeight>
376.2875
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SKF 77434 hydrobromide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [104422-04-0]
>  <STRUCTURE_ChemicalName_IUPAC>
1-phenyl-3-prop-2-en-1-yl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
>  <STRUCTURE_SMILES>
OC3=CC1=C(C=C3O)CCN(CC=C)CC1C2=CC=CC=C2.Br
>  <STRUCTURE_Parent_SMILES>
OC3=CC1=C(C=C3O)CCN(CC=C)CC1C2=CC=CC=C2.Br
>  <STRUCTURE_InChI>
InChI=1/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H
>  <STRUCTURE_InChIKey>
JWQRAXTWDYUBFI-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 27 29  0  0  1  0  0  0  0  0999 V2000
    4.5950   -2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -2.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -4.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -4.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -2.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6424   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804   -0.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655   -2.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1633   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3913   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3913   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938   -0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  1  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
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54902
>  <DSSTox_CID>
22612
>  <DSSTox_Generic_SID>
42612
>  <DSSTox_FileID>
585_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H26ClN3O2
>  <STRUCTURE_MolecularWeight>
387.903
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
nemonapride
>  <TestSubstance_CASRN>
75272-39-8
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of (2S,3S)- and (2R,3R)- enantiomers; structure shown (2S,3S)-; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
>  <STRUCTURE_SMILES>
ClC1=C(NC)C=C(OC)C(C(N[C@H]2CCN(CC3=CC=CC=C3)[C@H]2C)=O)=C1
>  <STRUCTURE_Parent_SMILES>
ClC1=C(NC)C=C(OC)C(C(N[C@H]2CCN(CC3=CC=CC=C3)[C@H]2C)=O)=C1
>  <STRUCTURE_InChI>
InChI=1/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1/f/h24H
>  <STRUCTURE_InChIKey>
KRVOJOCLBAAKSJ-DZCGNKTDDR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.6735   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -6.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -6.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -4.3384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -3.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -2.0492    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6597   -6.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6746   -7.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -7.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045   -2.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609   -3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896   -3.2018    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 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  9 14  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54903
>  <DSSTox_CID>
22613
>  <DSSTox_Generic_SID>
42613
>  <DSSTox_FileID>
586_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H27N3O4S
>  <STRUCTURE_MolecularWeight>
369.479
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
amisulpride
>  <TestSubstance_CASRN>
71675-85-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide
>  <STRUCTURE_SMILES>
O=S(C1=C(N)C=C(OC)C(C(NCC2CCCN2CC)=O)=C1)(CC)=O
>  <STRUCTURE_Parent_SMILES>
O=S(C1=C(N)C=C(OC)C(C(NCC2CCCN2CC)=O)=C1)(CC)=O
>  <STRUCTURE_InChI>
InChI=1/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/f/h19H
>  <STRUCTURE_InChIKey>
NTJOBXMMWNYJFB-LILDFLRNCL
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9130   -3.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -3.3208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6299   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -1.9957    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6299   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -3.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -6.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54904
>  <DSSTox_CID>
22614
>  <DSSTox_Generic_SID>
42614
>  <DSSTox_FileID>
587_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H27NO3
>  <STRUCTURE_MolecularWeight>
317.4226
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
tetrabenazine
>  <TestSubstance_CASRN>
58-46-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
>  <STRUCTURE_SMILES>
O=C1CC(C(C=C3OC)=C(C=C3OC)CC2)N2CC1CC(C)C
>  <STRUCTURE_Parent_SMILES>
O=C1CC(C(C=C3OC)=C(C=C3OC)CC2)N2CC1CC(C)C
>  <STRUCTURE_InChI>
InChI=1/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
>  <STRUCTURE_InChIKey>
MKJIEFSOBYUXJB-UHFFFAOYAN
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 25 27  0  0  1  0  0  0  0  0999 V2000
    1.5990   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3272   -3.4725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4873   -2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6784   -1.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -4.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -4.6354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0083   -5.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489   -5.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111   -6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -8.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489   -8.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489   -3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489   -1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -5.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  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
 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
 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
M  END
>  <DSSTox_RID>
54905
>  <DSSTox_CID>
22615
>  <DSSTox_Generic_SID>
42615
>  <DSSTox_FileID>
588_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H25Cl2NO
>  <STRUCTURE_MolecularWeight>
378.3353
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3alpha-[(4-chlorophenyl)phenylmethoxy]tropane hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,5S)-3-[(4-chlorophenyl)(phenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane hydrochloride
>  <STRUCTURE_SMILES>
ClC4=CC=C(C=C4)C(C3=CC=CC=C3)OC1C[C@H](CC2)N(C)[C@H]2C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClC4=CC=C(C=C4)C(C3=CC=CC=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_InChI>
InChI=1/C21H24ClNO.ClH/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16;/h2-10,18-21H,11-14H2,1H3;1H/t18-,19+,20?,21?;
>  <STRUCTURE_InChIKey>
FXKCQWIUITUJFU-LXNLRXIRBE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 22 25  0  0  0  0  0  0  0  0999 V2000
    3.3924   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -4.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -5.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -6.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -8.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -8.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -5.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -4.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -7.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   -8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -7.5688    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 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
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 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>
54906
>  <DSSTox_CID>
22616
>  <DSSTox_Generic_SID>
42616
>  <DSSTox_FileID>
589_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H17ClN4
>  <STRUCTURE_MolecularWeight>
312.7967
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-desmethylclozapine
>  <TestSubstance_CASRN>
6104-71-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
8-chloro-11-piperazin-1-yl-5H-dibenzo[b,e][1,4]diazepine
>  <STRUCTURE_SMILES>
ClC1=CC=C3C(N=C(C4=C(C=CC=C4)N3)N2CCNCC2)=C1
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=C3C(N=C(C4=C(C=CC=C4)N3)N2CCNCC2)=C1
>  <STRUCTURE_InChI>
InChI=1/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
>  <STRUCTURE_InChIKey>
JNNOSTQEZICQQP-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 23  0  0  0  0  0  0  0  0999 V2000
    1.1591   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -4.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -3.9764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -1.3040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -3.1232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.8210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -2.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   -0.3059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54907
>  <DSSTox_CID>
22617
>  <DSSTox_Generic_SID>
42617
>  <DSSTox_FileID>
590_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H19ClF3NO
>  <STRUCTURE_MolecularWeight>
345.7871
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
fluoxetine hydrochloride
>  <TestSubstance_CASRN>
56296-78-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [54910-89-3]
>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride
>  <STRUCTURE_SMILES>
FC(F)(F)C(C=C2)=CC=C2OC(CCNC)C1=CC=CC=C1.Cl
>  <STRUCTURE_Parent_SMILES>
FC(F)(F)C(C=C2)=CC=C2OC(CCNC)C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C17H18F3NO.ClH/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;1H
>  <STRUCTURE_InChIKey>
GIYXAJPCNFJEHY-UHFFFAOYAS
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 20 22  0  0  1  0  0  0  0  0999 V2000
    1.6053   -2.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3403   -3.4862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4971   -2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.7890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -4.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -5.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54908
>  <DSSTox_CID>
22618
>  <DSSTox_Generic_SID>
42618
>  <DSSTox_FileID>
591_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H23NO2
>  <STRUCTURE_MolecularWeight>
273.37
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
tropanyl 3,5-dimethylbenzoate
>  <TestSubstance_CASRN>
85181-40-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
>  <STRUCTURE_SMILES>
O=C(C3=CC(C)=CC(C)=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_Parent_SMILES>
O=C(C3=CC(C)=CC(C)=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_InChI>
InChI=1/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16?
>  <STRUCTURE_InChIKey>
HDDNYFLPWFSBLN-XYPWUTKMBY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.6435    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    4.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    0.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    6.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712    7.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0629    8.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4629    5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   10.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    7.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   11.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <DSSTox_RID>
54909
>  <DSSTox_CID>
22619
>  <DSSTox_Generic_SID>
42619
>  <DSSTox_FileID>
592_ARYEXP_v1a
>  <STRUCTURE_Formula>
C26H37Cl2N3O6S
>  <STRUCTURE_MolecularWeight>
590.5595
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
RS 39604 hydrochloride
>  <TestSubstance_CASRN>
167710-87-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [161362-65-8]
>  <STRUCTURE_ChemicalName_IUPAC>
N-{2-[4-(3-{4-amino-5-chloro-2-[(3,5-dimethoxybenzyl)oxy]phenyl}-3-oxopropyl)piperidin-1-yl]ethyl}methanesulfonamide hydrochloride
>  <STRUCTURE_SMILES>
O=S(NCCN3CCC(CC3)CCC(C1=CC(Cl)=C(N)C=C1OCC2=CC(OC)=CC(OC)=C2)=O)(C)=O.Cl
>  <STRUCTURE_Parent_SMILES>
O=S(NCCN3CCC(CC3)CCC(C1=CC(Cl)=C(N)C=C1OCC2=CC(OC)=CC(OC)=C2)=O)(C)=O
>  <STRUCTURE_InChI>
InChI=1/C26H36ClN3O6S.ClH/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33;/h12-16,18,29H,4-11,17,28H2,1-3H3;1H
>  <STRUCTURE_InChIKey>
QSMYZGMJSGUWPM-UHFFFAOYAW
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6435    8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    9.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    6.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    4.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.9086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9135    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281    4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570    4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5017    2.3953    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
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54910
>  <DSSTox_CID>
22620
>  <DSSTox_Generic_SID>
42620
>  <DSSTox_FileID>
593_ARYEXP_v1a
>  <STRUCTURE_Formula>
C25H28Cl2N2O
>  <STRUCTURE_MolecularWeight>
443.4086
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
BRL 15572 hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [734517-40-9]
>  <STRUCTURE_ChemicalName_IUPAC>
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride
>  <STRUCTURE_SMILES>
ClC1=CC=CC(N2CCN(CC(O)C(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=CC=CC(N2CCN(CC(O)C(C4=CC=CC=C4)C3=CC=CC=C3)CC2)=C1
>  <STRUCTURE_InChI>
InChI=1/C25H27ClN2O.ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,24-25,29H,14-17,19H2;1H
>  <STRUCTURE_InChIKey>
KQGJIKWDFWLCHO-UHFFFAOYAA
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 31 34  0  0  0  0  0  0  0  0999 V2000
    4.6154   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -3.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   -5.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -5.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -4.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -4.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417   -0.7692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9711   -3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8686   -2.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3878   -5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -3.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673   -4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.3301    0.0000 O   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
    1.1538   -3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -5.1442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -2.8365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
54911
>  <DSSTox_CID>
22621
>  <DSSTox_Generic_SID>
42621
>  <DSSTox_FileID>
594_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H17F4N3O2
>  <STRUCTURE_MolecularWeight>
431.3829
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SB 228357
>  <TestSubstance_CASRN>
181629-93-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-fluoro-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide
>  <STRUCTURE_SMILES>
O=C(NC3=CC(C4=CC=CN=C4)=CC(F)=C3)N2C1=CC(C(F)(F)F)=C(OC)C=C1CC2
>  <STRUCTURE_Parent_SMILES>
O=C(NC3=CC(C4=CC=CN=C4)=CC(F)=C3)N2C1=CC(C(F)(F)F)=C(OC)C=C1CC2
>  <STRUCTURE_InChI>
InChI=1/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)/f/h28H
>  <STRUCTURE_InChIKey>
RRJLJKRFFRZRAF-LBOYIXSDCB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
    4.5883    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    3.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    4.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7259    5.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    5.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    8.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    7.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474    9.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105    3.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54912
>  <DSSTox_CID>
22622
>  <DSSTox_Generic_SID>
42622
>  <DSSTox_FileID>
595_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H17ClN4O
>  <STRUCTURE_MolecularWeight>
328.7961
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SB 206553 hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [158942-04-2]
>  <STRUCTURE_ChemicalName_IUPAC>
5-methyl-N-pyridin-3-yl-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide hydrochloride
>  <STRUCTURE_SMILES>
O=C(NC4=CC=CN=C4)N2C1=CC(C=CN3C)=C3C=C1CC2.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(NC4=CC=CN=C4)N2C1=CC(C=CN3C)=C3C=C1CC2
>  <STRUCTURE_InChI>
InChI=1/C17H16N4O.ClH/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14;/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22);1H/f/h19H;
>  <STRUCTURE_InChIKey>
VGEMBOFBPSNOIO-YQSQGLAYCY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0254   -5.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -5.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -6.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -6.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -5.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -2.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141   -3.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6642   -4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7537   -6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7537   -8.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -8.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504   -7.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -7.3799    0.0000 O   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
54913
>  <DSSTox_CID>
22623
>  <DSSTox_Generic_SID>
42623
>  <DSSTox_FileID>
596_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H25N3O8
>  <STRUCTURE_MolecularWeight>
459.4492
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex 2 maleic acid (2(C4H4O4))
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-methylquipazine dimaleate
>  <TestSubstance_CASRN>
28614-26-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-(4-methylpiperazin-1-yl)quinoline di[(2Z)-but-2-enedioate]
>  <STRUCTURE_SMILES>
O=C(O)/C=C\C(O)=O.CN1CCN(C3=NC2=CC=CC=C2C=C3)CC1.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
CN1CCN(C3=NC2=CC=CC=C2C=C3)CC1
>  <STRUCTURE_InChI>
InChI=1/C14H17N3.2C4H4O4/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14;2*5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/f/h;2*5,7H
>  <STRUCTURE_InChIKey>
HNSITEGFVDCKMF-LCYOARCZDK
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4289    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    6.9998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8577    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866    4.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    0.7084    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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
54914
>  <DSSTox_CID>
22624
>  <DSSTox_Generic_SID>
42624
>  <DSSTox_FileID>
597_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H25NO
>  <STRUCTURE_MolecularWeight>
295.4186
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
MDL 11,939
>  <TestSubstance_CASRN>
107703-78-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
phenyl[1-(2-phenylethyl)piperidin-4-yl]methanol
>  <STRUCTURE_SMILES>
OC(C2CCN(CCC3=CC=CC=C3)CC2)C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
OC(C2CCN(CCC3=CC=CC=C3)CC2)C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
>  <STRUCTURE_InChIKey>
AXNGJCOYCMDPQG-UHFFFAOYAQ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1301    9.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    9.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    7.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5975    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975    9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0890    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974    7.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974    9.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1974    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8889    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8889    6.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2889    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2889    6.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974    7.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3974    7.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0889    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974    4.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2889    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974    2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890   10.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2889    1.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8889    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    5.7685    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
  3  5  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <DSSTox_RID>
54915
>  <DSSTox_CID>
22625
>  <DSSTox_Generic_SID>
42625
>  <DSSTox_FileID>
598_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H31ClN4O4
>  <STRUCTURE_MolecularWeight>
523.0231
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SB 216641 hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [170230-39-4]
>  <STRUCTURE_ChemicalName_IUPAC>
N-{3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl}-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride
>  <STRUCTURE_SMILES>
O=C(NC4=CC(OCCN(C)C)=C(OC)C=C4)C1=CC=C(C2=CC=C(C3=NOC(C)=N3)C=C2C)C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(NC4=CC(OCCN(C)C)=C(OC)C=C4)C1=CC=C(C2=CC=C(C3=NOC(C)=N3)C=C2C)C=C1
>  <STRUCTURE_InChI>
InChI=1/C28H30N4O4.ClH/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4;/h6-13,16-17H,14-15H2,1-5H3,(H,30,33);1H/f/h30H;
>  <STRUCTURE_InChIKey>
JPBMDMNORXKGHZ-YMQCMXKZCA
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 31 32  0  0  0  0  0  0  0  0999 V2000
    2.3077   -4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -3.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -3.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -3.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -3.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608   -2.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -5.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3684   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6761   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8299   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8299   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9837   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9485   -5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786   -5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -4.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9517   -4.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356   -6.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -6.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  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 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
54916
>  <DSSTox_CID>
22626
>  <DSSTox_Generic_SID>
42626
>  <DSSTox_FileID>
599_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H28FNO5
>  <STRUCTURE_MolecularWeight>
429.4812
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex oxalic acid (C2H2O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
4F 4PP oxalate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(4-fluorophenyl)[1-(4-phenylbutyl)piperidin-4-yl]methanone ethanedioate
>  <STRUCTURE_SMILES>
O=C(C2CCN(CCCCC3=CC=CC=C3)CC2)C1=CC=C(F)C=C1.O=C(O)C(O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(C2CCN(CCCCC3=CC=CC=C3)CC2)C1=CC=C(F)C=C1
>  <STRUCTURE_InChI>
InChI=1/C22H26FNO.C2H2O4/c23-21-11-9-19(10-12-21)22(25)20-13-16-24(17-14-20)15-5-4-8-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-3,6-7,9-12,20H,4-5,8,13-17H2;(H,3,4)(H,5,6)/f/h;3,5H
>  <STRUCTURE_InChIKey>
VUJYJCRJPFMHEM-OMSGVYSPCX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 40 45  0  0  0  0  0  0  0  0999 V2000
   16.3007   -5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007   -6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1568   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1568   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0129   -5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0129   -6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558   -4.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3343   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5558   -6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578   -4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9793   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578   -6.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2390   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9549   -3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9558   -3.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2885   -4.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2344   -2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6606   -1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971   -2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9408   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2793   -7.5466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 39  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <DSSTox_RID>
54917
>  <DSSTox_CID>
22627
>  <DSSTox_Generic_SID>
42627
>  <DSSTox_FileID>
600_ARYEXP_v1a
>  <STRUCTURE_Formula>
C32H33ClN4O3
>  <STRUCTURE_MolecularWeight>
557.0824
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SB 224289 hydrochloride
>  <TestSubstance_CASRN>
180084-26-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine] hydrochloride
>  <STRUCTURE_SMILES>
O=C(C5=CC=C(C6=C(C)C=C(C7=NOC(C)=N7)C=C6)C=C5)N(CC3)C1=C3C=C2C(C4(CCN(C)CC4)CO2)=C1.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(C5=CC=C(C6=C(C)C=C(C7=NOC(C)=N7)C=C6)C=C5)N(CC3)C1=C3C=C2C(C4(CCN(C)CC4)CO2)=C1
>  <STRUCTURE_InChI>
InChI=1/C32H32N4O3.ClH/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32;/h4-9,16-18H,10-15,19H2,1-3H3;1H
>  <STRUCTURE_InChIKey>
GKGKBZYMDILCOF-UHFFFAOYAW
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 31 33  0  0  0  0  0  0  0  0999 V2000
    2.3066   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636   -2.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6701   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6701   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8234   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8234   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9767   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9767   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168   -4.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.6728    0.0000 O   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
   16.1140   -0.0160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7640   -5.4301    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
  2  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  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 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
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
54918
>  <DSSTox_CID>
22628
>  <DSSTox_Generic_SID>
42628
>  <DSSTox_FileID>
601_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H27ClFN3O2
>  <STRUCTURE_MolecularWeight>
443.9415
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
S 14506 hydrochloride
>  <TestSubstance_CASRN>
135721-98-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride
>  <STRUCTURE_SMILES>
O=C(C4=CC=C(F)C=C4)NCCN1CCN(C2=CC=CC3=C2C=C(OC)C=C3)CC1.Cl
>  <STRUCTURE_Parent_SMILES>
O=C(C4=CC=C(F)C=C4)NCCN1CCN(C2=CC=CC3=C2C=C(OC)C=C3)CC1
>  <STRUCTURE_InChI>
InChI=1/C24H26FN3O2.ClH/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19;/h2-10,17H,11-16H2,1H3,(H,26,29);1H/f/h26H;
>  <STRUCTURE_InChIKey>
HWLZKPKZVOLFGK-MNAAGPPHCD
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 24  0  0  0  0  0  0  0  0999 V2000
    1.4004    2.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    4.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    4.3700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3745    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    5.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    6.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280    6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    8.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7736    6.4959    0.0000 Br  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 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54919
>  <DSSTox_CID>
22629
>  <DSSTox_Generic_SID>
42629
>  <DSSTox_FileID>
602_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H21BrClNO2
>  <STRUCTURE_MolecularWeight>
398.7218
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SKF 83959 hydrobromide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [80751-85-5]
>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
>  <STRUCTURE_SMILES>
ClC1=C(O)C(O)=CC2=C1CCN(C)CC2C3=CC(C)=CC=C3.Br
>  <STRUCTURE_Parent_SMILES>
ClC1=C(O)C(O)=CC2=C1CCN(C)CC2C3=CC(C)=CC=C3
>  <STRUCTURE_InChI>
InChI=1/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H
>  <STRUCTURE_InChIKey>
FHYWNBUFNGHNCP-UHFFFAOYAS
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.6465    3.4131    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5082    2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    4.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    3.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    0.3548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086    2.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403    7.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    8.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    6.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2498    6.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2498    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    5.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848    5.4068    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  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DSSTox_RID>
54920
>  <DSSTox_CID>
22630
>  <DSSTox_Generic_SID>
42630
>  <DSSTox_FileID>
603_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H28N2O4S2
>  <STRUCTURE_MolecularWeight>
472.6201
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex maleic acid (C4H4O4)
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
methiothepin maleate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [20229-30-5]
>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate
>  <STRUCTURE_SMILES>
CN2CCN(CC2)C1C(C=C3SC)=C(C=C3)SC4=C(C=CC=C4)C1.O=C(O)/C=C\C(O)=O
>  <STRUCTURE_Parent_SMILES>
CN2CCN(CC2)C1C(C=C3SC)=C(C=C3)SC4=C(C=CC=C4)C1
>  <STRUCTURE_InChI>
InChI=1/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/f/h;5,7H
>  <STRUCTURE_InChIKey>
IWDBEHWZGDSFHR-YQUVJEFBDA
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 20 21  0  0  1  0  0  0  0  0999 V2000
    2.4287    6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    7.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5878    6.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    4.9756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1829    8.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    8.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    2.4119    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    6.3249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  8  9  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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>
54921
>  <DSSTox_CID>
22631
>  <DSSTox_Generic_SID>
42631
>  <DSSTox_FileID>
604_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H16Cl3N
>  <STRUCTURE_MolecularWeight>
328.6639
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
indatraline hydrochloride
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; parent [86939-10-8]
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride
>  <STRUCTURE_SMILES>
ClC3=CC=[C@@](C=C3Cl)[C@H]2C1=CC=CC=C1[C@H](NC)C2.Cl
>  <STRUCTURE_Parent_SMILES>
ClC3=CC=[C@@](C=C3Cl)[C@H]2C1=CC=CC=C1[C@H](NC)C2
>  <STRUCTURE_InChI>
InChI=1/C16H15Cl2N.ClH/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10;/h2-8,13,16,19H,9H2,1H3;1H/t13-,16+;/m0./s1
>  <STRUCTURE_InChIKey>
QICQDZXGZOVTEF-MELYUZJYBU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 20 22  0  0  1  0  0  0  0  0999 V2000
    1.6053   -2.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3403   -3.4862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4971   -2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.7890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6810   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -4.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -5.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -2.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54922
>  <DSSTox_CID>
22632
>  <DSSTox_Generic_SID>
42632
>  <DSSTox_FileID>
605_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H17Cl2NO2
>  <STRUCTURE_MolecularWeight>
314.207
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
MDL 72222
>  <TestSubstance_CASRN>
40796-97-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate
>  <STRUCTURE_SMILES>
O=C(C3=CC(Cl)=CC(Cl)=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_Parent_SMILES>
O=C(C3=CC(Cl)=CC(Cl)=C3)OC1C[C@H](CC2)N(C)[C@H]2C1
>  <STRUCTURE_InChI>
InChI=1/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
>  <STRUCTURE_InChIKey>
MNJNPLVXBISNSX-PBWFPOADBR
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.2489   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -2.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662   -3.7322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -8.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219   -1.7066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54923
>  <DSSTox_CID>
22633
>  <DSSTox_Generic_SID>
42633
>  <DSSTox_FileID>
606_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H24Cl2N2
>  <STRUCTURE_MolecularWeight>
351.3133
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
clomipramine hydrochloride
>  <TestSubstance_CASRN>
17321-77-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [303-49-1]
>  <STRUCTURE_ChemicalName_IUPAC>
3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride
>  <STRUCTURE_SMILES>
ClC1=CC(N(CCCN(C)C)C2=C(CC3)C=CC=C2)=C3C=C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClC1=CC(N(CCCN(C)C)C2=C(CC3)C=CC=C2)=C3C=C1
>  <STRUCTURE_InChI>
InChI=1/C19H23ClN2.ClH/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;1H
>  <STRUCTURE_InChIKey>
WIMWMKZEIBHDTH-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4916    2.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    4.3877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4652    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    6.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    8.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    7.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713    7.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    7.4071    0.0000 Br  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 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  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 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54924
>  <DSSTox_CID>
22634
>  <DSSTox_Generic_SID>
42634
>  <DSSTox_FileID>
607_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H23ClBrNO2
>  <STRUCTURE_MolecularWeight>
424.7591
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HBr
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SKF 83822 hydrobromide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [74115-08-5]
>  <STRUCTURE_ChemicalName_IUPAC>
6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
>  <STRUCTURE_SMILES>
OC3=CC1=C(C(Cl)=C3O)CCN(CC=C)CC1C2=CC(C)=CC=C2.Br
>  <STRUCTURE_Parent_SMILES>
OC3=CC1=C(C(Cl)=C3O)CCN(CC=C)CC1C2=CC(C)=CC=C2.Br
>  <STRUCTURE_InChI>
InChI=1/C20H22ClNO2.BrH/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14;/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3;1H
>  <STRUCTURE_InChIKey>
CFWPKYBBXBANLU-UHFFFAOYAF
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MTAB-34
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MTAB-34
$$$$
 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
    0.3567   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -1.6135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7684   -2.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1440   -3.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -0.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.7534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4117   -4.8574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9382   -6.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -3.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -4.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -7.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  1  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 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  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 12  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  6  0  0  0
 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>
54925
>  <DSSTox_CID>
22636
>  <DSSTox_Generic_SID>
42636
>  <DSSTox_FileID>
608_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-10345
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10345
$$$$
101113  0  0  1  0  0  0  0  0999 V2000
    5.1017  -11.1598    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5245   -9.9613    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985  -11.4557    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -8.7628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384  -10.6262    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4384   -9.2960    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3983   -8.4667    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903  -11.2912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7422  -10.6260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5902   -8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -9.2959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4213  -11.9510    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -7.9708    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724  -12.1998    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570  -12.0024    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362  -13.0391    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8292  -12.8385    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190  -14.2679    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.8785    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145  -12.4128    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904  -12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941  -11.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0459  -10.6258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8939   -8.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   -9.2958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0860  -11.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3826  -11.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856   -8.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3824   -8.7622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9596   -9.9605    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9595   -7.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562   -7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2564  -10.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2963   -9.4269    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2961   -8.0968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7202  -11.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -7.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423  -11.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -7.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8696   -7.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5812  -11.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1511   -7.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1511  -10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4610   -6.8469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.4610  -10.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6129   -7.5120    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6129  -10.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0679   -8.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031  -10.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3008   -6.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2629   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1676   -4.5565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8511   -7.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2433   -5.7549    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.4940   -4.6558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.5696   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1467   -4.4570    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.0711   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   -3.3581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.6808   -8.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3898   -6.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3793   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9009   -6.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9519   -3.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4536   -4.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6448   -2.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5524   -3.9550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.7436   -1.3021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.7997   -2.6481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.0504   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5606   -4.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8160   -4.3831    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.0550   -2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0632   -3.0763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.9301   -5.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -2.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0059   -1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3552   -5.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6839   -5.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0129   -5.3413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.2391   -2.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.4583   -2.9865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.8026   -4.2712    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5448   -6.5602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   32.8665   -6.7090    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.1242   -4.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6566   -5.6443    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.4653   -5.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3775   -1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2395   -6.4165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5560   -3.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2451   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4664   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7551   -7.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3985   -7.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4634   -6.7018    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4020   -4.5426    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6898   -4.9257    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7276   -6.2550    0.0001 C   0  0  3  0  0  0  0  0  0  0  0  0
   36.8244   -7.0076    0.0001 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 14  1  0  0  0  0
  1 20  1  6  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  1  0  0  0
  8  9  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  6  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 37  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  6  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  1  0  0  0
 26 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  1  0  0  0
 30 33  1  0  0  0  0
 30 41  1  6  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 34 49  1  6  0  0  0
 35 42  1  0  0  0  0
 35 50  1  1  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 51  1  0  0  0  0
 44 46  1  0  0  0  0
 44 61  1  1  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 53  1  0  0  0  0
 46 60  1  6  0  0  0
 47 48  1  0  0  0  0
 51 52  1  0  0  0  0
 52 55  1  0  0  0  0
 52 62  1  1  0  0  0
 53 54  1  0  0  0  0
 54 56  1  0  0  0  0
 54 55  1  0  0  0  0
 54 63  1  6  0  0  0
 55 58  1  0  0  0  0
 55 64  1  1  0  0  0
 56 57  1  0  0  0  0
 57 65  1  0  0  0  0
 57 59  1  0  0  0  0
 57 75  1  6  0  0  0
 58 59  1  0  0  0  0
 59 66  1  0  0  0  0
 59 76  1  1  0  0  0
 65 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 71  1  0  0  0  0
 67 69  1  0  0  0  0
 67 79  1  6  0  0  0
 68 70  1  0  0  0  0
 68 77  1  6  0  0  0
 69 70  1  0  0  0  0
 69 73  1  0  0  0  0
 69 78  1  1  0  0  0
 71 72  1  0  0  0  0
 72 80  1  0  0  0  0
 72 74  1  0  0  0  0
 72 89  1  6  0  0  0
 73 74  1  0  0  0  0
 74 82  1  0  0  0  0
 74 90  1  1  0  0  0
 80 81  1  0  0  0  0
 81 85  1  0  0  0  0
 81 84  1  0  0  0  0
 81 91  1  6  0  0  0
 82 83  1  0  0  0  0
 82 93  1  1  0  0  0
 83 84  1  0  0  0  0
 83 94  1  6  0  0  0
 84 87  1  0  0  0  0
 84 92  1  1  0  0  0
 85 86  1  0  0  0  0
 85 95  1  6  0  0  0
 86 88  1  0  0  0  0
 86 96  1  1  0  0  0
 87 88  1  0  0  0  0
 88 97  1  0  0  0  0
 88 98  1  1  0  0  0
 97100  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  1  0  0  0
M  END
>  <DSSTox_RID>
54926
>  <DSSTox_CID>
22637
>  <DSSTox_Generic_SID>
42637
>  <DSSTox_FileID>
609_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-10768
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10768
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54927
>  <DSSTox_Generic_SID>
40872
>  <DSSTox_FileID>
610_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin 17 (IL-17)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-11345
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11345
$$$$
 23 27  0  0  0  0  0  0  0  0999 V2000
    5.4986   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -3.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -3.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -5.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -7.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -5.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -6.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675   -1.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -2.6612    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7675   -3.7362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5430   -4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8119   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8119   -3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    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 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
54928
>  <DSSTox_CID>
35
>  <DSSTox_Generic_SID>
20035
>  <DSSTox_FileID>
611_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H12O6
>  <STRUCTURE_MolecularWeight>
312.2736
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
aflatoxin B1
>  <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>
E-GEOD-11382
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11382
$$$$
 35 35  0  0  1  0  0  0  0  0999 V2000
    2.3086   -4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -5.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -5.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -3.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -3.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2184   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -5.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -3.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270   -3.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6813   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270   -5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813   -5.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813   -7.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356   -3.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9899   -3.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8356   -5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1282   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9899   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1282   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2825   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1282   -5.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2825   -3.3347    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
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
54929
>  <DSSTox_CID>
22639
>  <DSSTox_Generic_SID>
42639
>  <DSSTox_FileID>
612_ARYEXP_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>
InChI=1/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1/f/h27-29H
>  <STRUCTURE_InChIKey>
TZYWCYJVHRLUCT-BPTJUENBDG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-8383
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8383
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.0564    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -1.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -2.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -4.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -3.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992   -4.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   -5.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -6.2738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453   -6.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 15 21  1  0  0  0  0
 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>
54930
>  <DSSTox_CID>
627
>  <DSSTox_Generic_SID>
20627
>  <DSSTox_FileID>
613_ARYEXP_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>
E-MEXP-1671
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671
$$$$
 14 16  0  0  1  0  0  0  0  0999 V2000
    0.0000   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2113   -2.6106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600   -3.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1536   -3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -3.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -5.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.4149    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
  3  5  1  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
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
54931
>  <DSSTox_CID>
21752
>  <DSSTox_Generic_SID>
41752
>  <DSSTox_FileID>
614_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H12O4
>  <STRUCTURE_MolecularWeight>
196.1999
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
cantharidin
>  <TestSubstance_CASRN>
56-25-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3aR,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione
>  <STRUCTURE_SMILES>
O=C(O3)[C@@]2(C)C1CCC([C@](C)2C3=O)O1
>  <STRUCTURE_Parent_SMILES>
O=C(O3)[C@@]2(C)C1CCC([C@](C)2C3=O)O1
>  <STRUCTURE_InChI>
InChI=1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5?,6?,9-,10+
>  <STRUCTURE_InChIKey>
DHZBEENLJMYSHQ-OBDNUKKEBF
>  <Substance_modify_yyyymmdd>
20080825
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1671
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671
$$$$
  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3995    0.0000    0.0000 F   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54932
>  <DSSTox_CID>
630
>  <DSSTox_Generic_SID>
20630
>  <DSSTox_FileID>
615_ARYEXP_v1a
>  <STRUCTURE_Formula>
FNa
>  <STRUCTURE_MolecularWeight>
41.9882
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
NaF
>  <TestSubstance_CASRN>
7681-49-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium fluoride
>  <STRUCTURE_SMILES>
[Na+].[F-]
>  <STRUCTURE_InChI>
InChI=1/FH.Na/h1H;/q;+1/p-1/fF.Na/h1h;/q-1;m
>  <STRUCTURE_InChIKey>
PUZPDOWCWNUUKD-LMRIFGCZCH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1671
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1671
$$$$
 65 71  0  0  1  0  0  0  0  0999 V2000
    4.4705  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435  -14.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406  -13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705  -15.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836  -14.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406  -15.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435  -16.7925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4836  -12.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537  -12.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406  -11.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807  -11.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705  -11.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -9.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -7.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -7.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -6.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734   -5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -6.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -1.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202   -1.8267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4276   -1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4276   -4.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813   -3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9665   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7932   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349   -1.8267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8886   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0620   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349   -4.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349   -5.8165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8886   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8886   -7.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   -8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1800   -7.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   -9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3336   -8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1800  -10.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3336   -9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4276   -5.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -8.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3919   -2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5456   -2.3074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2156    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   -0.4967    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -6.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -7.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202   -5.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202   -8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9665   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9665   -7.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  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
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 36 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 56  2  0  0  0  0
 40 57  1  0  0  0  0
 40 58  1  0  0  0  0
 40 59  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  1  0  0  0
 44 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  2  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
>  <DSSTox_RID>
54933
>  <DSSTox_CID>
22640
>  <DSSTox_Generic_SID>
42640
>  <DSSTox_FileID>
616_ARYEXP_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>
E-GEOD-10841
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10841
$$$$
 56 61  0  0  1  0  0  0  0  0999 V2000
    3.9926  -12.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500  -13.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617  -12.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926  -15.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883  -13.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617  -15.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500  -16.3071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9883  -11.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574  -11.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -9.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -9.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -9.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -9.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -7.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -7.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -2.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852   -1.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6469   -1.3309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8014   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9559   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8014   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -1.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9559   -3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043   -0.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488   -1.3309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.4033   -1.9883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2488    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488   -3.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2488   -5.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4033   -5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104   -5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4033   -7.3117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5578   -7.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7123   -7.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5578   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8668   -7.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7123   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8668   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9559   -5.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8014   -5.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6469   -5.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8014   -7.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  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
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  2  0  0  0  0
 36 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  1  0  0  0
 44 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <DSSTox_RID>
54934
>  <DSSTox_CID>
22641
>  <DSSTox_Generic_SID>
42641
>  <DSSTox_FileID>
617_ARYEXP_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>
E-GEOD-10841
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10841
$$$$
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3107   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.0058    0.0000 C   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
    1.1553   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -3.9955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766   -2.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -2.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6926   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1425   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1425   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6926   -3.9955    0.0000 S   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
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <DSSTox_RID>
54935
>  <DSSTox_CID>
22642
>  <DSSTox_Generic_SID>
42642
>  <DSSTox_FileID>
618_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-11552;E-GEOD-11550;E-GEOD-11551
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11552;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11550;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11551
$$$$
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.2938   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5140   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8228   -2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833   -4.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9921   -2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54936
>  <DSSTox_CID>
21133
>  <DSSTox_Generic_SID>
41133
>  <DSSTox_FileID>
619_ARYEXP_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  (SAHA)
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-11582;E-GEOD-10089
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10089
$$$$
 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
    4.6075   -4.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9112   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -5.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -3.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -4.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3668   -3.9970    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -4.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668   -7.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187   -5.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
54937
>  <DSSTox_CID>
20980
>  <DSSTox_Generic_SID>
40980
>  <DSSTox_FileID>
620_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-11582;E-GEOD-6034;E-GEOD-9782
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11582;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6034;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9782
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54938
>  <DSSTox_Generic_SID>
42527
>  <DSSTox_FileID>
621_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Black Raspberry Gel
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10174
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10174
$$$$
 32 34  0  0  1  0  0  0  0  0999 V2000
    5.7468   -5.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7468   -7.3131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5951   -5.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5951   -7.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -5.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4550   -7.3131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5951   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -5.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -5.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -7.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985   -7.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -5.9656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2248   -5.2977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0617   -7.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -5.9656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2248   -7.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3650   -7.2900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2248   -3.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -5.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -7.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -9.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -9.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -3.9848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517   -3.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4550   -3.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2918   -1.3359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    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  8  1  1  0  0  0
  2  4  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 12  8  1  6  0  0  0
 23  9  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 17 20  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
 28 30  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54939
>  <DSSTox_CID>
3680
>  <DSSTox_Generic_SID>
23680
>  <DSSTox_FileID>
622_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-10030;E-GEOD-9989;E-GEOD-9991
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10030;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9989;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9991
$$$$
 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
    5.5104   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -3.6682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6637   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -4.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -3.0115    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
  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 16  1  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 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 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>
54940
>  <DSSTox_CID>
22644
>  <DSSTox_Generic_SID>
42644
>  <DSSTox_FileID>
623_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H28O4
>  <STRUCTURE_MolecularWeight>
308.4125
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Phytoprostane A1
>  <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>
E-GEOD-10719
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10719
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    2.2564   -0.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3318   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -2.2432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4006   -0.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9850   -2.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7701   -3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -1.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -0.2903    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  8  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5  6  1  1  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54941
>  <DSSTox_CID>
3081
>  <DSSTox_Generic_SID>
41159
>  <DSSTox_FileID>
624_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H12O6
>  <STRUCTURE_MolecularWeight>
180.1559
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
monomer of polymer
>  <TestSubstance_ChemicalName>
Fructooligosaccharides (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>
E-GEOD-8587;E-GEOD-5943
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8587;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5943
$$$$
 22 21  0  0  0  0  0  0  0  0999 V2000
    5.9867   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -6.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -6.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -4.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722   -4.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -3.4423    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54942
>  <DSSTox_CID>
21023
>  <DSSTox_Generic_SID>
41023
>  <DSSTox_FileID>
625_ARYEXP_v1a
>  <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>
E-GEOD-9533;E-GEOD-4327
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9533;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4327
$$$$
 20 19  0  0  0  0  0  0  0  0999 V2000
    0.6647   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704   -5.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -5.7847    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
    1.9941   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470   -4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6354   -1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6413   -2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9586   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9648   -1.2036    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  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54943
>  <DSSTox_CID>
5809
>  <DSSTox_Generic_SID>
25809
>  <DSSTox_FileID>
626_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H34O2
>  <STRUCTURE_MolecularWeight>
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>
Treatment
>  <Experiment_Accession>
E-GEOD-9533
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9533
$$$$
 34 39  0  0  1  0  0  0  0  0999 V2000
    3.1289   -8.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -8.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -8.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -7.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -8.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956  -10.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478  -10.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -5.6174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1621   -5.2536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7484   -6.3887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0124   -3.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7879   -7.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -4.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3700   -5.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2993   -4.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -6.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -5.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -4.1912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3970   -4.1912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9936   -5.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936   -3.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2015   -3.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824   -2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9791   -1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5779   -3.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -2.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -7.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 12 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  6  0  0  0
 14 33  1  0  0  0  0
 16 19  1  6  0  0  0
 17 19  1  1  0  0  0
 17 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
54944
>  <DSSTox_CID>
22648
>  <DSSTox_Generic_SID>
42648
>  <DSSTox_FileID>
627_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H28O11
>  <STRUCTURE_MolecularWeight>
480.4618
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Paeoniflorin extracted from paeony (Paeoniae radix) root
>  <TestSubstance_CASRN>
23180-57-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
STEREOCHEM
>  <STRUCTURE_ChemicalName_IUPAC>
[(1aS,2R,3aR,5R,5aR,5bS)-1a-(b-D-glucopyranosyloxy)-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate
>  <STRUCTURE_SMILES>
O=C(OC[C@]23[C@@H]4O[C@@](C5)(C)[C@@](O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)2C[C@H]3[C@]5(O)O4)C1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
O=C(OC[C@]23[C@@H]4O[C@@](C5)(C)[C@@](O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)2C[C@H]3[C@]5(O)O4)C1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20-,21+,22-,23-/m1/s1
>  <STRUCTURE_InChIKey>
YKRGDOXKVOZESV-KGXMYOJEBG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8228
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8228
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    5.3224   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -4.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381   -1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981   -0.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -4.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381   -5.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -7.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981   -6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719   -7.3416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 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 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54945
>  <DSSTox_CID>
21120
>  <DSSTox_Generic_SID>
41120
>  <DSSTox_FileID>
628_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H14FN3O
>  <STRUCTURE_MolecularWeight>
331.3431
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
SB202190
>  <TestSubstance_CASRN>
152121-30-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
4-[5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-imidazol-2-yl]phenol
>  <STRUCTURE_SMILES>
OC1=CC=C(C2=NC(C3=CC=NC=C3)=C(C4=CC=C(F)C=C4)N2)C=C1
>  <STRUCTURE_Parent_SMILES>
OC1=CC=C(C2=NC(C3=CC=NC=C3)=C(C4=CC=C(F)C=C4)N2)C=C1
>  <STRUCTURE_InChI>
InChI=1/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)/f/h23H
>  <STRUCTURE_InChIKey>
QHKYPYXTTXKZST-MPIMZMORCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8388
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388
$$$$
 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3066   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -3.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -3.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -5.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -5.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
54946
>  <DSSTox_CID>
22650
>  <DSSTox_Generic_SID>
42650
>  <DSSTox_FileID>
629_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H17NO3
>  <STRUCTURE_MolecularWeight>
307.3432
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
LY294002
>  <TestSubstance_CASRN>
154447-36-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-morpholin-4-yl-8-phenyl-4H-chromen-4-one
>  <STRUCTURE_SMILES>
O=C2C1=CC=CC(C3=CC=CC=C3)=C1OC(N4CCOCC4)=C2
>  <STRUCTURE_Parent_SMILES>
O=C2C1=CC=CC(C3=CC=CC=C3)=C1OC(N4CCOCC4)=C2
>  <STRUCTURE_InChI>
InChI=1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
>  <STRUCTURE_InChIKey>
CZQHHVNHHHRRDU-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8388;E-SMDB-3500
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8388;http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-3500
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54947
>  <DSSTox_Generic_SID>
42528
>  <DSSTox_FileID>
630_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Transforming Growth Factor-alpha (TGF-alpha)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-8531
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8531
$$$$
 39 38  0  0  0  0  0  0  0  0999 V2000
   16.1152  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -14.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196  -15.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558  -16.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558  -17.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7080  -18.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7080  -19.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8603  -20.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1152  -10.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629  -12.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107  -10.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5062  -11.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522  -12.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540  -13.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629   -9.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629   -8.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1152   -7.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1152   -6.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674   -5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674   -4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4196   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107   -7.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <DSSTox_RID>
54948
>  <DSSTox_CID>
22651
>  <DSSTox_Generic_SID>
42651
>  <DSSTox_FileID>
631_ARYEXP_v1a
>  <STRUCTURE_Formula>
C33H62O6
>  <STRUCTURE_MolecularWeight>
554.8418
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
tridecanoin C10:0
>  <TestSubstance_CASRN>
621-71-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl tridecanoate
>  <STRUCTURE_SMILES>
O=C(OC(COC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O)CCCCCCCCC
>  <STRUCTURE_Parent_SMILES>
O=C(OC(COC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O)CCCCCCCCC
>  <STRUCTURE_InChI>
InChI=1/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
>  <STRUCTURE_InChIKey>
LADGBHLMCUINGV-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 69 68  0  0  0  0  0  0  0  0999 V2000
    8.0595  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -13.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541  -23.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541  -21.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -13.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595  -15.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054  -21.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -15.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054  -19.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568  -23.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622  -23.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568  -19.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568  -17.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595  -23.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -17.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6649  -23.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027  -21.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027  -23.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -13.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -11.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162  -13.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676  -13.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4216   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4216   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6649  -13.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162  -11.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2703   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2703   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676  -11.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2703   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1189   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6649   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1189   -7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1189   -9.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5730   -5.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5730   -3.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135   -9.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622  -11.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -9.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108   -7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  1  0  0  0  0
 29 46  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 44  1  0  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 48 49  2  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 50 51  2  0  0  0  0
 50 55  1  0  0  0  0
 50 69  1  0  0  0  0
 51 54  1  0  0  0  0
 51 68  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 66  1  0  0  0  0
 57 62  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 67  1  0  0  0  0
 60 61  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 63 66  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
>  <DSSTox_RID>
54949
>  <DSSTox_CID>
22652
>  <DSSTox_Generic_SID>
42652
>  <DSSTox_FileID>
632_ARYEXP_v1a
>  <STRUCTURE_Formula>
C57H104O6
>  <STRUCTURE_MolecularWeight>
885.4321
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
triolein C18:1
>  <TestSubstance_CASRN>
122-32-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate
>  <STRUCTURE_SMILES>
O=C(CCCCCCC/C([H])=C([H])\CCCCCCCC)OCC(OC(CCCCCCC/C([H])=C([H])\CCCCCCCC)=O)COC(CCCCCCC/C([H])=C([H])\CCCCCCCC)=O
>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC/C([H])=C([H])\CCCCCCCC)OCC(OC(CCCCCCC/C([H])=C([H])\CCCCCCCC)=O)COC(CCCCCCC/C([H])=C([H])\CCCCCCCC)=O
>  <STRUCTURE_InChI>
InChI=1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
>  <STRUCTURE_InChIKey>
PHYFQTYBJUILEZ-IUPFWZBJBN
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 63 62  0  0  0  0  0  0  0  0999 V2000
   11.9590  -16.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303  -16.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739  -14.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451  -14.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724  -14.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -16.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724  -17.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724  -19.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -17.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -14.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9602  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   -9.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   -6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -5.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   -4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9602   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9466   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6029   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9317   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6041   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303  -11.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314  -12.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6166  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9602  -14.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9466  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6029  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9317  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6041  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9329  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5893   -9.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9181   -9.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5905   -8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9193   -8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5756   -9.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9044   -9.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5768  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9044  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5768  -12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9044  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5768  -14.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9044  -16.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454  -11.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454  -13.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 20 43  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 40  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 42 63  1  0  0  0  0
 44 45  1  0  0  0  0
 44 63  1  0  0  0  0
 44 62  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
>  <DSSTox_RID>
54950
>  <DSSTox_CID>
22653
>  <DSSTox_Generic_SID>
42653
>  <DSSTox_FileID>
633_ARYEXP_v1a
>  <STRUCTURE_Formula>
C57H98O6
>  <STRUCTURE_MolecularWeight>
879.3844
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
trilinolein C18:2
>  <TestSubstance_CASRN>
537-40-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl (9Z,12Z,9'Z,12'Z,9''Z,12''Z)tris-octadeca-9,12-dienoate
>  <STRUCTURE_SMILES>
O=C(OCC(OC(CCCCCCC\C=C/C\C=C/CCCCC)=O)COC(CCCCCCC\C=C/C\C=C/CCCCC)=O)CCCCCCC\C=C/C\C=C/CCCCC
>  <STRUCTURE_Parent_SMILES>
O=C(OCC(OC(CCCCCCC\C=C/C\C=C/CCCCC)=O)COC(CCCCCCC\C=C/C\C=C/CCCCC)=O)CCCCCCC\C=C/C\C=C/CCCCC
>  <STRUCTURE_InChI>
InChI=1/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
>  <STRUCTURE_InChIKey>
HBOQXIRUPVQLKX-BBWANDEABE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 63 62  0  0  0  0  0  0  0  0999 V2000
   12.6870   -8.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8418   -7.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870   -9.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322   -7.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322   -6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -5.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -5.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5322  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -15.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548  -17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096  -18.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870  -12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548  -13.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548  -16.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645  -17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193  -18.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3063  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3063  -13.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6837  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8225   -9.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8225   -8.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6837   -6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5289   -5.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5289  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1515  -11.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6837  -10.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6837   -7.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4611  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3740   -6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3740  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5999  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2192  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7547  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0644  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9096  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2192   -5.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8418  -10.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8418  -11.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 61  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 21 32  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 62  1  0  0  0  0
 32 35  1  0  0  0  0
 33 40  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  2  0  0  0  0
 41 49  1  0  0  0  0
 41 52  1  0  0  0  0
 43 48  2  0  0  0  0
 43 50  1  0  0  0  0
 44 50  1  0  0  0  0
 44 45  2  0  0  0  0
 45 51  1  0  0  0  0
 46 51  1  0  0  0  0
 46 47  2  0  0  0  0
 47 53  1  0  0  0  0
 48 54  1  0  0  0  0
 49 63  1  0  0  0  0
 52 55  1  0  0  0  0
 53 60  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <DSSTox_RID>
54951
>  <DSSTox_CID>
22654
>  <DSSTox_Generic_SID>
42654
>  <DSSTox_FileID>
634_ARYEXP_v1a
>  <STRUCTURE_Formula>
C57H92O6
>  <STRUCTURE_MolecularWeight>
873.3368
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
trilinolenin C18:3
>  <TestSubstance_CASRN>
14465-68-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl (9Z,12Z,15Z,9'Z,12'Z,15'Z,9''Z,12''Z,15''Z)tris-octadeca-9,12,15-trienoate
>  <STRUCTURE_SMILES>
O=C(CCCCCCC/C=C\C\C=C/C\C=C/CC)OCC(OC(CCCCCCC/C=C\C\C=C/C\C=C/CC)=O)COC(CCCCCCC/C=C\C\C=C/C\C=C/CC)=O
>  <STRUCTURE_Parent_SMILES>
O=C(CCCCCCC/C=C\C\C=C/C\C=C/CC)OCC(OC(CCCCCCC/C=C\C\C=C/C\C=C/CC)=O)COC(CCCCCCC/C=C\C\C=C/C\C=C/CC)=O
>  <STRUCTURE_InChI>
InChI=1/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
>  <STRUCTURE_InChIKey>
UBEIMDKGOYBUKT-FLIQGJDUBU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 69 68  0  0  0  0  0  0  0  0999 V2000
    8.5120  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965  -14.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810  -14.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310  -15.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155  -15.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655  -14.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655  -14.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810  -12.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620  -13.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620  -11.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0930   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584   -7.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585   -7.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0085   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3239   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9740   -7.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2894   -7.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9394   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2894  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9394  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2894  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9740  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3239  -13.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0085  -13.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584  -12.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4513  -10.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275   -7.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275  -10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0085   -2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0085   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0584   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0930   -6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2941   -4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620   -6.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275   -7.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  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
 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 45  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 47 69  1  0  0  0  0
 48 49  1  0  0  0  0
 48 69  1  0  0  0  0
 48 68  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
>  <DSSTox_RID>
54952
>  <DSSTox_CID>
22655
>  <DSSTox_Generic_SID>
42655
>  <DSSTox_FileID>
635_ARYEXP_v1a
>  <STRUCTURE_Formula>
C63H92O6
>  <STRUCTURE_MolecularWeight>
945.401
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
trieicosapentaenoin C20:5
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl (5Z,8Z,11Z,14Z,17Z,5'Z,8'Z,11'Z,14'Z,17'Z,5''Z,8''Z,11''Z,14''Z,17''Z)tris-icosa-5,8,11,14,17-pentaenoate
>  <STRUCTURE_SMILES>
O=C(OCC(COC(CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)OC(CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
>  <STRUCTURE_Parent_SMILES>
O=C(OCC(COC(CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)OC(CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
>  <STRUCTURE_InChI>
InChI=1/C63H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,60H,4-6,13-15,22-24,31-33,40-42,49-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-
>  <STRUCTURE_InChIKey>
SHYCFZYQNVKAAU-UZBXBHHFBG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 75 74  0  0  0  0  0  0  0  0999 V2000
    9.8313  -18.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2014  -19.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886  -19.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748  -21.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1781  -21.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1114  -20.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252  -19.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6906  -18.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9779  -18.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2997  -19.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -20.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5363  -19.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1984  -17.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1799  -16.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4350  -17.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7407  -18.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118  -18.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9612  -18.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2162  -18.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1656  -17.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8599  -16.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7931  -15.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646  -17.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441  -17.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307  -16.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757  -15.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895  -14.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862  -14.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333  -11.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205  -12.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216  -11.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -9.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -8.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -6.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640  -15.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330  -17.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007  -17.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914  -17.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660  -18.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328  -15.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913  -15.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176  -15.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761  -15.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1507  -15.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092  -15.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -13.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186  -13.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1507  -11.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092  -11.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4356  -11.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941  -11.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6263   -9.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4999   -9.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5482   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7067   -7.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8170   -7.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0238   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823   -5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2306   -4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042   -3.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1525   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752  -13.8700    0.0000 O   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
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 47  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 75  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
>  <DSSTox_RID>
54953
>  <DSSTox_CID>
22656
>  <DSSTox_Generic_SID>
42656
>  <DSSTox_FileID>
636_ARYEXP_v1a
>  <STRUCTURE_Formula>
C69H98O6
>  <STRUCTURE_MolecularWeight>
1023.5128
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
tridocosahexaenoin C22:6
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
propane-1,2,3-triyl (4Z,7Z,10Z,13Z,16Z,19Z,4'Z,7'Z,10'Z,13'Z,16'Z,19'Z,4''Z,7''Z,10''Z,13''Z,16''Z,19''Z)tris-docosa-4,7,10,13,16,19-hexaenoate
>  <STRUCTURE_SMILES>
O=C(OCC(OC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)COC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=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(OCC(OC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)COC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
>  <STRUCTURE_InChI>
InChI=1/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54-
>  <STRUCTURE_InChIKey>
SOFMPBOQLPVEQZ-LBUXZKOBBE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8396
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396
$$$$
 25 26  0  0  0  0  0  0  0  0999 V2000
    2.2800   -3.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -4.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -1.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -3.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -0.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5244   -2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -3.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6575   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6575   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5244   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8182   -4.7120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9898    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  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54954
>  <DSSTox_CID>
9874
>  <DSSTox_Generic_SID>
29874
>  <DSSTox_FileID>
637_ARYEXP_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>
E-GEOD-8396;E-GEOD-6652
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6652
$$$$
 27 31  0  0  1  0  0  0  0  0999 V2000
    3.2540   -1.2343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3772   -2.4944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1751   -3.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2540   -2.4944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1751   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -3.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3772   -1.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5350   -2.4944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1751   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264   -3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -4.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -2.4944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -4.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312   -3.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -4.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -5.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -3.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  6  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  1  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3  5  1  6  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  7 14  1  1  0  0  0
  8 17  1  0  0  0  0
  8 26  1  1  0  0  0
  9 19  1  0  0  0  0
  9 22  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  1  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54955
>  <DSSTox_CID>
656
>  <DSSTox_Generic_SID>
20656
>  <DSSTox_FileID>
638_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-8712;E-GEOD-8739;E-GEOD-7353;E-NASC-20;E-GEOD-6150
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8712;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8739;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7353;http://www.ebi.ac.uk/arrayexpress/experiments/E-NASC-20;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6150
$$$$
 34 37  0  0  1  0  0  0  0  0999 V2000
    2.7707   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -5.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -5.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -3.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -4.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -7.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -3.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8789   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3407   -1.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5350   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7133   -1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2069   -2.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4267   -3.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4904   -4.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -5.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9872   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -3.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5541   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369   -2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509   -6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7133   -7.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9044   -8.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -9.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1624   -9.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -6.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1655   -1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617   -4.0605    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  5  2  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
 19  6  1  1  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 21  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  6  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 28  1  1  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 22 34  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54956
>  <DSSTox_CID>
22657
>  <DSSTox_Generic_SID>
42657
>  <DSSTox_FileID>
639_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H36O7
>  <STRUCTURE_MolecularWeight>
472.5705
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
PEP008 (20-O-acetyl-ingenol-3-angelate)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2E)-2-methylbut-2-enoate
>  <STRUCTURE_SMILES>
O=C(O[C@@H](C(C)=C3)[C@]1(O)[C@]3(C4=O)[C@H](C)C[C@@H]([C@](C)2C)[C@@H]2[C@@H]4C=C(COC(C)=O)[C@H]1O)/C(C)=C/C
>  <STRUCTURE_Parent_SMILES>
O=C(O[C@@H](C(C)=C3)[C@]1(O)[C@]3(C4=O)[C@H](C)C[C@@H]([C@](C)2C)[C@@H]2[C@@H]4C=C(COC(C)=O)[C@H]1O)/C(C)=C/C
>  <STRUCTURE_InChI>
InChI=1/C27H36O7/c1-8-13(2)24(31)34-23-14(3)11-26-15(4)9-19-20(25(19,6)7)18(22(26)30)10-17(12-33-16(5)28)21(29)27(23,26)32/h8,10-11,15,18-21,23,29,32H,9,12H2,1-7H3/b13-8+/t15-,18+,19-,20+,21-,23+,26+,27+/m1/s1
>  <STRUCTURE_InChIKey>
ZYCAGKYWXRKLSN-HGPUAOJNBB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8742
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8742
$$$$
104111  0  0  1  0  0  0  0  0999 V2000
    2.7567   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -1.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -3.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -5.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -6.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445   -8.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -9.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -6.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400  -10.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226  -11.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194  -12.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176  -12.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303  -13.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138  -14.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797  -14.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084  -11.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517  -15.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037  -16.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416  -17.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757  -16.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377  -18.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251  -17.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360  -18.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337  -16.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280  -19.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554  -17.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087  -18.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389  -18.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8281  -17.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884  -19.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263  -17.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225  -18.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838  -20.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317  -19.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360  -16.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3861  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4119  -16.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3157  -15.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6941  -16.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5338  -14.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3993  -15.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069  -17.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6265  -18.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8543  -13.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4410  -11.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0981  -13.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7232  -11.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4794  -10.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848  -12.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9670  -11.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9286  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1948  -12.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6081  -14.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1564  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4386  -13.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4002  -13.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6824  -13.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0797  -15.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6441  -14.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0413  -16.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235  -15.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2851  -16.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9646  -18.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9262  -18.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5673  -16.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5290  -17.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7951  -16.9247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6057  -20.2584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2132  -11.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -12.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2516  -10.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9374  -10.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4279   -8.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123   -9.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2259   -8.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3604  -11.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9855   -6.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0112   -6.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2613   -6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2710   -5.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7708   -4.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5212   -6.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5469   -5.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3065   -3.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7970   -5.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8869   -4.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1657   -6.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9447   -5.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4959   -6.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9350   -3.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2492   -8.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6722   -9.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3420   -9.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4095  -10.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7397  -10.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9607  -11.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1244  -11.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0185  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5571   -9.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  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  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  2  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  6  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 74  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 62 64  2  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 70  1  0  0  0  0
 68 69  1  0  0  0  0
 69 73  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  2  0  0  0  0
 77 79  1  0  0  0  0
 77 81  1  0  0  0  0
 78 80  1  0  0  0  0
 79 80  2  0  0  0  0
 80 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 86  2  0  0  0  0
 84 85  1  0  0  0  0
 85 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
 91 93  1  0  0  0  0
 91 95  1  0  0  0  0
 92 94  1  0  0  0  0
 93 94  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 97 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  2  0  0  0  0
100102  1  0  0  0  0
100104  1  0  0  0  0
101103  1  0  0  0  0
102103  2  0  0  0  0
M  END
>  <DSSTox_RID>
54957
>  <DSSTox_CID>
22658
>  <DSSTox_Generic_SID>
42658
>  <DSSTox_FileID>
640_ARYEXP_v1a
>  <STRUCTURE_Formula>
C68H87Cl2N23O11
>  <STRUCTURE_MolecularWeight>
1473.4719
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1R-ChI
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)-1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrole-2-carboxamideN-(3-{[2-({(1R)-3-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)amino]-1-carbamoylpropyl}carbamoyl)-1-methyl-1H-imidazol-4-yl]amino}-3-oxopropyl)-1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-imidazole-2-carboxamide
>  <STRUCTURE_SMILES>
O=C(CCNC(C1=CC(NC(C2=CC(NC(C3=CC(NC(C4=CC(NC([C@H](NC(C6=NC(NC(CCNC(C7=NC(NC(C8=NC=CN8C)=O)=CN7C)=O)=O)=CN6C)=O)CCNC(CCCC5=CC=C(N(CCCl)CCCl)C=C5)=O)=O)=CN4C)=O)=CN3C)=O)=CN2C)=O)=CN1C)=O)NCCCN(C)C
>  <STRUCTURE_Parent_SMILES>
O=C(CCNC(C1=CC(NC(C2=CC(NC(C3=CC(NC(C4=CC(NC([C@H](NC(C6=NC(NC(CCNC(C7=NC(NC(C8=NC=CN8C)=O)=CN7C)=O)=O)=CN6C)=O)CCNC(CCCC5=CC=C(N(CCCl)CCCl)C=C5)=O)=O)=CN4C)=O)=CN3C)=O)=CN2C)=O)=CN1C)=O)NCCCN(C)C
>  <STRUCTURE_InChI>
InChI=1/C68H87Cl2N23O11/c1-85(2)28-11-23-71-56(95)19-25-74-62(98)49-32-44(37-87(49)4)77-64(100)51-34-46(39-89(51)6)79-65(101)52-35-45(38-90(52)7)78-63(99)50-33-43(36-88(50)5)76-61(97)48(18-24-72-55(94)13-10-12-42-14-16-47(17-15-42)93(29-21-69)30-22-70)80-68(104)60-82-53(40-92(60)9)81-57(96)20-26-75-66(102)59-83-54(41-91(59)8)84-67(103)58-73-27-31-86(58)3/h14-17,27,31-41,48H,10-13,18-26,28-30H2,1-9H3,(H,71,95)(H,72,94)(H,74,98)(H,75,102)(H,76,97)(H,77,100)(H,78,99)(H,79,101)(H,80,104)(H,81,96)(H,84,103)/t48-/m1/s1/f/h71-72,74-81,84H
>  <STRUCTURE_InChIKey>
ONMLDEZSEUDARW-UFGOCSPADK
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8832
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8832
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54958
>  <DSSTox_Generic_SID>
42531
>  <DSSTox_FileID>
641_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Annexin A1 peptide Ac1-25
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9080
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9080
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    3.4650   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219   -1.3296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1523   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.3360    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  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  1  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
54959
>  <DSSTox_CID>
3465
>  <DSSTox_Generic_SID>
23465
>  <DSSTox_FileID>
642_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H13NO2
>  <STRUCTURE_MolecularWeight>
167.205
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
phenylephrine
>  <TestSubstance_CASRN>
59-42-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
>  <STRUCTURE_SMILES>
O[C@@H](CNC)c1cc(O)ccc1
>  <STRUCTURE_Parent_SMILES>
O[C@@H](CNC)c1cc(O)ccc1
>  <STRUCTURE_InChI>
InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
>  <STRUCTURE_InChIKey>
SONNWYBIRXJNDC-VIFPVBQEBB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-925;E-GEOD-5996
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-925;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5996
$$$$
 21 24  0  0  0  0  0  0  0  0999 V2000
    5.7672   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -3.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -5.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -3.7327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
54960
>  <DSSTox_CID>
22661
>  <DSSTox_Generic_SID>
42661
>  <DSSTox_FileID>
643_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H18N2S
>  <STRUCTURE_MolecularWeight>
294.4139
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
pyridine activator of myocyte hypertrophy (PAMH)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3-methyl-2-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-4-amine
>  <STRUCTURE_SMILES>
NC2=C1C(CCCC4)=C4SC1=NC(C3=CC=CC=C3)=C2C
>  <STRUCTURE_Parent_SMILES>
NC2=C1C(CCCC4)=C4SC1=NC(C3=CC=CC=C3)=C2C
>  <STRUCTURE_InChI>
InChI=1/C18H18N2S/c1-11-16(19)15-13-9-5-6-10-14(13)21-18(15)20-17(11)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H2,19,20)/f/h19H2
>  <STRUCTURE_InChIKey>
JIFKVRPMGDWZAD-SDRQFZCRCE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-925
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-925
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54961
>  <DSSTox_Generic_SID>
42532
>  <DSSTox_FileID>
644_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
pre-B-cell colony enhancing factor (PBEF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9314
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9314
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54962
>  <DSSTox_Generic_SID>
42533
>  <DSSTox_FileID>
645_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
pre-B-cell colony enhancing factor (PBEF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9368
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9368
$$$$
 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
    2.0073   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875   -2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403   -1.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9785   -1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -0.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618   -2.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
  5  8  2  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  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
54963
>  <DSSTox_CID>
785
>  <DSSTox_Generic_SID>
20785
>  <DSSTox_FileID>
646_ARYEXP_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>
E-GEOD-942;E-GEOD-941
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-942;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-941
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54964
>  <DSSTox_Generic_SID>
42534
>  <DSSTox_FileID>
647_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
primary bile acids
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9768
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9768
$$$$
 33 36  0  0  1  0  0  0  0  0999 V2000
    6.7478   -2.6543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4612   -3.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7478   -3.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3099   -4.6211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6125   -4.6211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6125   -1.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4612   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270   -2.2226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3099   -5.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0270   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7785   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612   -6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123   -0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   -0.9754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7859   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -5.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3099   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6961   -2.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -5.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -7.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -5.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -3.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270   -3.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  1  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  6  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  6  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5 13  1  0  0  0  0
  5 32  1  1  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  6  0  0  0
  9 16  1  0  0  0  0
  9 30  1  1  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 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>
54965
>  <DSSTox_CID>
22662
>  <DSSTox_Generic_SID>
42662
>  <DSSTox_FileID>
648_ARYEXP_v1a
>  <STRUCTURE_Formula>
C24H40O4
>  <STRUCTURE_MolecularWeight>
392.572
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
deoxycholic acid
>  <TestSubstance_CASRN>
83-44-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid
>  <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
>  <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/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)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H
>  <STRUCTURE_InChIKey>
KXGVEGMKQFWNSR-WHIRJYKVDZ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9768
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9768
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54966
>  <DSSTox_Generic_SID>
42535
>  <DSSTox_FileID>
649_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
unknown compounds
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9826
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9826
$$$$
 39 43  0  0  0  0  0  0  0  0999 V2000
    5.5573   -3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -4.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -4.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104   -2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0166   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8635   -4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -3.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129   -5.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -5.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129   -6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -7.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7660   -7.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191   -6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7660   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0722   -7.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191   -9.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0722   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -6.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -7.4631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -7.4791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -6.1498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -0.8168    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 12  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <DSSTox_RID>
54967
>  <DSSTox_CID>
22663
>  <DSSTox_Generic_SID>
42663
>  <DSSTox_FileID>
650_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H22F3N7O
>  <STRUCTURE_MolecularWeight>
529.5158
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nilotinib
>  <TestSubstance_CASRN>
64157-10-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
>  <STRUCTURE_SMILES>
O=C(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)NC1=CC(N2C=NC(C)=C2)=CC(C(F)(F)F)=C1
>  <STRUCTURE_Parent_SMILES>
O=C(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)NC1=CC(N2C=NC(C)=C2)=CC(C(F)(F)F)=C1
>  <STRUCTURE_InChI>
InChI=1/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H
>  <STRUCTURE_InChIKey>
HHZIURLSWUIHRB-YESWCKIVCC
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7114
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7114
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54968
>  <DSSTox_Generic_SID>
42536
>  <DSSTox_FileID>
651_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
peginterferon-alfa 2a
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-7123
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7123
$$$$
 17 18  0  0  1  0  0  0  0  0999 V2000
    4.1490   -4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -6.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8277   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.6738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -2.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -7.4410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1054   -5.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -7.4410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1127   -6.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6083   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -8.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -8.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  3  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  6  0  0  0
  7 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 10  1  0  0  0  0
 10 16  1  1  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
54969
>  <DSSTox_CID>
3557
>  <DSSTox_Generic_SID>
23557
>  <DSSTox_FileID>
652_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H12N4O5
>  <STRUCTURE_MolecularWeight>
244.2047
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
ribavirin
>  <TestSubstance_CASRN>
36791-04-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboxamide
>  <STRUCTURE_SMILES>
n2([C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O)nc(C(=O)N)nc2
>  <STRUCTURE_Parent_SMILES>
n2([C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O)nc(C(=O)N)nc2
>  <STRUCTURE_InChI>
InChI=1/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1/f/h9H2
>  <STRUCTURE_InChIKey>
IWUCXVSUMQZMFG-OHVMRBAQDG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-7123
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7123
$$$$
 25 26  0  0  0  0  0  0  0  0999 V2000
    7.6332   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -6.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -6.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -4.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332   -4.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -2.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -5.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -4.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -6.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -7.2713    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0901   -7.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -8.4159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.6480    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
54970
>  <DSSTox_CID>
5715
>  <DSSTox_Generic_SID>
25715
>  <DSSTox_FileID>
653_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H18N2O6
>  <STRUCTURE_MolecularWeight>
346.3346
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
nifedipine
>  <TestSubstance_CASRN>
21829-25-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
>  <STRUCTURE_SMILES>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)[O-])C(=O)OC)C
>  <STRUCTURE_Parent_SMILES>
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)[O-])C(=O)OC)C
>  <STRUCTURE_InChI>
InChI=1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
>  <STRUCTURE_InChIKey>
HYIMSNHJOBLJNT-UHFFFAOYAE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7483
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7483
$$$$
101110  0  0  1  0  0  0  0  0999 V2000
    2.3551  -10.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2420  -10.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5083  -11.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -3.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3879   -3.9955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1694  -12.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694  -11.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840  -10.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923  -11.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888  -11.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083  -15.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551  -14.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697  -11.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777  -14.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -6.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551  -13.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2347   -2.0140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9031  -10.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066  -10.4923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4114  -11.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796  -11.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6222   -3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879   -5.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -1.3481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3066   -9.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879   -1.3481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5805   -6.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -6.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499  -11.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5083  -16.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -3.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5808  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6222   -2.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3551   -9.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2420   -9.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8309   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777  -13.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -4.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796  -12.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -2.0140    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7499  -12.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -4.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134  -12.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3551  -17.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9031   -6.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805  -13.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -9.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796  -15.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694  -15.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7340  -11.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000  -10.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0888  -12.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -9.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697  -12.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694  -16.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   -9.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808   -9.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840  -13.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9031   -9.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204  -12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -6.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923  -12.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7340  -12.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840  -14.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939  -17.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9197  -10.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805  -14.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9031   -5.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -8.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -9.1930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4114   -8.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474  -11.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796  -16.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8242   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -17.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808  -13.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0891  -11.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4114  -12.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808  -14.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  1  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  6  0  0  0
  5 27  1  1  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 64  2  0  0  0  0
  8 25  1  0  0  0  0
  8 14  1  0  0  0  0
 20  9  1  1  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 65  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 25 12  1  6  0  0  0
 12 66  2  0  0  0  0
 13 17  1  0  0  0  0
 13 62  1  0  0  0  0
 14 20  1  0  0  0  0
 14 67  2  0  0  0  0
 15 61  1  0  0  0  0
 15 41  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  2  0  0  0  0
 16 27  1  0  0  0  0
 17 49  1  1  0  0  0
 18 81  1  1  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 20 29  1  0  0  0  0
 21 36  1  0  0  0  0
 22 31  1  0  0  0  0
 22 51  1  0  0  0  0
 23 32  1  0  0  0  0
 23 50  2  0  0  0  0
 24 33  1  0  0  0  0
 24 69  2  0  0  0  0
 25 43  1  0  0  0  0
 26 37  1  0  0  0  0
 28 40  1  0  0  0  0
 28 79  1  1  0  0  0
 28 95  1  6  0  0  0
 28 44  1  0  0  0  0
 29 51  2  0  0  0  0
 29 50  1  0  0  0  0
 30 37  1  0  0  0  0
 30 82  1  6  0  0  0
 31 53  1  0  0  0  0
 32 52  1  0  0  0  0
 33 45  1  1  0  0  0
 34 83  1  0  0  0  0
 34 55  2  0  0  0  0
 35 48  1  6  0  0  0
 35 40  1  0  0  0  0
 35 42  1  0  0  0  0
 36 63  1  0  0  0  0
 36 70  2  0  0  0  0
 37 93  1  1  0  0  0
 38 46  1  0  0  0  0
 38 88  1  6  0  0  0
 39 90  1  1  0  0  0
 39 47  1  0  0  0  0
 41 43  1  0  0  0  0
 42 54  1  0  0  0  0
 43 71  2  0  0  0  0
 44 54  1  0  0  0  0
 44 86  1  0  0  0  0
 45 58  1  0  0  0  0
 46 59  2  0  0  0  0
 46 73  1  0  0  0  0
 47 72  2  0  0  0  0
 47 60  1  0  0  0  0
 49 74  2  0  0  0  0
 49 91  1  0  0  0  0
 52 75  1  0  0  0  0
 52 56  2  0  0  0  0
 53 57  1  0  0  0  0
 53 76  2  0  0  0  0
 54 97  1  1  0  0  0
 55 68  1  0  0  0  0
 56 59  1  0  0  0  0
 56 89  1  0  0  0  0
 57 60  2  0  0  0  0
 57 87  1  0  0  0  0
 58 77  2  0  0  0  0
 58 85  1  0  0  0  0
 61 92  1  0  0  0  0
 61 80  2  0  0  0  0
 62 68  2  0  0  0  0
 63 78  1  0  0  0  0
 63 84  1  6  0  0  0
 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>
54971
>  <DSSTox_CID>
22664
>  <DSSTox_Generic_SID>
42664
>  <DSSTox_FileID>
654_ARYEXP_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>
E-GEOD-7793
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7793
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54972
>  <DSSTox_Generic_SID>
42537
>  <DSSTox_FileID>
655_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
ricin
>  <TestSubstance_CASRN>
9009-86-3
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7845
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7845
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
>  <DSSTox_RID>
54973
>  <DSSTox_CID>
7028
>  <DSSTox_Generic_SID>
27028
>  <DSSTox_FileID>
656_ARYEXP_v1a
>  <STRUCTURE_Formula>
CO2
>  <STRUCTURE_MolecularWeight>
44.0095
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
CO2
>  <TestSubstance_CASRN>
124-38-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dioxomethane
>  <STRUCTURE_SMILES>
O=C=O
>  <STRUCTURE_Parent_SMILES>
O=C=O
>  <STRUCTURE_InChI>
InChI=1/CO2/c2-1-3
>  <STRUCTURE_InChIKey>
CURLTUGMZLYLDI-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5733;E-GEOD-8900
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5733;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8900
$$$$
 27 28  0  0  1  0  0  0  0  0999 V2000
    2.2989   -4.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2989   -2.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4614   -2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6109   -2.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6109   -4.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4614   -4.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -4.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7603   -6.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9098   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -6.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -4.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -6.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217   -4.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3523   -2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6585   -2.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3247   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -4.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108   -6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5264   -1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.8329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  6  0  0  0
  2  3  1  0  0  0  0
  2 25  1  6  0  0  0
  3  4  1  0  0  0  0
  3 24  1  1  0  0  0
  4  5  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  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
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54974
>  <DSSTox_CID>
3215
>  <DSSTox_Generic_SID>
23215
>  <DSSTox_FileID>
657_ARYEXP_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>
E-GEOD-5770;E-GEOD-5759
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5770;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5759
$$$$
 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
    6.6985   -9.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8495   -7.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -7.5618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495  -11.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443   -4.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 12 17  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 19 30  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 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>
54975
>  <DSSTox_CID>
22666
>  <DSSTox_Generic_SID>
42666
>  <DSSTox_FileID>
658_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H24F2N4O3
>  <STRUCTURE_MolecularWeight>
490.5013
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Compound E [(2S)-2-{[(3,5-Difluorophenyl)acetyl]amino}-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide]
>  <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>
E-GEOD-5827
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5827
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54976
>  <DSSTox_Generic_SID>
42538
>  <DSSTox_FileID>
659_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
octreotide LAR
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5910
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5910
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54977
>  <DSSTox_Generic_SID>
42539
>  <DSSTox_FileID>
660_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
bone morphogenetic protein 4 (BMP-4)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5921;E-MEXP-1126
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5921;http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1126
$$$$
 15 12  0  0  0  0  0  0  0  0999 V2000
    2.6127   -1.7907    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7723   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.1302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -5.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -1.3064    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5924   -1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.1468    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0128    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3850    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54978
>  <DSSTox_CID>
22667
>  <DSSTox_Generic_SID>
42667
>  <DSSTox_FileID>
661_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H9NNa2O7P2
>  <STRUCTURE_MolecularWeight>
279.0331
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt 2Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
pamindronate disodium
>  <TestSubstance_CASRN>
57248-88-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
disodium (3-amino-1-hydroxypropane-1,1-diyl)bis[hydrogen (phosphonate)]
>  <STRUCTURE_SMILES>
[O-]P(C(CCN)(P(O)([O-])=O)O)(O)=O.[Na+].[Na+]
>  <STRUCTURE_Parent_SMILES>
OP(C(CCN)(P(O)(O)=O)O)(O)=O
>  <STRUCTURE_InChI>
InChI=1/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2/fC3H9NO7P2.2Na/h6,9H;;/q-2;2m
>  <STRUCTURE_InChIKey>
CEYUIFJWVHOCPP-NNPHTWNACX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-610
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-610
$$$$
 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -2.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -5.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -6.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -5.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -4.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -4.9997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -4.4442    0.0000 P   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  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
54979
>  <DSSTox_CID>
22668
>  <DSSTox_Generic_SID>
42668
>  <DSSTox_FileID>
662_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H10N2O7P2
>  <STRUCTURE_MolecularWeight>
272.0896
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
zoledronate
>  <TestSubstance_CASRN>
118072-93-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)
>  <STRUCTURE_SMILES>
OC(P(O)(O)=O)(P(O)(O)=O)CN1C=CN=C1
>  <STRUCTURE_Parent_SMILES>
OC(P(O)(O)=O)(P(O)(O)=O)CN1C=CN=C1
>  <STRUCTURE_InChI>
InChI=1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
>  <STRUCTURE_InChIKey>
XRASPMIURGNCCH-BZMATWFHCG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-610
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-610
$$$$
 10 11  0  0  0  0  0  0  0  0999 V2000
    3.5423   -1.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474   -2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -3.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -3.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54980
>  <DSSTox_CID>
22669
>  <DSSTox_Generic_SID>
42669
>  <DSSTox_FileID>
663_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H7NO
>  <STRUCTURE_MolecularWeight>
133.1473
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
7-hydroxyindole
>  <TestSubstance_CASRN>
2380-84-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1H-indol-7-ol
>  <STRUCTURE_SMILES>
OC1=CC=CC2=C1NC=C2
>  <STRUCTURE_Parent_SMILES>
OC1=CC=CC2=C1NC=C2
>  <STRUCTURE_InChI>
InChI=1/C8H7NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5,9-10H
>  <STRUCTURE_InChIKey>
ORVPXPKEZLTMNW-UHFFFAOYAK
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6195
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6195
$$$$
 11 12  0  0  0  0  0  0  0  0999 V2000
    4.3521   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -3.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
54981
>  <DSSTox_CID>
18694
>  <DSSTox_Generic_SID>
38694
>  <DSSTox_FileID>
664_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H5NO2
>  <STRUCTURE_MolecularWeight>
147.1308
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
isatin
>  <TestSubstance_CASRN>
91-56-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1H-indole-2,3-dione
>  <STRUCTURE_SMILES>
O=C1NC2=C(C=CC=C2)C1=O
>  <STRUCTURE_Parent_SMILES>
O=C1NC2=C(C=CC=C2)C1=O
>  <STRUCTURE_InChI>
InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H
>  <STRUCTURE_InChIKey>
JXDYKVIHCLTXOP-BGGKNDAXCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6195
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6195
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54982
>  <DSSTox_Generic_SID>
42540
>  <DSSTox_FileID>
665_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Zymosan
>  <TestSubstance_CASRN>
9010-72-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6376
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6376
$$$$
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.6600   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -1.3300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -2.6600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.0000    0.0000 Cl  0  0  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
    3.9900   -2.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.3300    0.0000 O   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
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
54983
>  <DSSTox_CID>
22670
>  <DSSTox_Generic_SID>
42670
>  <DSSTox_FileID>
666_ARYEXP_v1a
>  <STRUCTURE_Formula>
CH4Cl2O6P2
>  <STRUCTURE_MolecularWeight>
244.8924
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
active ingredient of formulation
>  <TestSubstance_ChemicalName>
Liposomes containing clodronic acid (Lip-C)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(dichloromethanediyl)bis(phosphonic acid)
>  <STRUCTURE_SMILES>
O=P(O)(O)C(Cl)(Cl)P(O)(O)=O
>  <STRUCTURE_Parent_SMILES>
O=P(O)(O)C(Cl)(Cl)P(O)(O)=O
>  <STRUCTURE_InChI>
InChI=1/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H
>  <STRUCTURE_InChIKey>
ACSIXWWBWUQEHA-QHPLZEHWCZ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6540
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6540
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54984
>  <DSSTox_Generic_SID>
42541
>  <DSSTox_FileID>
667_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Empty liposomes (Lip-O)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6540
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6540
$$$$
 28 31  0  0  1  0  0  0  0  0999 V2000
    3.4732   -5.8515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9374   -3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4732   -7.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -5.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9374   -5.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7886   -5.8515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2028   -3.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3244   -7.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -5.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -7.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   -1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -7.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -7.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   -4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -4.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -6.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -6.5246    0.0000 H   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 22  1  1  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 12  1  0  0  0  0
  6 26  1  1  0  0  0
  7 14  1  1  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
54985
>  <DSSTox_CID>
16515
>  <DSSTox_Generic_SID>
36515
>  <DSSTox_FileID>
668_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H32O3
>  <STRUCTURE_MolecularWeight>
344.4877
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
testosterone propionate
>  <TestSubstance_CASRN>
57-85-2
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(17beta)-3-oxoandrost-4-en-17-yl propionate
>  <STRUCTURE_SMILES>
O=C(CC)O[C@@H]4[C@@]([C@](CC4)([H])[C@@]([H])1CC2)(C)CC[C@]1([H])[C@](CC3)(C)C2=CC3=O
>  <STRUCTURE_Parent_SMILES>
O=C(CC)O[C@@H]4[C@@]([C@](CC4)([H])[C@@]([H])1CC2)(C)CC[C@]1([H])[C@](CC3)(C)C2=CC3=O
>  <STRUCTURE_InChI>
InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
>  <STRUCTURE_InChIKey>
PDMMFKSKQVNJMI-BLQWBTBKBT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-438
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-438
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54986
>  <DSSTox_Generic_SID>
42542
>  <DSSTox_FileID>
669_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Necrosis- and ethylene-inducing peptide (Nep1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4638
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4638
$$$$
 28 31  0  0  1  0  0  0  0  0999 V2000
    6.8935   -2.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8935   -4.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7445   -4.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7445   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -4.6832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5956   -4.0157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5956   -2.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7445   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627   -4.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627   -2.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5676   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -3.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -5.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -5.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -1.8820    0.0000 O   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  2  0  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
  9 28  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
54987
>  <DSSTox_CID>
2474
>  <DSSTox_Generic_SID>
22474
>  <DSSTox_FileID>
670_ARYEXP_v1a
>  <STRUCTURE_Formula>
C21H30O4
>  <STRUCTURE_MolecularWeight>
346.4605
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
corticosterone
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-4776;E-GEOD-9797
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4776;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9797
$$$$
 13 13  0  0  1  0  0  0  0  0999 V2000
    1.1672   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -4.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
54988
>  <DSSTox_CID>
2986
>  <DSSTox_Generic_SID>
22986
>  <DSSTox_FileID>
671_ARYEXP_v1a
>  <STRUCTURE_Formula>
C9H13NO3
>  <STRUCTURE_MolecularWeight>
183.2044
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Epinephrine
>  <TestSubstance_CASRN>
51-43-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
>  <STRUCTURE_SMILES>
OC1=CC([C@H](CNC)O)=CC=C1O
>  <STRUCTURE_Parent_SMILES>
OC1=CC([C@H](CNC)O)=CC=C1O
>  <STRUCTURE_InChI>
InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
>  <STRUCTURE_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQEBW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5552
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5552
$$$$
 12 12  0  0  1  0  0  0  0  0999 V2000
    3.4597   -3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2903   -5.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -1.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -1.9928    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  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <DSSTox_RID>
54989
>  <DSSTox_CID>
3378
>  <DSSTox_Generic_SID>
23378
>  <DSSTox_FileID>
672_ARYEXP_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>
E-GEOD-5552
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5552
$$$$
  9 10  0  0  0  0  0  0  0  0999 V2000
    3.5678   -0.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
54990
>  <DSSTox_CID>
737
>  <DSSTox_Generic_SID>
20737
>  <DSSTox_FileID>
673_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H7N
>  <STRUCTURE_MolecularWeight>
117.1479
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Indole
>  <TestSubstance_CASRN>
120-72-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1H-indole
>  <STRUCTURE_SMILES>
c1cccc2N\C=C/c12
>  <STRUCTURE_Parent_SMILES>
c1cccc2N\C=C/c12
>  <STRUCTURE_InChI>
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
>  <STRUCTURE_InChIKey>
SIKJAQJRHWYJAI-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5552
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5552
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54991
>  <DSSTox_Generic_SID>
36778
>  <DSSTox_FileID>
674_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Angiotensin II
>  <TestSubstance_CASRN>
11128-99-7
>  <TestSubstance_Description>
macromolecule
>  <ChemicalNote>
octapeptide, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5553;E-TIGR-11
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5553;http://www.ebi.ac.uk/arrayexpress/experiments/E-TIGR-11
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54992
>  <DSSTox_CID>
22671
>  <DSSTox_Generic_SID>
42671
>  <DSSTox_FileID>
675_ARYEXP_v1a
>  <STRUCTURE_Formula>
K
>  <STRUCTURE_MolecularWeight>
39.0978
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium
>  <TestSubstance_CASRN>
24203-36-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
potassium
>  <STRUCTURE_SMILES>
[K+]
>  <STRUCTURE_InChI>
InChI=1/K/q+1
>  <STRUCTURE_InChIKey>
NPYPAHLBTDXSSS-UHFFFAOYAE
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5533
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5533
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54993
>  <DSSTox_Generic_SID>
42543
>  <DSSTox_FileID>
676_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Schistosome soluble egg antigen (SEA)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-1382
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1382
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
54994
>  <DSSTox_Generic_SID>
42544
>  <DSSTox_FileID>
677_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
ciliary neurotrophic factor
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4037
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4037
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
54995
>  <DSSTox_CID>
22672
>  <DSSTox_Generic_SID>
42672
>  <DSSTox_FileID>
678_ARYEXP_v1a
>  <STRUCTURE_Formula>
Fe
>  <STRUCTURE_MolecularWeight>
55.8439
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Fe (Fe +2)
>  <TestSubstance_CASRN>
15438-31-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
iron(2+)
>  <STRUCTURE_SMILES>
[Fe+2]
>  <STRUCTURE_InChI>
InChI=1/Fe/q+2
>  <STRUCTURE_InChIKey>
CWYNVVGOOAEACU-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10497
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10497
$$$$
 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3142   -4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -4.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -2.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -4.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694   -0.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6123    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9105    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425   -3.5034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4087   -5.8016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247   -5.3194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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>
54996
>  <DSSTox_CID>
22673
>  <DSSTox_Generic_SID>
42673
>  <DSSTox_FileID>
679_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H10F3NO5
>  <STRUCTURE_MolecularWeight>
329.2281
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-(2-nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione (NTBC)
>  <TestSubstance_CASRN>
104206-65-7
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
2-{[2-nitro-4-(trifluoromethyl)phenyl]carbonyl}cyclohexane-1,3-dione
>  <STRUCTURE_SMILES>
O=C1C(C(C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2)=O)C(CCC1)=O
>  <STRUCTURE_Parent_SMILES>
O=C1C(C(C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2)=O)C(CCC1)=O
>  <STRUCTURE_InChI>
InChI=1/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
>  <STRUCTURE_InChIKey>
OUBCNLGXQFSTLU-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-11098
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11098
$$$$
 40 41  0  0  1  0  0  0  0  0999 V2000
    5.6662   -3.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -3.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2244   -3.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2244   -5.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -5.9352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1165   -7.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9611   -7.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -7.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -7.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5424   -7.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2633   -7.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2633   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -5.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1396   -3.9410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2633   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -3.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913   -5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -5.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640   -6.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2244   -7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3640   -7.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3640   -5.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611   -9.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -9.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -5.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -7.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -9.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -5.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5035   -7.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  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 25  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 16 39  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 38  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <DSSTox_RID>
54997
>  <DSSTox_CID>
22674
>  <DSSTox_Generic_SID>
42674
>  <DSSTox_FileID>
680_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H40N2O9
>  <STRUCTURE_MolecularWeight>
560.6359
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
herbimycin A
>  <TestSubstance_CASRN>
70563-58-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem, tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17S)-13-hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
>  <STRUCTURE_SMILES>
O=C(/C(C)=C/C=C\[C@@H]([C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]([C@@H](OC)C[C@H](C)[C@H](OC)C(C2=O)=C1)O)OC)NC2=CC1=O
>  <STRUCTURE_Parent_SMILES>
O=C(/C(C)=C/C=C\[C@@H]([C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]([C@@H](OC)C[C@H](C)[C@H](OC)C(C2=O)=C1)O)OC)NC2=CC1=O
>  <STRUCTURE_InChI>
InChI=1/C29H40N2O9/c1-15-9-8-10-22(37-5)27(40-29(30)36)17(3)11-16(2)24(33)23(38-6)12-18(4)26(39-7)20-13-19(32)14-21(25(20)34)31-28(15)35/h8-11,13-14,16,18,22-24,26-27,33H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,15-9+,17-11+/t16-,18-,22-,23-,24+,26-,27-/m0/s1/f/h31H,30H2
>  <STRUCTURE_InChIKey>
DWFFHRSGCPBMKD-QOWKNPJQDH
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2227
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2227
$$$$
 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6114   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -1.3290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.3290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
54998
>  <DSSTox_CID>
22675
>  <DSSTox_Generic_SID>
42675
>  <DSSTox_FileID>
681_ARYEXP_v1a
>  <STRUCTURE_Formula>
C16H15Cl3
>  <STRUCTURE_MolecularWeight>
313.6493
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
DTT
>  <TestSubstance_CASRN>
4413-31-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methylbenzene)
>  <STRUCTURE_SMILES>
ClC(Cl)(Cl)C(C2=CC=C(C)C=C2)C1=CC=C(C)C=C1
>  <STRUCTURE_Parent_SMILES>
ClC(Cl)(Cl)C(C2=CC=C(C)C=C2)C1=CC=C(C)C=C1
>  <STRUCTURE_InChI>
InChI=1/C16H15Cl3/c1-11-3-7-13(8-4-11)15(16(17,18)19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
>  <STRUCTURE_InChIKey>
OEMKCHJUXPTUHW-UHFFFAOYAH
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1307
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1307
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    3.9928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -1.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
54999
>  <DSSTox_CID>
1028
>  <DSSTox_Generic_SID>
21028
>  <DSSTox_FileID>
682_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H10N2O
>  <STRUCTURE_MolecularWeight>
102.135
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
diethylnitrosamine
>  <TestSubstance_CASRN>
55-18-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-ethyl-N-nitrosoethanamine
>  <STRUCTURE_SMILES>
CCN(CC)N=O
>  <STRUCTURE_Parent_SMILES>
CCN(CC)N=O
>  <STRUCTURE_InChI>
InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
>  <STRUCTURE_InChIKey>
WBNQDOYYEUMPFS-UHFFFAOYAG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-351
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-351
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
55000
>  <DSSTox_CID>
23
>  <DSSTox_Generic_SID>
20023
>  <DSSTox_FileID>
683_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H4O
>  <STRUCTURE_MolecularWeight>
56.0633
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
acrolein
>  <TestSubstance_CASRN>
107-02-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
acrylaldehyde
>  <STRUCTURE_SMILES>
C=CC=O
>  <STRUCTURE_Parent_SMILES>
C=CC=O
>  <STRUCTURE_InChI>
InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2
>  <STRUCTURE_InChIKey>
HGINCPLSRVDWNT-UHFFFAOYAQ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1599
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1599
$$$$
 27 29  0  0  0  0  0  0  0  0999 V2000
    4.6135   -4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -5.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640   -4.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -5.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -8.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -9.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -7.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179  -10.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -8.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911   -0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -5.0460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -7.3528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.8722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233  -11.1654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -9.7397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  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
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55001
>  <DSSTox_CID>
22676
>  <DSSTox_Generic_SID>
42676
>  <DSSTox_FileID>
684_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H11Cl2F3N2O2
>  <STRUCTURE_MolecularWeight>
415.1933
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Gamendazole
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-[1-(2,4-dichlorobenzyl)-6-(trifluoromethyl)-1H-indazol-3-yl]prop-2-enoic acid
>  <STRUCTURE_SMILES>
O=C(O)/C=C/C1=NN(CC3=CC=C(Cl)C=C3Cl)C2=CC(C(F)(F)F)=CC=C12
>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C/C1=NN(CC3=CC=C(Cl)C=C3Cl)C2=CC(C(F)(F)F)=CC=C12
>  <STRUCTURE_InChI>
InChI=1/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+/f/h26H
>  <STRUCTURE_InChIKey>
KYYQMVUKYQCSQY-OKUWVGOODM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8485
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8485
$$$$
 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904   -5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -5.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -3.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.3706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5610    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  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 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
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55002
>  <DSSTox_CID>
782
>  <DSSTox_Generic_SID>
20782
>  <DSSTox_FileID>
685_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H10Cl2N2O2
>  <STRUCTURE_MolecularWeight>
321.1581
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Lonidamine
>  <TestSubstance_CASRN>
50264-69-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-[(2,4-dichlorophenyl)methyl]-1H-indazole-3-carboxylic acid
>  <STRUCTURE_SMILES>
OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl
>  <STRUCTURE_Parent_SMILES>
OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)/f/h20H
>  <STRUCTURE_InChIKey>
WDRYRZXSPDWGEB-UYBDAZJACL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8485
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8485
$$$$
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.6312   -4.6401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9062   -5.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -4.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -5.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -6.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -6.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -7.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55003
>  <DSSTox_CID>
4315
>  <DSSTox_Generic_SID>
24315
>  <DSSTox_FileID>
686_ARYEXP_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>
E-GEOD-10411;E-GEOD-10412;E-GEOD-9387;E-GEOD-10408;E-GEOD-10409;E-GEOD-10410
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10411;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10412;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9387;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10408;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10409;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10410
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    5.4149   -4.4296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0658   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -5.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -3.7516    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3719   -5.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -4.4024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -1.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -9.0399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55004
>  <DSSTox_CID>
4280
>  <DSSTox_Generic_SID>
24280
>  <DSSTox_FileID>
687_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H17Cl2N3O2
>  <STRUCTURE_MolecularWeight>
342.2204
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
propiconazole
>  <TestSubstance_CASRN>
60207-90-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
mixture of stereoisomers
>  <STRUCTURE_ChemicalName_IUPAC>
1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
>  <STRUCTURE_SMILES>
Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3
>  <STRUCTURE_Parent_SMILES>
Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3
>  <STRUCTURE_InChI>
InChI=1/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
>  <STRUCTURE_InChIKey>
STJLVHWMYQXCPB-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10411;E-GEOD-10412;E-GEOD-9387;E-GEOD-10409;E-GEOD-10410
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10411;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10412;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9387;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10409;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10410
$$$$
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4354   -2.0078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4354   -3.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -4.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -1.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -4.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -4.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55005
>  <DSSTox_CID>
3897
>  <DSSTox_Generic_SID>
23897
>  <DSSTox_FileID>
688_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-10411;E-GEOD-10412;E-GEOD-9387;E-GEOD-10408;E-GEOD-10409;E-GEOD-10410
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10411;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10412;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9387;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10408;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10409;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10410
$$$$
 23 24  0  0  1  0  0  0  0  0999 V2000
    3.4622   -5.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -7.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -5.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -7.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -3.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4622   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -3.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   -1.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5245   -1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 12  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55006
>  <DSSTox_CID>
22678
>  <DSSTox_Generic_SID>
42678
>  <DSSTox_FileID>
689_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H20N2O3
>  <STRUCTURE_MolecularWeight>
312.363
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
OSU-HDAC42
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
>  <STRUCTURE_SMILES>
O=C(NO)C1=CC=C(NC([C@@H]([C@H](C)C)C2=CC=CC=C2)=O)C=C1
>  <STRUCTURE_Parent_SMILES>
O=C(NO)C1=CC=C(NC([C@@H]([C@H](C)C)C2=CC=CC=C2)=O)C=C1
>  <STRUCTURE_InChI>
InChI=1/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1/f/h19-20H
>  <STRUCTURE_InChIKey>
LAMIXXKAWNLXOC-IQMGZVISDU
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9976;E-GEOD-9987;E-GEOD-9974
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9976;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9987;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9974
$$$$
 21 22  0  0  0  0  0  0  0  0999 V2000
    4.3220   -3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -2.2864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -4.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -3.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630   -5.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -4.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161   -5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55007
>  <DSSTox_CID>
3900
>  <DSSTox_Generic_SID>
23900
>  <DSSTox_FileID>
690_ARYEXP_v1a
>  <STRUCTURE_Formula>
C14H18N4O3
>  <STRUCTURE_MolecularWeight>
290.3177
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Benomyl
>  <TestSubstance_CASRN>
17804-35-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate
>  <STRUCTURE_SMILES>
CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC
>  <STRUCTURE_Parent_SMILES>
CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC
>  <STRUCTURE_InChI>
InChI=1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H
>  <STRUCTURE_InChIKey>
RIOXQFHNBCKOKP-KJQBJTEXCD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-437
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-437
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55008
>  <DSSTox_Generic_SID>
40481
>  <DSSTox_FileID>
691_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Fibroblast Growth Factor 2 (FGF-2)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1467;E-GEOD-6675
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1467;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6675
$$$$
 32 35  0  0  1  0  0  0  0  0999 V2000
    4.4477   -3.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2971   -4.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6669   -4.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971   -5.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -6.4225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6669   -5.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4477   -2.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3223   -2.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4900   -2.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -8.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307   -8.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -1.4253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3143   -8.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034   -2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -6.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -8.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -7.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661   -8.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114   -4.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -5.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -7.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -5.0831    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
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  4  1  6  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  6  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 31  1  1  0  0  0
  8 25  1  1  0  0  0
  8 30  1  6  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  6  0  0  0
 10 11  1  6  0  0  0
 10 26  1  1  0  0  0
 10 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55009
>  <DSSTox_CID>
22681
>  <DSSTox_Generic_SID>
42681
>  <DSSTox_FileID>
692_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H28O8
>  <STRUCTURE_MolecularWeight>
384.4208
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
artesunate
>  <TestSubstance_CASRN>
88495-63-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
3-({[(5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]carbonyl}oxy)propanoic acid
>  <STRUCTURE_SMILES>
O=[C@@](OCCC(O)=O)[C@]1([H])O[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=[C@@](OCCC(O)=O)[C@]1([H])O[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/C19H28O8/c1-10-4-5-13-11(2)15(16(22)23-9-7-14(20)21)24-17-19(13)12(10)6-8-18(3,25-17)26-27-19/h10-13,15,17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,15-,17-,18-,19?/m1/s1/f/h20H
>  <STRUCTURE_InChIKey>
STDCFPSMNWMLAD-ZZSIPSBTDY
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1435
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1435
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55010
>  <DSSTox_Generic_SID>
42546
>  <DSSTox_FileID>
693_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Transforming Growth Factor beta3 (TFG-beta3)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-395
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-395
$$$$
 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5808   -2.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -4.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747   -3.7847    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3483   -2.6461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3483   -4.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -6.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -5.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -7.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -4.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 18  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
55011
>  <DSSTox_CID>
22684
>  <DSSTox_Generic_SID>
42684
>  <DSSTox_FileID>
694_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H13FN4O2
>  <STRUCTURE_MolecularWeight>
360.3412
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
PD168316
>  <TestSubstance_CASRN>
152121-53-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
>  <STRUCTURE_SMILES>
FC(C=C2)=CC=C2C1=C(C4=CC=NC=C4)NC(C3=CC=C([N+]([O-])=O)C=C3)=N1
>  <STRUCTURE_Parent_SMILES>
FC(C=C2)=CC=C2C1=C(C4=CC=NC=C4)NC(C3=CC=C([N+]([O-])=O)C=C3)=N1
>  <STRUCTURE_InChI>
InChI=1/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)/f/h24H
>  <STRUCTURE_InChIKey>
BGIYKDUASORTBB-LQFNOIFHCM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2042
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2042
$$$$
 31 35  0  0  1  0  0  0  0  0999 V2000
    1.1290   -1.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -3.9045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2424   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -1.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188   -5.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188   -7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478   -7.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -7.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   -7.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349   -5.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5639   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   -7.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -4.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -6.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  1  0  0  0
  3 30  1  6  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <DSSTox_RID>
55012
>  <DSSTox_CID>
22685
>  <DSSTox_Generic_SID>
42685
>  <DSSTox_FileID>
695_ARYEXP_v1a
>  <STRUCTURE_Formula>
C23H23N3O5
>  <STRUCTURE_MolecularWeight>
421.4458
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
topotecan
>  <TestSubstance_CASRN>
123948-87-8
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
>  <STRUCTURE_SMILES>
OC5=C(CN(C)C)C4=CC3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O
>  <STRUCTURE_Parent_SMILES>
OC5=C(CN(C)C)C4=CC3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O
>  <STRUCTURE_InChI>
InChI=1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
>  <STRUCTURE_InChIKey>
UCFGDBYHRUNTLO-QHCPKHFHBX
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1319
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1319
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55013
>  <DSSTox_Generic_SID>
42547
>  <DSSTox_FileID>
696_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
IgE
>  <TestSubstance_CASRN>
37341-29-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3982
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3982
$$$$
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -3.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -1.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -1.3249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9008    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DSSTox_RID>
55014
>  <DSSTox_CID>
2618
>  <DSSTox_Generic_SID>
22618
>  <DSSTox_FileID>
697_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H14N4O2
>  <STRUCTURE_MolecularWeight>
174.201
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
arginine
>  <TestSubstance_CASRN>
7200-25-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
arginine
>  <STRUCTURE_SMILES>
NC(=N)NCCCC(N)C(O)=O
>  <STRUCTURE_Parent_SMILES>
NC(=N)NCCCC(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)/f/h8,10-11H,9H2
>  <STRUCTURE_InChIKey>
ODKSFYDXXFIFQN-MYOKTFMPCK
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4724
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4724
$$$$
 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>
55015
>  <DSSTox_CID>
20526
>  <DSSTox_Generic_SID>
40526
>  <DSSTox_FileID>
698_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H15NO4
>  <STRUCTURE_MolecularWeight>
213.2304
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Kainic Acid (kainate)
>  <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>
E-GEOD-4236;E-GEOD-8946
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4236;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8946
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.3291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -2.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55016
>  <DSSTox_CID>
1006
>  <DSSTox_Generic_SID>
21006
>  <DSSTox_FileID>
699_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H5N3O2
>  <STRUCTURE_MolecularWeight>
103.08
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-methyl-N-nitrosourea (NMU)
>  <TestSubstance_CASRN>
684-93-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-methyl-1-nitrosourea
>  <STRUCTURE_SMILES>
CN(C(=O)N)N=O
>  <STRUCTURE_Parent_SMILES>
CN(C(=O)N)N=O
>  <STRUCTURE_InChI>
InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2
>  <STRUCTURE_InChIKey>
ZRKWMRDKSOPRRS-ZZOWFUDICU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1872;E-GEOD-2726;E-GEOD-10641
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1872;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2726;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10641
$$$$
 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
    9.2215   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3945   -2.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384   -1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0475   -5.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   -5.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -1.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -5.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 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>
55017
>  <DSSTox_CID>
21070
>  <DSSTox_Generic_SID>
41070
>  <DSSTox_FileID>
700_ARYEXP_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>
E-TABM-315
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-315
$$$$
 20 23  0  0  0  0  0  0  0  0999 V2000
    2.3088   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -3.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -6.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214   -5.5155    0.0000 Br  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
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55018
>  <DSSTox_CID>
22686
>  <DSSTox_Generic_SID>
42686
>  <DSSTox_FileID>
701_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H10BrN3O
>  <STRUCTURE_MolecularWeight>
328.1634
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
azakenpaullone
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
9-bromo-7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indol-6(5H)-one
>  <STRUCTURE_SMILES>
O=C2NC1=C(C(NC4=C3C=C(Br)C=C4)=C3C2)N=CC=C1
>  <STRUCTURE_Parent_SMILES>
O=C2NC1=C(C(NC4=C3C=C(Br)C=C4)=C3C2)N=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)/f/h18H
>  <STRUCTURE_InChIKey>
NTSBZVCEIVPKBJ-GPQMBLKYCB
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-MIMR-681
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MIMR-681
$$$$
 10  9  0  0  1  0  0  0  0  0999 V2000
    2.3102   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -1.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6089   -3.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  1  0  0  0
  7 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55019
>  <DSSTox_CID>
21082
>  <DSSTox_Generic_SID>
41082
>  <DSSTox_FileID>
702_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H9NO4
>  <STRUCTURE_MolecularWeight>
147.1293
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-methyl-D-aspartic acid
>  <TestSubstance_CASRN>
6384-92-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
N-methyl-D-aspartic acid
>  <STRUCTURE_SMILES>
O=C(O)[C@H](NC)CC(O)=O
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@H](NC)CC(O)=O
>  <STRUCTURE_InChI>
InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H
>  <STRUCTURE_InChIKey>
HOKKHZGPKSLGJE-VCKMXKKJDP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1184
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1184
$$$$
 29 34  0  0  1  0  0  0  0  0999 V2000
    4.2838   -5.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -4.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -3.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3214   -4.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -2.6633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1126   -6.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -2.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -7.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -7.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -6.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -7.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -4.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -3.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -3.2409    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
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  1  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  1  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  2  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55020
>  <DSSTox_CID>
22687
>  <DSSTox_Generic_SID>
42687
>  <DSSTox_FileID>
703_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H17NO6
>  <STRUCTURE_MolecularWeight>
367.3521
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
bicuculline
>  <TestSubstance_CASRN>
485-49-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one
>  <STRUCTURE_SMILES>
O=C(O2)C(C3=C5OCO3)=C(C=C5)[C@]2([H])[C@](N(C)CC4)([H])C1=C4C=C6C(OCO6)=C1
>  <STRUCTURE_Parent_SMILES>
O=C(O2)C(C3=C5OCO3)=C(C=C5)[C@]2([H])[C@](N(C)CC4)([H])C1=C4C=C6C(OCO6)=C1
>  <STRUCTURE_InChI>
InChI=1/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
>  <STRUCTURE_InChIKey>
IYGYMKDQCDOMRE-ZWKOTPCHBP
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1184
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1184
$$$$
 30 32  0  0  1  0  0  0  0  0999 V2000
    3.4692   -2.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6146   -2.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3155   -2.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146   -4.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3155   -4.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4692   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -4.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7600   -2.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -0.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1454   -4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9137   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -3.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -6.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -0.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -5.3150    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 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  1  0  0  0
  4 12  1  1  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 26  1  1  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55021
>  <DSSTox_CID>
20484
>  <DSSTox_Generic_SID>
42698
>  <DSSTox_FileID>
704_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H34O7
>  <STRUCTURE_MolecularWeight>
410.5012
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
forskolin + rolipram in Mg2+-free ACSF
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of forskolin [66575-29-9] and rolipram [61413-54-5]; structure shown forskolin; 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>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1184
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1184
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55022
>  <DSSTox_Generic_SID>
42688
>  <DSSTox_FileID>
705_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
listeriolysin
>  <TestSubstance_CASRN>
72270-41-8
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-1078
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-1078
$$$$
 27 30  0  0  1  0  0  0  0  0999 V2000
    3.4621   -5.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -6.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -7.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1540   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -6.3633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6162   -4.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -1.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -3.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1202   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   -3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4185   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3001   -4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7809   -2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0792   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -8.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0205    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  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55023
>  <DSSTox_CID>
22689
>  <DSSTox_Generic_SID>
42689
>  <DSSTox_FileID>
706_ARYEXP_v1a
>  <STRUCTURE_Formula>
C19H24N6O2
>  <STRUCTURE_MolecularWeight>
368.4329
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
BMS-690514
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol
>  <STRUCTURE_SMILES>
O[C@@H]1CN(CC3=C2C(NC4=CC=CC(OC)=C4)=NC=NN2C=C3)CC[C@H]1N
>  <STRUCTURE_Parent_SMILES>
O[C@@H]1CN(CC3=C2C(NC4=CC=CC(OC)=C4)=NC=NN2C=C3)CC[C@H]1N
>  <STRUCTURE_InChI>
InChI=1/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1/f/h23H
>  <STRUCTURE_InChIKey>
CSGQVNMSRKWUSH-NKOVTNTEDL
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-239
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-239
$$$$
 32 35  0  0  1  0  0  0  0  0999 V2000
    6.9177   -2.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4727   -4.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4727   -5.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -3.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6257   -3.8339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7786   -4.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1679   -2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6257   -6.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -5.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679   -4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -6.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679   -0.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9177   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -4.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -5.8064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4727   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7519   -0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797   -2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -3.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1679   -3.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  1  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  1  0  0  0
  3 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  6  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 30  1  1  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  6  0  0  0
 18 19  1  0  0  0  0
 19 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55024
>  <DSSTox_CID>
2401
>  <DSSTox_Generic_SID>
22401
>  <DSSTox_FileID>
707_ARYEXP_v1a
>  <STRUCTURE_Formula>
C27H46O
>  <STRUCTURE_MolecularWeight>
386.6535
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
cholesterol
>  <TestSubstance_CASRN>
57-88-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(3beta)-cholest-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)CCCC(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)CCCC(C)C)([H])CC1
>  <STRUCTURE_InChI>
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
>  <STRUCTURE_InChIKey>
HVYWMOMLDIMFJA-DPAQBDIFBB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-253
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-253
$$$$
 40 41  0  0  1  0  0  0  0  0999 V2000
    5.6645   -3.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214   -3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214   -5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138   -5.9335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1138   -7.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9588   -7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -7.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -7.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5411   -7.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2626   -7.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2626   -5.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -5.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1392   -3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -5.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214   -7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -7.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -5.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -5.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -5.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  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 25  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  2  0  0  0  0
 22 38  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 40  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
55025
>  <DSSTox_CID>
22691
>  <DSSTox_Generic_SID>
42691
>  <DSSTox_FileID>
708_ARYEXP_v1a
>  <STRUCTURE_Formula>
C29H40N2O9
>  <STRUCTURE_MolecularWeight>
560.6359
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
geldanamycin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
>  <STRUCTURE_SMILES>
O=C(/C(C)=C/C=C\[C@@H]([C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]([C@@H](OC)C[C@H](C)CC(C2=O)=C1OC)O)OC)NC2=CC1=O
>  <STRUCTURE_Parent_SMILES>
O=C(/C(C)=C/C=C\[C@@H]([C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]([C@@H](OC)C[C@H](C)CC(C2=O)=C1OC)O)OC)NC2=CC1=O
>  <STRUCTURE_InChI>
InChI=1/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1/f/h31H,30H2
>  <STRUCTURE_InChIKey>
QTQAWLPCGQOSGP-XOKYBCOZDJ
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-ATMX-12
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-12
$$$$
 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4449   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -3.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -5.3196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -3.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -5.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -3.3167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2291   -3.9897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0755   -5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291   -5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218   -1.3299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2291   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9218    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  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55026
>  <DSSTox_CID>
22692
>  <DSSTox_Generic_SID>
42692
>  <DSSTox_FileID>
709_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H17ClO6
>  <STRUCTURE_MolecularWeight>
364.777
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
radicicol
>  <TestSubstance_CASRN>
12772-57-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(2Z,4E)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione
>  <STRUCTURE_SMILES>
OC1=C(C(OC(C)CC2OC2/C=C\C=C\C3=O)=O)C(C3)=C(Cl)C(O)=C1
>  <STRUCTURE_Parent_SMILES>
OC1=C(C(OC(C)CC2OC2/C=C\C=C\C3=O)=O)C(C3)=C(Cl)C(O)=C1
>  <STRUCTURE_InChI>
InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-
>  <STRUCTURE_InChIKey>
WYZWZEOGROVVHK-HZDAAVBUBT
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-ATMX-12
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-ATMX-12
$$$$
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
55027
>  <DSSTox_CID>
1857
>  <DSSTox_Generic_SID>
21857
>  <DSSTox_FileID>
710_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H24O
>  <STRUCTURE_MolecularWeight>
220.3505
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative isomer in mixture
>  <TestSubstance_ChemicalName>
nonylphenol
>  <TestSubstance_CASRN>
25154-52-3
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of o-; m- and p- isomers; structure shown p-
>  <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>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-946
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-946
$$$$
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.9959   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144   -2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -4.6106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3100    0.0000 Cl  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 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  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
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <DSSTox_RID>
55028
>  <DSSTox_CID>
2514
>  <DSSTox_Generic_SID>
22514
>  <DSSTox_FileID>
711_ARYEXP_v1a
>  <STRUCTURE_Formula>
C12H6Cl4
>  <STRUCTURE_MolecularWeight>
291.988
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3,3',4,4'-tetrachlorobinphenyl
>  <TestSubstance_CASRN>
32598-13-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
PCB 77
>  <STRUCTURE_ChemicalName_IUPAC>
3,3',4,4'-tetrachlorobiphenyl
>  <STRUCTURE_SMILES>
C1(C2=CC(Cl)=C(C=C2)Cl)=CC(Cl)=C(C=C1)Cl
>  <STRUCTURE_Parent_SMILES>
C1(C2=CC(Cl)=C(C=C2)Cl)=CC(Cl)=C(C=C1)Cl
>  <STRUCTURE_InChI>
InChI=1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
>  <STRUCTURE_InChIKey>
UQMGJOKDKOLIDP-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-MEXP-946
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-946
$$$$
 26 28  0  0  0  0  0  0  0  0999 V2000
    6.2442    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0074    3.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.0957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8221    3.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    7.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    6.2957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4552    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5890    6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    7.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    3.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 14  1  1  0  0  0  0
 26  1  2  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
 24  2  1  0  0  0  0
  4  5  1  1  0  0  0
 22  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 21  6  2  0  0  0  0
  8  7  1  0  0  0  0
 19  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 11 16  1  6  0  0  0
 11 18  1  1  0  0  0
 13 12  1  0  0  0  0
 15 12  2  0  0  0  0
 14 13  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <DSSTox_RID>
55029
>  <DSSTox_CID>
6006
>  <DSSTox_Generic_SID>
26006
>  <DSSTox_FileID>
712_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H23NO6
>  <STRUCTURE_MolecularWeight>
349.3783
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
riddelliine
>  <TestSubstance_CASRN>
23246-96-0
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
(15Z)-12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione
>  <STRUCTURE_SMILES>
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O
>  <STRUCTURE_Parent_SMILES>
[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O
>  <STRUCTURE_InChI>
InChI=1/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
>  <STRUCTURE_InChIKey>
SVCNNZDUGWLODJ-RAYFHMIRBY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-132
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-132
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    3.8529   -5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -7.4813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8529   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -7.4813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -8.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -5.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -6.5383    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  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55030
>  <DSSTox_CID>
20969
>  <DSSTox_Generic_SID>
40969
>  <DSSTox_FileID>
713_ARYEXP_v1a
>  <STRUCTURE_Formula>
C17H11NO7
>  <STRUCTURE_MolecularWeight>
341.2717
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
aristolochic acid
>  <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>
E-TABM-132;E-GEOD-5923
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5923
$$$$
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.1211   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -3.0850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1818   -1.3376    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.1818   -2.6632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4472   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8448   -4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -4.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -5.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8575   -6.1579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5804   -7.4594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1590   -6.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   -7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0508   -5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -4.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -7.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806   -8.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -6.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -4.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -4.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -5.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.3617    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
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55031
>  <DSSTox_CID>
16997
>  <DSSTox_Generic_SID>
36997
>  <DSSTox_FileID>
714_ARYEXP_v1a
>  <STRUCTURE_Formula>
C20H31NO7
>  <STRUCTURE_MolecularWeight>
397.4626
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
comfrey
>  <TestSubstance_CASRN>
72698-57-8
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
given CASRN [72698-57-8] is for symphytine N-oxide one of many pyrrolizidine N-oxides alkaloids in comfrey; structure shown symphytine N-oxide; stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
7-{[(2,3-dihydroxy-2-isopropylbutanoyl)oxy]methyl}-4-oxido-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate
>  <STRUCTURE_SMILES>
[O-][N+]12CCC(OC(/C(C)=C/C)=O)C1C(COC(C(C(C)C)(O)C(C)O)=O)=CC2
>  <STRUCTURE_Parent_SMILES>
[O-][N+]12CCC(OC(/C(C)=C/C)=O)C1C(COC(C(C(C)C)(O)C(C)O)=O)=CC2
>  <STRUCTURE_InChI>
InChI=1/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+
>  <STRUCTURE_InChIKey>
MTHHNSCIBYQVSB-AWNIVKPZBR
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-TABM-132
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-TABM-132
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55032
>  <DSSTox_Generic_SID>
42549
>  <DSSTox_FileID>
715_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
TAT-BH4 peptide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-555
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-555
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55033
>  <DSSTox_Generic_SID>
42550
>  <DSSTox_FileID>
716_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
TAT-BH4D2 peptide
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-555
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-555
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55034
>  <DSSTox_Generic_SID>
42551
>  <DSSTox_FileID>
717_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
EF-Tu (elf18)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-547
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-547
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55035
>  <DSSTox_Generic_SID>
42552
>  <DSSTox_FileID>
718_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
EF-Tu (elf12)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-547
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-547
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55036
>  <DSSTox_Generic_SID>
42553
>  <DSSTox_FileID>
719_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
EF-Tu (elf26)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-547
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-547
$$$$
 30 33  0  0  0  0  0  0  0  0999 V2000
    5.5934   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -4.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -4.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -4.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -7.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -6.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821   -4.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6963   -4.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6997   -6.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6997   -3.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3568   -4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -7.6289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -7.1481    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 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  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
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DSSTox_RID>
55037
>  <DSSTox_CID>
22695
>  <DSSTox_Generic_SID>
42695
>  <DSSTox_FileID>
720_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H21Cl2IN4O
>  <STRUCTURE_MolecularWeight>
555.2388
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
AM251
>  <TestSubstance_CASRN>
183232-66-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
>  <STRUCTURE_SMILES>
O=C(NN4CCCCC4)C1=NN(C3=CC=C(Cl)C=C3Cl)C(C2=CC=C(I)C=C2)=C1C
>  <STRUCTURE_Parent_SMILES>
O=C(NN4CCCCC4)C1=NN(C3=CC=C(Cl)C=C3Cl)C(C2=CC=C(I)C=C2)=C1C
>  <STRUCTURE_InChI>
InChI=1/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/f/h27H
>  <STRUCTURE_InChIKey>
BUZAJRPLUGXRAB-LELJVTLKCI
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MAXD-9
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MAXD-9
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55038
>  <DSSTox_CID>
1740
>  <DSSTox_Generic_SID>
21740
>  <DSSTox_FileID>
721_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H10O
>  <STRUCTURE_MolecularWeight>
74.1216
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
butanol
>  <TestSubstance_CASRN>
71-36-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
butan-1-ol
>  <STRUCTURE_SMILES>
CCCCO
>  <STRUCTURE_Parent_SMILES>
CCCCO
>  <STRUCTURE_InChI>
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
>  <STRUCTURE_InChIKey>
LRHPLDYGYMQRHN-UHFFFAOYAS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-324
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-324
$$$$
 15 14  0  0  1  0  0  0  0  0999 V2000
    2.4331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    3.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4331    3.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2165    5.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  1  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DSSTox_RID>
55039
>  <DSSTox_CID>
22696
>  <DSSTox_Generic_SID>
42696
>  <DSSTox_FileID>
722_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H13N5O4
>  <STRUCTURE_MolecularWeight>
219.1985
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
L-NNA
>  <TestSubstance_CASRN>
2149-70-4
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
N5-(N-nitrocarbamimidoyl)-L-ornithine
>  <STRUCTURE_SMILES>
N=C(N[N+]([O-])=O)NCCC[C@H](N)C(O)=O
>  <STRUCTURE_Parent_SMILES>
N=C(N[N+]([O-])=O)NCCC[C@H](N)C(O)=O
>  <STRUCTURE_InChI>
InChI=1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1/f/h8-10,12H
>  <STRUCTURE_InChIKey>
MRAUNPAHJZDYCK-GBGZRQQFDF
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-UMCU-18
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-UMCU-18
$$$$
 14 15  0  0  0  0  0  0  0  0999 V2000
    3.9864   -4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -0.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -2.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -1.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55040
>  <DSSTox_CID>
232
>  <DSSTox_Generic_SID>
20232
>  <DSSTox_FileID>
723_ARYEXP_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>
E-MEXP-264
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-264
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55041
>  <DSSTox_Generic_SID>
42554
>  <DSSTox_FileID>
724_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
asparaginase
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-SMDB-2978
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-SMDB-27
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55042
>  <DSSTox_Generic_SID>
42555
>  <DSSTox_FileID>
725_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
bone morphogenetic protein 7 (BMP-7)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20081003
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-MEXP-78
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-78
$$$$
  8  7  0  0  0  0  0  0  0  0999 V2000
    5.7628   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.9939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1526   -3.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
55043
>  <DSSTox_CID>
982
>  <DSSTox_Generic_SID>
20982
>  <DSSTox_FileID>
726_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H5NO4
>  <STRUCTURE_MolecularWeight>
119.0761
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
3-Nitropropionic acid (3-NPA)
>  <TestSubstance_CASRN>
504-88-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
3-nitropropanoic acid
>  <STRUCTURE_SMILES>
OC(=O)CC[N+](=O)[O-]
>  <STRUCTURE_Parent_SMILES>
OC(=O)CC[N+](=O)[O-]
>  <STRUCTURE_InChI>
InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H
>  <STRUCTURE_InChIKey>
WBLZUCOIBUDNBV-JSWHHWTPCG
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1381;E-GEOD-3583
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1381;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3583
$$$$
 21 23  0  0  0  0  0  0  0  0999 V2000
    5.7616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -3.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -3.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -2.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -2.6642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186   -5.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -6.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662   -7.9833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -5.9828    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
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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>
55044
>  <DSSTox_CID>
2808
>  <DSSTox_Generic_SID>
22808
>  <DSSTox_FileID>
727_ARYEXP_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>
E-GEOD-1501
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1501
$$$$
 27 30  0  0  0  0  0  0  0  0999 V2000
   10.9031   -3.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -5.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -7.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -8.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -7.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -6.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -6.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -5.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900   -4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384   -5.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384   -6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900   -7.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598   -1.0891    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
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  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
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DSSTox_RID>
55045
>  <DSSTox_CID>
3546
>  <DSSTox_Generic_SID>
23546
>  <DSSTox_FileID>
728_ARYEXP_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>
E-GEOD-1501
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1501
$$$$
 25 28  0  0  0  0  0  0  0  0999 V2000
    4.6083   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -3.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -4.6544    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3041   -5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -6.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -3.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -2.6544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -6.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -7.9815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -8.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9124   -5.9815    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 19  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 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DSSTox_RID>
55046
>  <DSSTox_CID>
3656
>  <DSSTox_Generic_SID>
23656
>  <DSSTox_FileID>
729_ARYEXP_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>
E-GEOD-1501
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1501
$$$$
 30 33  0  0  0  0  0  0  0  0999 V2000
    8.0623   -3.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -4.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -6.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827   -6.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -1.1872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1627   -3.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496   -5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150   -6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7674   -5.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0459   -5.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
55047
>  <DSSTox_CID>
3227
>  <DSSTox_Generic_SID>
23227
>  <DSSTox_FileID>
730_ARYEXP_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>
E-GEOD-1557
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1557
$$$$
 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
   13.8507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -2.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1591   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3007   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4422   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7507   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8922   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2007   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0591   -1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3676   -2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5169   -5.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -6.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -7.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -7.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -9.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -9.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253  -10.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6636    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 17  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
  6 26  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 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <DSSTox_RID>
55048
>  <DSSTox_CID>
7555
>  <DSSTox_Generic_SID>
40958
>  <DSSTox_FileID>
731_ARYEXP_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>
E-GEOD-1811
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1811
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55049
>  <DSSTox_Generic_SID>
40885
>  <DSSTox_FileID>
732_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Myocilin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-1835
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-1835
$$$$
 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
    2.2983   -3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8994   -2.5384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2358   -0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0985   -5.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8651   -4.0135    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1515   -2.4184    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.0143   -4.1678    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 11 29  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  6  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  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
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55050
>  <DSSTox_CID>
21004
>  <DSSTox_Generic_SID>
41004
>  <DSSTox_FileID>
733_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2130;E-GEOD-2131
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2130;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2131
$$$$
 69 75  0  0  1  0  0  0  0  0999 V2000
   10.3519   -3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -5.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -3.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0351   -5.3139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4919   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503   -3.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6503   -5.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -5.9574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7903   -7.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503   -7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503   -9.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4919   -9.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3519   -7.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   -9.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9487   -3.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9487   -5.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -3.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2470   -2.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2470   -3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0887   -1.9858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0887   -4.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9487   -2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -9.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903  -11.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503  -11.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4919  -11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8922  -11.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590  -10.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -3.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919   -8.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6687  -13.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919   -7.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -3.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7368   -5.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -5.9574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4384   -3.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4384   -5.3139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2984   -3.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -5.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -7.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4384   -7.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -7.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -9.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1400   -9.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2984   -9.9474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2984  -11.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -5.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9487  -11.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3870   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0887   -0.6435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3870   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968  -11.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503   -2.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7903   -4.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2470   -1.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6503  -10.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919  -12.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -4.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -6.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 51  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  6  0  0  0
  5 52  1  6  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 63  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 64  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 66  1  1  0  0  0
 13 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 65  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  1  0  0  0
 28 29  1  0  0  0  0
 28 67  1  6  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  1  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 60  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  1  0  0  0
 40 42  1  6  0  0  0
 41 59  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 69  1  6  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  1  6  0  0  0
 47 48  1  0  0  0  0
 47 61  1  6  0  0  0
 48 49  1  1  0  0  0
 50 62  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 56 58  1  0  0  0  0
M  END
>  <DSSTox_RID>
55051
>  <DSSTox_CID>
3181
>  <DSSTox_Generic_SID>
40235
>  <DSSTox_FileID>
734_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-2135
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2135
$$$$
 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9629   -4.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2992   -3.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641   -2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -2.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2992   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2902   -2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -0.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
55052
>  <DSSTox_CID>
2563
>  <DSSTox_Generic_SID>
22563
>  <DSSTox_FileID>
735_ARYEXP_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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-2135
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2135
$$$$
 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>
55053
>  <DSSTox_CID>
20661
>  <DSSTox_Generic_SID>
40661
>  <DSSTox_FileID>
736_ARYEXP_v1a
>  <STRUCTURE_Formula>
C10H11ClO3
>  <STRUCTURE_MolecularWeight>
214.6455
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Clofibric acid
>  <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>
E-GEOD-2216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2216
$$$$
 62 70  0  0  1  0  0  0  0  0999 V2000
    6.1892   -3.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1892   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -4.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9863   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -1.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953   -1.0940    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.1892   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -4.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -6.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -6.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -7.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -8.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234   -9.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4234  -10.6401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3145   -8.7069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3145  -11.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2055   -9.3513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2055  -10.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5474   -8.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   -7.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234   -6.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -7.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7968   -9.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -7.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374  -10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342   -9.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636  -10.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516  -11.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   -7.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614   -8.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589  -12.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6701  -12.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3962  -12.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845  -13.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5883  -13.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6563   -9.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5174   -9.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0678  -11.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566  -11.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9860  -12.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9860  -10.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   -9.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205  -11.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3922  -12.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184  -12.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -9.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010  -10.1156    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  3  1  6  0  0  0
  2  4  1  0  0  0  0
  9  3  1  6  0  0  0
  4  6  1  0  0  0  0
  4 39  1  6  0  0  0
  4 20  1  1  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  6  0  0  0
 28 30  1  0  0  0  0
 28 53  1  1  0  0  0
 29 35  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  6  0  0  0
 30 32  1  0  0  0  0
 30 46  1  1  0  0  0
 30 47  1  6  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 31 45  1  1  0  0  0
 32 43  1  0  0  0  0
 32 58  1  1  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 44  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 41 61  1  0  0  0  0
 43 59  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 59 60  2  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <DSSTox_RID>
55054
>  <DSSTox_CID>
12278
>  <DSSTox_Generic_SID>
32278
>  <DSSTox_FileID>
737_ARYEXP_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>
E-GEOD-2238
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2238
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55055
>  <DSSTox_Generic_SID>
40814
>  <DSSTox_FileID>
738_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Amylin
>  <TestSubstance_CASRN>
106602-62-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2253
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2253
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55056
>  <DSSTox_Generic_SID>
40841
>  <DSSTox_FileID>
739_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Early Growth Factor-1
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2299
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2299
$$$$
 54 56  0  0  1  0  0  0  0  0999 V2000
    5.6340   -5.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4813   -5.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5482   -5.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -4.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4813   -7.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3934   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -7.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -7.9135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8051   -2.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2666   -7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -9.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -5.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -7.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -5.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9687   -2.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -4.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0777   -5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.4193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9325   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -4.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509   -3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509   -5.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7370   -3.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7370   -5.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -3.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6491   -5.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5482   -3.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9518   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7370   -1.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277   -6.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -8.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -8.1985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3873   -9.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2605   -7.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605  -10.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1596   -8.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1596   -9.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753  -10.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605  -11.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219   -7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6566   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783   -9.2994    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 42  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
 36  3  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 43  1  1  0  0  0
  7 12  1  0  0  0  0
 48 10  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 23 27  1  6  0  0  0
 23 28  1  1  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  1  1  0  0  0
 33 35  1  0  0  0  0
 33 39  1  1  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 47  1  0  0  0  0
 45 50  1  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 51  1  6  0  0  0
 48 49  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <DSSTox_RID>
55057
>  <DSSTox_CID>
10760
>  <DSSTox_Generic_SID>
30760
>  <DSSTox_FileID>
740_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2430
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2430
$$$$
 39 44  0  0  0  0  0  0  0  0999 V2000
   17.0321   -5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3678   -6.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0393   -6.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0393   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3678   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1536   -3.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9273   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7862   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4869   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4869   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7862   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -1.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095   -3.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062   -5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -6.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -6.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -7.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -5.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -3.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -3.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206   -4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0806   -5.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0757   -6.1997    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 38  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  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 36  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DSSTox_RID>
55058
>  <DSSTox_CID>
3636
>  <DSSTox_Generic_SID>
23636
>  <DSSTox_FileID>
741_ARYEXP_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>
E-GEOD-2486
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2486
$$$$
 32 36  0  0  0  0  0  0  0  0999 V2000
    6.6497   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   -4.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -2.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -5.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8383   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831   -2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -1.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -1.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -3.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DSSTox_RID>
55059
>  <DSSTox_CID>
3169
>  <DSSTox_Generic_SID>
23169
>  <DSSTox_FileID>
742_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-2486
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2486
$$$$
 26 27  0  0  1  0  0  0  0  0999 V2000
    6.4095   -4.0220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0795   -4.0220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261   -5.2879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8261   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -5.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -6.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9798   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -7.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -5.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -6.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4410   -5.3840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2873   -7.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5787   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4410   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7324   -5.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8701   -4.7110    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
    1.1537   -2.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0238   -4.0540    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  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  2  0  0  0  0
  9 12  2  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 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  3  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55060
>  <DSSTox_CID>
21046
>  <DSSTox_Generic_SID>
41046
>  <DSSTox_FileID>
743_ARYEXP_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>
E-GEOD-2676
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2676
$$$$
 22 23  0  0  0  0  0  0  0  0999 V2000
    1.1218   -2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163   -1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -3.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1759   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1759   -3.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446   -3.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042   -4.0208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
55061
>  <DSSTox_CID>
21030
>  <DSSTox_Generic_SID>
41030
>  <DSSTox_FileID>
744_ARYEXP_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>
E-GEOD-2699
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2699
$$$$
 23 25  0  0  0  0  0  0  0  0999 V2000
   10.2077   -3.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5774   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752   -2.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749   -2.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580   -4.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -4.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -3.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -3.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2491    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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55062
>  <DSSTox_CID>
20757
>  <DSSTox_Generic_SID>
40757
>  <DSSTox_FileID>
745_ARYEXP_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>
E-GEOD-2699
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2699
$$$$
 30 32  0  0  0  0  0  0  0  0999 V2000
    6.9162   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -3.9865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5888   -3.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133   -5.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4788   -4.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113   -5.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121   -6.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3330   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5740   -5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6495   -2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8905   -5.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4468   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7633   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5420   -4.9507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3010   -2.6515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9845   -2.7998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55063
>  <DSSTox_CID>
21037
>  <DSSTox_Generic_SID>
41037
>  <DSSTox_FileID>
746_ARYEXP_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>
E-GEOD-2699
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2699
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55064
>  <DSSTox_Generic_SID>
40466
>  <DSSTox_FileID>
747_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Dulbecco's Modified Eagle's Medium (DMEM)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-2746
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-2746
$$$$
 29 30  0  0  1  0  0  0  0  0999 V2000
    7.7453   -3.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352   -5.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519   -6.9728    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6069   -1.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -6.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6272   -4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519   -8.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -4.9399    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5208   -8.9956    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -5.3363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8954   -6.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8533   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -6.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -3.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -4.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -6.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -7.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -7.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -3.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499  -10.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -7.7453    0.0000 O   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 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  6  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 22  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  1  0  0  0
 13 14  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <DSSTox_RID>
55065
>  <DSSTox_CID>
21147
>  <DSSTox_Generic_SID>
41147
>  <DSSTox_FileID>
748_ARYEXP_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>
E-GEOD-3005;E-GEOD-5168
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3005;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5168
$$$$
 84114  0  0  0  0  0  0  0  0999 V2000
    6.5014   -7.5676    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1905   -7.0605    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8122   -7.0605    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9304   -6.2543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0723   -6.2543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5948   -6.6054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4246   -5.5652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3217   -5.7992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9304   -4.7850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5782   -5.5652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0723   -4.7850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0060   -7.3205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4079   -6.6054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6810   -5.7992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5014   -8.4128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6302   -8.7508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9540   -8.2567    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3725   -8.7508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9967   -7.3205    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0617   -8.2567    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4506   -9.5960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2307   -9.9471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8288   -8.5948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9199   -9.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4270   -6.7874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9861   -6.1503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8939   -5.1621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7260   -5.3441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3465   -4.0438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9304   -3.3157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6562   -4.0438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0723   -3.3157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5757   -6.7874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0166   -6.1503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1089   -5.1621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2767   -5.3441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5522   -9.5960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7720   -9.9471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1739   -8.5948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0829   -9.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4908  -10.7532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6090   -9.9471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5310  -10.9873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0381  -11.6764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8443   -6.1503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4152   -4.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3904   -5.2401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1965   -4.9800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5119  -10.7532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3937   -9.9471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4717  -10.9873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9646  -11.6764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1585   -6.1503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5875   -4.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6123   -5.2401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8062   -4.9800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1905   -2.4965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8122   -2.4965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4884   -1.7034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4884   -0.8452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0027   -4.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322  -12.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705  -12.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -4.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -6.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -8.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212  -10.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740   -8.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551   -7.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837   -3.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -3.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -6.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -7.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -6.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -4.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815  -10.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -7.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -9.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288   -7.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227  -11.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 76  1  0  0  0  0
  3 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 75  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 77  1  0  0  0  0
  9 29  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 74  1  0  0  0  0
 11 31  1  0  0  0  0
 11 83  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 80  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 81  1  0  0  0  0
 19 20  1  0  0  0  0
 19 82  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 79  1  0  0  0  0
 22 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 70  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 71  1  0  0  0  0
 26 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 78  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 30 57  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 73  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 53  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 36 54  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 49  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 50  1  0  0  0  0
 41 43  1  0  0  0  0
 41 49  1  0  0  0  0
 41 84  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 52  1  0  0  0  0
 44 48  1  0  0  0  0
 44 63  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 46 57  1  0  0  0  0
 47 48  1  0  0  0  0
 48 60  1  0  0  0  0
 48 62  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 56  1  0  0  0  0
 52 64  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 54 66  1  0  0  0  0
 55 56  1  0  0  0  0
 56 60  1  0  0  0  0
 56 65  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
>  <DSSTox_RID>
55066
>  <DSSTox_CID>
21042
>  <DSSTox_Generic_SID>
41042
>  <DSSTox_FileID>
749_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-3364
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3364
$$$$
 24 27  0  0  1  0  0  0  0  0999 V2000
    3.4767   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354   -1.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4767   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -3.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9354   -3.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7795   -3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146   -5.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -5.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899   -3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -5.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -5.0179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4767   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -2.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -4.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -4.3458    0.0000 H   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 12  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  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  6  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  0  0  0
  7 10  1  0  0  0  0
  8 16  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
M  END
>  <DSSTox_RID>
55067
>  <DSSTox_CID>
379
>  <DSSTox_Generic_SID>
20379
>  <DSSTox_FileID>
750_ARYEXP_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>
E-GEOD-3627
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3627
$$$$
  5  4  0  0  0  0  0  0  0  0999 V2000
    3.4567   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
>  <DSSTox_RID>
55068
>  <DSSTox_CID>
1628
>  <DSSTox_Generic_SID>
21628
>  <DSSTox_FileID>
751_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H4O2
>  <STRUCTURE_MolecularWeight>
72.0627
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Methyl glyoxal
>  <TestSubstance_CASRN>
78-98-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2-oxopropanal
>  <STRUCTURE_SMILES>
CC(C=O)=O
>  <STRUCTURE_Parent_SMILES>
CC(C=O)=O
>  <STRUCTURE_InChI>
InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3
>  <STRUCTURE_InChIKey>
AIJULSRZWUXGPQ-UHFFFAOYAZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-3837
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-3837
$$$$
 33 36  0  0  1  0  0  0  0  0999 V2000
    1.1483   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -5.2935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7528   -3.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6045   -3.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -7.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976   -3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976   -1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -5.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -7.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149   -7.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149   -9.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746   -9.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229   -9.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3229   -7.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746   -7.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -3.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -9.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -7.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746  -11.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  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 19  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
55069
>  <DSSTox_CID>
567
>  <DSSTox_Generic_SID>
29889
>  <DSSTox_FileID>
752_ARYEXP_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>
E-GEOD-4140
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4140
$$$$
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6008    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -3.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119   -5.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -5.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115   -5.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -3.3159    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 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
  4 11  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  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
55070
>  <DSSTox_CID>
1218
>  <DSSTox_Generic_SID>
21218
>  <DSSTox_FileID>
753_ARYEXP_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>
E-GEOD-4256;E-GEOD-4257;E-GEOD-4258;E-GEOD-4259;E-GEOD-4262;E-GEOD-7222;E-GEOD-7259
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4256;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4257;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4258;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4259;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4262;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7222;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7259
$$$$
 31 34  0  0  0  0  0  0  0  0999 V2000
    8.0626   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -5.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -5.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -4.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -6.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6817   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -8.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5339   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6817   -2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5339   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296   -4.6467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296   -1.9915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -5.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -8.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DSSTox_RID>
55071
>  <DSSTox_CID>
21034
>  <DSSTox_Generic_SID>
41034
>  <DSSTox_FileID>
754_ARYEXP_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>
E-GEOD-4342
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4342
$$$$
 33 34  0  0  1  0  0  0  0  0999 V2000
   12.6759   -9.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6759   -7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -7.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -5.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7686   -4.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -5.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4612   -4.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -4.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6759   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296   -5.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9833   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222   -3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -7.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -9.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -7.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  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
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <DSSTox_RID>
55072
>  <DSSTox_CID>
2786
>  <DSSTox_Generic_SID>
22786
>  <DSSTox_FileID>
755_ARYEXP_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>
E-GEOD-4418
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4418
$$$$
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.1513   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -3.9882    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6053   -5.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -3.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -4.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -3.9882    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 17  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
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55073
>  <DSSTox_CID>
2833
>  <DSSTox_Generic_SID>
22833
>  <DSSTox_FileID>
756_ARYEXP_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>
E-GEOD-4490
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4490
$$$$
 13 14  0  0  0  0  0  0  0  0999 V2000
    3.9869   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   -1.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DSSTox_RID>
55074
>  <DSSTox_CID>
20933
>  <DSSTox_Generic_SID>
40933
>  <DSSTox_FileID>
757_ARYEXP_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>
E-GEOD-4550;E-GEOD-5176;E-GEOD-8030
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4550;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5176;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8030
$$$$
  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1158    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3952    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55075
>  <DSSTox_CID>
1178
>  <DSSTox_Generic_SID>
21178
>  <DSSTox_FileID>
758_ARYEXP_v1a
>  <STRUCTURE_Formula>
ClK
>  <STRUCTURE_MolecularWeight>
74.5513
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium chloride (KCl)
>  <TestSubstance_CASRN>
7447-40-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
potassium chloride
>  <STRUCTURE_SMILES>
.[K+].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m
>  <STRUCTURE_InChIKey>
WCUXLLCKKVVCTQ-UHVCZDMOCF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4551
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4551
$$$$
 24 27  0  0  1  0  0  0  0  0999 V2000
    6.8913   -1.6671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8913   -2.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501   -4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.6462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6001   -2.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4501   -3.6462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3179   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -2.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -1.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6001   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1589   -3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -2.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -4.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -4.3238    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 13  1  0  0  0  0
  1 18  1  1  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  1  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  6  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
M  END
>  <DSSTox_RID>
55076
>  <DSSTox_CID>
21027
>  <DSSTox_Generic_SID>
41027
>  <DSSTox_FileID>
759_ARYEXP_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>
E-GEOD-4615
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4615
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3307    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55077
>  <DSSTox_CID>
4642
>  <DSSTox_Generic_SID>
24642
>  <DSSTox_FileID>
760_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H2BrClO2
>  <STRUCTURE_MolecularWeight>
173.3931
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
bromochloracetic acid (BCA)
>  <TestSubstance_CASRN>
5589-96-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
bromo(chloro)acetic acid
>  <STRUCTURE_SMILES>
O=C(C(Cl)Br)O
>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Br)O
>  <STRUCTURE_InChI>
InChI=1/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H
>  <STRUCTURE_InChIKey>
GEHJBWKLJVFKPS-JSWHHWTPCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4682
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4682
$$$$
  9  2  0  0  0  0  0  0  0  0999 V2000
    3.0636   -1.4338    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -2.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -3.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
55078
>  <DSSTox_CID>
21170
>  <DSSTox_Generic_SID>
41170
>  <DSSTox_FileID>
761_ARYEXP_v1a
>  <STRUCTURE_Formula>
H12Cl2NiO6
>  <STRUCTURE_MolecularWeight>
237.6911
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Nickel (II) chloride hexahydrate
>  <TestSubstance_CASRN>
7791-20-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dichloronickel hexahydrate
>  <STRUCTURE_SMILES>
Cl[Ni]Cl.O.O.O.O.O.O
>  <STRUCTURE_InChI>
InChI=1/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Ni.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;
>  <STRUCTURE_InChIKey>
LAIZPRYFQUWUBN-GPHKFXFTCI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4852;E-GEOD-6907;E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4852;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55079
>  <DSSTox_Generic_SID>
40858
>  <DSSTox_FileID>
762_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Gonadotrophin Releasing Hormone (GnRH)
>  <TestSubstance_CASRN>
9034-40-6
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4865
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55080
>  <DSSTox_Generic_SID>
40918
>  <DSSTox_FileID>
763_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Thrombopoietin
>  <TestSubstance_CASRN>
9014-42-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-4974
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-4974
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    4.6084   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <DSSTox_RID>
55081
>  <DSSTox_CID>
1431
>  <DSSTox_Generic_SID>
21431
>  <DSSTox_FileID>
764_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H6O2
>  <STRUCTURE_MolecularWeight>
86.0892
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Vinyl acetate
>  <TestSubstance_CASRN>
108-05-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
vinyl acetate
>  <STRUCTURE_SMILES>
CC(=O)OC=C
>  <STRUCTURE_Parent_SMILES>
CC(=O)OC=C
>  <STRUCTURE_InChI>
InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
>  <STRUCTURE_InChIKey>
XTXRWKRVRITETP-UHFFFAOYAB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-5019
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5019
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.9250    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.1473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <DSSTox_RID>
55082
>  <DSSTox_CID>
4149
>  <DSSTox_Generic_SID>
24149
>  <DSSTox_FileID>
765_ARYEXP_v1a
>  <STRUCTURE_Formula>
H2S
>  <STRUCTURE_MolecularWeight>
34.0809
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
hydrogen sulfide
>  <TestSubstance_CASRN>
2148878
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
hydrogen sulfide
>  <STRUCTURE_SMILES>
S
>  <STRUCTURE_InChI>
InChI=1/H2S/h1H2
>  <STRUCTURE_InChIKey>
RWSOTUBLDIXVET-UHFFFAOYAJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-5019
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5019
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.3184   -1.1585    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55083
>  <DSSTox_CID>
15102
>  <DSSTox_Generic_SID>
35102
>  <DSSTox_FileID>
766_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H10Sn
>  <STRUCTURE_MolecularWeight>
164.8215
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Trimethyltin (TMT)
>  <TestSubstance_CASRN>
1631-73-8
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
trimethylstannane
>  <STRUCTURE_SMILES>
C[SnH](C)C
>  <STRUCTURE_InChI>
InChI=1/3CH3.Sn.H/h3*1H3;;/rC3H10Sn/c1-4(2)3/h4H,1-3H3
>  <STRUCTURE_InChIKey>
UKHQRARQNZOXRL-CSBWYWJDAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5073
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5073
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    0.8593    0.0601    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0194    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.9397    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55084
>  <DSSTox_CID>
20681
>  <DSSTox_Generic_SID>
40681
>  <DSSTox_FileID>
767_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cl2Mn
>  <STRUCTURE_MolecularWeight>
125.844
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Manganese (II) chloride
>  <TestSubstance_CASRN>
2145076
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
manganese(2+) dichloride
>  <STRUCTURE_SMILES>
[Mn+2].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/2ClH.Mn/h2*1H;/q;;+2/p-2/f2Cl.Mn/h2*1h;/q2*-1;m
>  <STRUCTURE_InChIKey>
GLFNIEUTAYBVOC-OBJMFVKTCI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5079
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5079
$$$$
 34 38  0  0  1  0  0  0  0  0999 V2000
    7.6598   -5.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -7.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -7.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -8.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654  -11.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316  -11.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -9.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -8.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383  -12.2362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -5.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6641   -8.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -8.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -7.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -6.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -7.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -5.3227    0.0000 N   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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 34  1  6  0  0  0
 21 22  2  0  0  0  0
 21 25  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
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
55085
>  <DSSTox_CID>
21140
>  <DSSTox_Generic_SID>
41140
>  <DSSTox_FileID>
768_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5122;E-GEOD-8970
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5122;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8970
$$$$
  9 10  0  0  0  0  0  0  0  0999 V2000
    0.7831   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -2.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55086
>  <DSSTox_CID>
141
>  <DSSTox_Generic_SID>
20141
>  <DSSTox_FileID>
769_ARYEXP_v1a
>  <STRUCTURE_Formula>
C8H6O
>  <STRUCTURE_MolecularWeight>
118.1326
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2,3-Benzofuran
>  <TestSubstance_CASRN>
271-89-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1-benzofuran
>  <STRUCTURE_SMILES>
C1=COC2=C1C=CC=C2
>  <STRUCTURE_Parent_SMILES>
C1=COC2=C1C=CC=C2
>  <STRUCTURE_InChI>
InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
>  <STRUCTURE_InChIKey>
IANQTJSKSUMEQM-UHFFFAOYAU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5127;E-GEOD-5128;E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5128;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4267    3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8448    3.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    3.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    6.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    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
 14  1  1  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
>  <DSSTox_RID>
55087
>  <DSSTox_CID>
917
>  <DSSTox_Generic_SID>
20917
>  <DSSTox_FileID>
770_ARYEXP_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>
E-GEOD-5127;E-GEOD-5128;E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5128;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.9924   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -4.6070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9831   -2.3035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -2.3035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1547    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DSSTox_RID>
55088
>  <DSSTox_CID>
1105
>  <DSSTox_Generic_SID>
21105
>  <DSSTox_FileID>
771_ARYEXP_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>
E-GEOD-5127;E-GEOD-5128;E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5128;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 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
    3.4547   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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>
55089
>  <DSSTox_CID>
916
>  <DSSTox_Generic_SID>
20916
>  <DSSTox_FileID>
772_ARYEXP_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>
E-GEOD-5127;E-GEOD-5128;E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5127;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5128;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 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>
55090
>  <DSSTox_CID>
2310
>  <DSSTox_Generic_SID>
22310
>  <DSSTox_FileID>
773_ARYEXP_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>
E-GEOD-5200
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200
$$$$
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6823   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <DSSTox_RID>
55091
>  <DSSTox_CID>
1857
>  <DSSTox_Generic_SID>
33836
>  <DSSTox_FileID>
774_ARYEXP_v1a
>  <STRUCTURE_Formula>
C15H24O
>  <STRUCTURE_MolecularWeight>
220.3505
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
para-nonylphenol (PPT)
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-5200
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5200
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3307    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55092
>  <DSSTox_CID>
4965
>  <DSSTox_Generic_SID>
24965
>  <DSSTox_FileID>
775_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2HCl3O
>  <STRUCTURE_MolecularWeight>
147.3877
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
dichloroacetyl chloride
>  <TestSubstance_CASRN>
79-36-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetyl chloride
>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)Cl
>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H
>  <STRUCTURE_InChIKey>
FBCCMZVIWNDFMO-UHFFFAOYAA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5241
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5241
$$$$
 11 10  0  0  0  0  0  0  0  0999 V2000
    2.3343   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -3.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -1.9880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DSSTox_RID>
55093
>  <DSSTox_CID>
21011
>  <DSSTox_Generic_SID>
41011
>  <DSSTox_FileID>
776_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H2Cl4O3
>  <STRUCTURE_MolecularWeight>
239.8689
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dichloroacetic anhydride
>  <TestSubstance_CASRN>
4124-30-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dichloroacetic anhydride
>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)OC(C(Cl)Cl)=O
>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Cl)OC(C(Cl)Cl)=O
>  <STRUCTURE_InChI>
InChI=1/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H
>  <STRUCTURE_InChIKey>
RQHMQURGSQBBJY-UHFFFAOYAL
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5241
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5241
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.1511   -2.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.6741    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -0.6741    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -2.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55094
>  <DSSTox_CID>
3806
>  <DSSTox_Generic_SID>
23806
>  <DSSTox_FileID>
777_ARYEXP_v1a
>  <STRUCTURE_Formula>
O5V2
>  <STRUCTURE_MolecularWeight>
181.88
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Vanadium pentoxide
>  <TestSubstance_CASRN>
1314-62-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
Vanadium pentoxide
>  <STRUCTURE_SMILES>
O=[V](=O)O[V](=O)=O
>  <STRUCTURE_InChI>
InChI=1/5O.2V/rO5V2/c1-6(2)5-7(3)4
>  <STRUCTURE_InChIKey>
GNTDGMZSJNCJKK-HHIHJEONAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5339
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5339
$$$$
 67 75  0  0  1  0  0  0  0  0999 V2000
    8.2276   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.3045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2278   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -3.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -4.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -1.1618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4656   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   -2.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226   -1.8284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0270   -1.8284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0270   -3.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8653   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8653   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226   -3.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5608   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2840   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0649   -2.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2840   -3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461   -4.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0080   -0.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3981   -2.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0456   -3.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3788   -3.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3981   -4.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0454   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0456   -5.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3788   -5.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6553   -1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0456   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7315   -3.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0454   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0454   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3981   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7315   -5.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0649   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0456   -8.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3983   -8.2276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1982   -9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842   -8.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0367   -8.8752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0268  -10.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8462  -10.1893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9793  -11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6652  -11.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1886  -11.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937   -9.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8368   -8.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227   -9.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5511  -10.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9224   -7.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272  -11.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -7.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894  -10.2083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2847   -7.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -9.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -8.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3322  -11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -8.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  6  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 37  1  1  0  0  0
 30 31  1  0  0  0  0
 30 38  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 39  1  6  0  0  0
 32 34  1  0  0  0  0
 32 40  1  6  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  6  0  0  0
 36 41  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 55  1  6  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 49 56  1  0  0  0  0
 49 51  1  0  0  0  0
 49 59  1  1  0  0  0
 50 52  1  0  0  0  0
 50 54  1  6  0  0  0
 51 53  1  0  0  0  0
 51 58  1  0  0  0  0
 51 60  1  1  0  0  0
 52 53  1  0  0  0  0
 53 55  1  6  0  0  0
 57 56  1  1  0  0  0
 57 58  1  6  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 66  1  6  0  0  0
 63 65  1  0  0  0  0
 64 65  1  0  0  0  0
 65 67  1  6  0  0  0
M  END
>  <DSSTox_RID>
55095
>  <DSSTox_CID>
20974
>  <DSSTox_Generic_SID>
40974
>  <DSSTox_FileID>
778_ARYEXP_v1a
>  <STRUCTURE_Formula>
C47H71NO12
>  <STRUCTURE_MolecularWeight>
842.0661
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Azaspiracid-1
>  <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>
E-GEOD-5346;E-GEOD-8845
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5346;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8845
$$$$
  7  5  0  0  0  0  0  0  0  0999 V2000
    3.4545   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.9996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.1293    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55096
>  <DSSTox_CID>
17672
>  <DSSTox_Generic_SID>
41142
>  <DSSTox_FileID>
779_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7NaO2
>  <STRUCTURE_MolecularWeight>
110.0869
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
representative component in mixture
>  <TestSubstance_ChemicalName>
TPA/BA (sodium butyrate)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
mixture of Tetradecanoyl phorbol acetate (TPA) [16561-29-8] and sodium butyrate (BA) [156-54-7]; structure shown sodium butyrate
>  <STRUCTURE_ChemicalName_IUPAC>
sodium butyrate
>  <STRUCTURE_SMILES>
O=C(CCC)[O-].[Na+]
>  <STRUCTURE_Parent_SMILES>
O=C(CCC)O
>  <STRUCTURE_InChI>
InChI=1/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/fC4H7O2.Na/q-1;m
>  <STRUCTURE_InChIKey>
MFBOGIVSZKQAPD-LEABBCRSCN
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5450
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5450
$$$$
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4629   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -3.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -3.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -1.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -5.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -7.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -7.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -7.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  8  2  0  0  0  0
  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>
55097
>  <DSSTox_CID>
21032
>  <DSSTox_Generic_SID>
41032
>  <DSSTox_FileID>
780_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5450
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5450
$$$$
 35 40  0  0  1  0  0  0  0  0999 V2000
    3.4769   -6.0767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4769   -7.4132    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3179   -5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -8.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -6.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -5.4085    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8052   -6.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358   -8.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358   -4.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -5.4085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9642   -4.0720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1232   -6.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2821   -5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2821   -4.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -9.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -9.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -6.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -8.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232  -10.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052  -10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4411   -6.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  1  0  0  0
 14 17  1  0  0  0  0
 14 35  1  6  0  0  0
 15 16  1  0  0  0  0
 15 29  1  1  0  0  0
 16 18  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  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 23  1  0  0  0  0
 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>
55098
>  <DSSTox_CID>
21033
>  <DSSTox_Generic_SID>
41033
>  <DSSTox_FileID>
781_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-5508
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5508
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  4  0  0  0  0  0  0  0  0  0  0  0
M  ISO  1   1 137
M  END
>  <DSSTox_RID>
55099
>  <DSSTox_CID>
20985
>  <DSSTox_Generic_SID>
40985
>  <DSSTox_FileID>
782_ARYEXP_v1a
>  <STRUCTURE_Formula>
137Cs
>  <STRUCTURE_MolecularWeight>
136.9071
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Caesium-137
>  <TestSubstance_CASRN>
10045-97-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
(137Cs)caesium
>  <STRUCTURE_SMILES>
[137Cs]
>  <STRUCTURE_InChI>
InChI=1/Cs.H/i1+4;/rCsH/h1H/i1+4
>  <STRUCTURE_InChIKey>
DZAHJQXPLPNTCE-XOJRQQRKEB
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5522
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5522
$$$$
 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>
55100
>  <DSSTox_CID>
1106
>  <DSSTox_Generic_SID>
21106
>  <DSSTox_FileID>
783_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5604
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5604
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55101
>  <DSSTox_Generic_SID>
40861
>  <DSSTox_FileID>
784_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Hairpin Protein Z (HrpZ)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5615;E-GEOD-5616
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5615;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5616
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55102
>  <DSSTox_Generic_SID>
40886
>  <DSSTox_FileID>
785_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Necrosis-inducing Phytophthors Protein 1 (NPP1) oomycete
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5615;E-GEOD-5616
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5615;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5616
$$$$
 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
    6.9329   -3.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7670   -3.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6279   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4799   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975   -3.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975   -1.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6279   -5.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -5.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688   -2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -2.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -4.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -3.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
 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>
55103
>  <DSSTox_CID>
20938
>  <DSSTox_Generic_SID>
40938
>  <DSSTox_FileID>
786_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5665
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5665
$$$$
 30 33  0  0  0  0  0  0  0  0999 V2000
    2.3058   -1.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.9908    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
    0.0000   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -7.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -7.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -7.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -7.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -8.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -5.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -6.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -7.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634   -6.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -8.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634   -7.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -8.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -9.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   -7.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  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
 27 29  2  0  0  0  0
M  END
>  <DSSTox_RID>
55104
>  <DSSTox_CID>
20962
>  <DSSTox_Generic_SID>
40962
>  <DSSTox_FileID>
787_ARYEXP_v1a
>  <STRUCTURE_Formula>
C28H24O2
>  <STRUCTURE_MolecularWeight>
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>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-5679
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5679
$$$$
 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3048   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -5.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -5.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -5.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -3.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2067   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640   -1.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -7.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -7.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  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 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
55105
>  <DSSTox_CID>
20758
>  <DSSTox_Generic_SID>
40758
>  <DSSTox_FileID>
788_ARYEXP_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>
E-GEOD-5679
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5679
$$$$
 37 40  0  0  1  0  0  0  0  0999 V2000
    3.3927   -5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5326   -5.2248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6590   -5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7854   -5.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7854   -3.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9253   -3.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0517   -3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0517   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -7.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2663   -7.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -7.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5326   -7.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -7.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -1.9542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0517   -1.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0517    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -9.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1917   -1.9542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1917   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3045   -1.3028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4444   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5708   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -8.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -6.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -6.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -4.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253   -4.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  1  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  6  0  0  0
  3 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  1  0  0  0
  4  5  1  0  0  0  0
  4 34  1  6  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  6  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 22  1  1  0  0  0
 26 28  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
55106
>  <DSSTox_CID>
21146
>  <DSSTox_Generic_SID>
41146
>  <DSSTox_FileID>
789_ARYEXP_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>
E-GEOD-5696
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5696
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55107
>  <DSSTox_Generic_SID>
40884
>  <DSSTox_FileID>
790_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
mycotoxin
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5734
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5734
$$$$
 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>
55108
>  <DSSTox_CID>
12143
>  <DSSTox_Generic_SID>
32179
>  <DSSTox_FileID>
791_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-5789
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5789
$$$$
 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>
55109
>  <DSSTox_CID>
12180
>  <DSSTox_Generic_SID>
32180
>  <DSSTox_FileID>
792_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-5789
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5789
$$$$
 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
    7.8422   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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>
55110
>  <DSSTox_CID>
10066
>  <DSSTox_Generic_SID>
30066
>  <DSSTox_FileID>
793_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-5789
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5789
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55111
>  <DSSTox_Generic_SID>
40830
>  <DSSTox_FileID>
794_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cetuximab
>  <TestSubstance_CASRN>
205923-56-4
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-5851
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-5851
$$$$
  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.6692    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -1.3293    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -2.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55112
>  <DSSTox_CID>
17207
>  <DSSTox_Generic_SID>
37207
>  <DSSTox_FileID>
795_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2HCl2NaO2
>  <STRUCTURE_MolecularWeight>
150.9239
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
salt Na
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Dichloroacetate (DCA)
>  <TestSubstance_CASRN>
2156-56-1
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [79-43-6]
>  <STRUCTURE_ChemicalName_IUPAC>
sodium dichloroacetate
>  <STRUCTURE_SMILES>
O=C(C(Cl)Cl)[O-].[Na+]
>  <STRUCTURE_Parent_SMILES>
O=C(C(Cl)Cl)O
>  <STRUCTURE_InChI>
InChI=1/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/fC2HCl2O2.Na/q-1;m
>  <STRUCTURE_InChIKey>
LUPNKHXLFSSUGS-YILVARLBCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6014
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6014
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55113
>  <DSSTox_Generic_SID>
40916
>  <DSSTox_FileID>
796_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Soy Protein Isolate (SPI)
>  <TestSubstance_CASRN>
9010-10-0
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6102;E-GEOD-6879
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6102;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6879
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55114
>  <DSSTox_Generic_SID>
40928
>  <DSSTox_FileID>
797_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Whey Protein hydrolysate (WPH)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6102
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6102
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    3.1476   -3.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -3.1476    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55115
>  <DSSTox_CID>
164
>  <DSSTox_Generic_SID>
20164
>  <DSSTox_FileID>
798_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H10Br2O2
>  <STRUCTURE_MolecularWeight>
261.9397
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2,2-Bis(bromomethyl)-1,3-propanediol
>  <TestSubstance_CASRN>
3296-90-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
2,2-bis(bromomethyl)propane-1,3-diol
>  <STRUCTURE_SMILES>
OCC(CO)(CBr)CBr
>  <STRUCTURE_Parent_SMILES>
OCC(CO)(CBr)CBr
>  <STRUCTURE_InChI>
InChI=1/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2
>  <STRUCTURE_InChIKey>
CHUGKEQJSLOLHL-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -4.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -4.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55116
>  <DSSTox_CID>
885
>  <DSSTox_Generic_SID>
20885
>  <DSSTox_FileID>
799_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7NO2
>  <STRUCTURE_MolecularWeight>
101.1039
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
N-Methylolacrylamide
>  <TestSubstance_CASRN>
924-42-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
N-(hydroxymethyl)acrylamide
>  <STRUCTURE_SMILES>
O=C(NCO)C=C
>  <STRUCTURE_Parent_SMILES>
O=C(NCO)C=C
>  <STRUCTURE_InChI>
InChI=1/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)/f/h5H
>  <STRUCTURE_InChIKey>
CNCOEDDPFOAUMB-JSWHHWTPCO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.6638    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55117
>  <DSSTox_CID>
415
>  <DSSTox_Generic_SID>
20415
>  <DSSTox_FileID>
800_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2H4Br2
>  <STRUCTURE_MolecularWeight>
187.8612
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1,2,Dibromoethane
>  <TestSubstance_CASRN>
106-93-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
1,2-dibromoethane
>  <STRUCTURE_SMILES>
BrCCBr
>  <STRUCTURE_Parent_SMILES>
BrCCBr
>  <STRUCTURE_InChI>
InChI=1/C2H4Br2/c3-1-2-4/h1-2H2
>  <STRUCTURE_InChIKey>
PAAZPARNPHGIKF-UHFFFAOYAZ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 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>
55118
>  <DSSTox_CID>
348
>  <DSSTox_Generic_SID>
20348
>  <DSSTox_FileID>
801_ARYEXP_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>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 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>
55119
>  <DSSTox_CID>
963
>  <DSSTox_Generic_SID>
20963
>  <DSSTox_FileID>
802_ARYEXP_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>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55120
>  <DSSTox_CID>
308
>  <DSSTox_Generic_SID>
20308
>  <DSSTox_FileID>
803_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H7Cl2N
>  <STRUCTURE_MolecularWeight>
164.0325
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
complex HCl
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
2-Chloromethylpyridine hydrochloride
>  <TestSubstance_CASRN>
6959-47-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [4377-33-7]
>  <STRUCTURE_ChemicalName_IUPAC>
2-(chloromethyl)pyridine hydrochloride
>  <STRUCTURE_SMILES>
ClCC1=NC=CC=C1.Cl
>  <STRUCTURE_Parent_SMILES>
ClCC1=NC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H
>  <STRUCTURE_InChIKey>
JPMRGPPMXHGKRO-UHFFFAOYAD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8313   -4.1140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.4571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -3.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -5.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -4.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55121
>  <DSSTox_CID>
407
>  <DSSTox_Generic_SID>
20407
>  <DSSTox_FileID>
804_ARYEXP_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>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.3016   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -3.3167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7578   -3.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -5.3161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -5.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -6.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -5.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -5.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55122
>  <DSSTox_CID>
791
>  <DSSTox_Generic_SID>
20791
>  <DSSTox_FileID>
805_ARYEXP_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>
E-GEOD-6116
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6116
$$$$
 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
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55123
>  <DSSTox_CID>
21108
>  <DSSTox_Generic_SID>
41108
>  <DSSTox_FileID>
806_ARYEXP_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>
E-GEOD-6185
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6185
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55124
>  <DSSTox_Generic_SID>
40808
>  <DSSTox_FileID>
807_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
adrenocorticotropic hormone (ACTH)
>  <TestSubstance_CASRN>
9002-60-2
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6216
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6216
$$$$
 26 28  0  0  0  0  0  0  0  0999 V2000
   12.7007   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5050   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7007   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5050   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0275   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0275   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -2.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1586   -3.8134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0308   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -5.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  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
 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  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DSSTox_RID>
55125
>  <DSSTox_CID>
14150
>  <DSSTox_Generic_SID>
34150
>  <DSSTox_FileID>
808_ARYEXP_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>
E-GEOD-6467;E-GEOD-6511;E-GEOD-6512
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6467;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6511;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6512
$$$$
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3013   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.8397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -3.1513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -4.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -3.9910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0649   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -2.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -3.9910    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 22  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
55126
>  <DSSTox_CID>
3067
>  <DSSTox_Generic_SID>
23067
>  <DSSTox_FileID>
809_ARYEXP_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>
E-GEOD-6476
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6476
$$$$
 35 39  0  0  1  0  0  0  0  0999 V2000
    5.7795   -5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833   -4.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6209   -5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -5.9926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7795   -4.0084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0833   -5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6209   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -3.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -3.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4757   -8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6801   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -3.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -3.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -8.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547   -2.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833   -2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3169   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -4.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833   -6.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -2.6634    0.0000 H   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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  1  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  5 35  1  6  0  0  0
  6 14  1  0  0  0  0
  6 34  1  6  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  9 11  1  6  0  0  0
  9 28  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  3  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 27  1  0  0  0  0
 18 26  2  0  0  0  0
 19 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <DSSTox_RID>
55127
>  <DSSTox_CID>
3322
>  <DSSTox_Generic_SID>
23322
>  <DSSTox_FileID>
810_ARYEXP_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>
E-GEOD-6509
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6509
$$$$
 33 36  0  0  0  0  0  0  0  0999 V2000
    3.9964   -4.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -2.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -4.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.1488    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
    4.6598   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -6.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -8.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -6.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9668   -5.6144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2418   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061   -4.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4553   -3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5394   -4.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7529   -4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8207   -4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0342   -4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1799   -2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0958   -2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8144   -1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   -6.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -2.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -9.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  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  7  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
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DSSTox_RID>
55128
>  <DSSTox_CID>
20979
>  <DSSTox_Generic_SID>
40979
>  <DSSTox_FileID>
811_ARYEXP_v1a
>  <STRUCTURE_Formula>
C22H26ClN7O2S
>  <STRUCTURE_MolecularWeight>
488.0055
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
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>
E-GEOD-6569
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6569
$$$$
 30 32  0  0  1  0  0  0  0  0999 V2000
    5.7467   -7.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -6.6629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6120   -5.9966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2239   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -5.9966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2239   -1.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -7.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -4.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -6.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -6.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0683   -2.6652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4564   -2.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -0.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4107   -0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -7.9955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9231   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -4.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0683   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -8.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -5.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  1  0  0  0
  3  8  1  6  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7 20  1  0  0  0  0
  9 13  1  1  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  1  0  0  0
 16 23  1  6  0  0  0
 16 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  1  0  0  0
 20 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <DSSTox_RID>
55129
>  <DSSTox_CID>
784
>  <DSSTox_Generic_SID>
20784
>  <DSSTox_FileID>
812_ARYEXP_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>
E-GEOD-6652
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6652
$$$$
 38 42  0  0  1  0  0  0  0  0999 V2000
    6.9568   -2.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -2.6934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6559   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -6.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2728   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568   -4.6694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1223   -8.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4503   -7.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   -9.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -7.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -4.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9568   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8350   -8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5330   -6.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5330   -9.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395   -9.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983   -4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5346   -9.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -3.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952   -6.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -5.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  6  0  0  0
  3  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 23  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  6  0  0  0
  8 20  1  0  0  0  0
  8 37  1  1  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  6  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 21  1  0  0  0  0
 13 26  1  0  0  0  0
 13 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 30  1  6  0  0  0
 22 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 31  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <DSSTox_RID>
55130
>  <DSSTox_CID>
2980
>  <DSSTox_Generic_SID>
22980
>  <DSSTox_FileID>
813_ARYEXP_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>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-6728
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6728
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55131
>  <DSSTox_Generic_SID>
30857
>  <DSSTox_FileID>
814_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cimicfuga racemosa (black cohosh)
>  <TestSubstance_CASRN>
84776-26-1
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
extract of Cimicfuga racemosa (black cohosh) containing triterpenoid saponins
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6800
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6800
$$$$
 16 17  0  0  0  0  0  0  0  0999 V2000
    3.4505   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -5.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -5.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -1.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DSSTox_RID>
55132
>  <DSSTox_CID>
20935
>  <DSSTox_Generic_SID>
40935
>  <DSSTox_FileID>
815_ARYEXP_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>
E-GEOD-6907
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907
$$$$
  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <DSSTox_RID>
55133
>  <DSSTox_CID>
1124
>  <DSSTox_Generic_SID>
21124
>  <DSSTox_FileID>
816_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H6O
>  <STRUCTURE_MolecularWeight>
94.1112
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Phenol
>  <TestSubstance_CASRN>
108-95-2
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
phenol
>  <STRUCTURE_SMILES>
OC1=CC=CC=C1
>  <STRUCTURE_Parent_SMILES>
OC1=CC=CC=C1
>  <STRUCTURE_InChI>
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
>  <STRUCTURE_InChIKey>
ISWSIDIOOBJBQZ-UHFFFAOYAI
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6907
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907
$$$$
 10 12  0  0  0  0  0  0  0  0999 V2000
    1.7872   -1.2465    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -2.4283    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -3.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4283    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55134
>  <DSSTox_CID>
103
>  <DSSTox_Generic_SID>
20103
>  <DSSTox_FileID>
817_ARYEXP_v1a
>  <STRUCTURE_Formula>
As4O6
>  <STRUCTURE_MolecularWeight>
395.6828
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Arsenic (III) oxide
>  <TestSubstance_CASRN>
1327-53-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
tricyclo[3.3.1.1~3,7~]tetraarsoxane
>  <STRUCTURE_SMILES>
[As]21O[As]3O[As](O1)O[As](O2)O3
>  <STRUCTURE_InChI>
InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3
>  <STRUCTURE_InChIKey>
KTTMEOWBIWLMSE-UHFFFAOYAT
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6907;E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
 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>
55135
>  <DSSTox_CID>
96
>  <DSSTox_Generic_SID>
39240
>  <DSSTox_FileID>
818_ARYEXP_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>
E-GEOD-6907
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907
$$$$
  3  0  0  0  0  0  0  0  0  0999 V2000
    0.8894    0.0000    0.0000 Hg  0  2  0  0  0  0  0  0  0  0  0  0
    1.9087    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0477    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55136
>  <DSSTox_CID>
811
>  <DSSTox_Generic_SID>
20811
>  <DSSTox_FileID>
819_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cl2Hg
>  <STRUCTURE_MolecularWeight>
271.496
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Mercuric chloride
>  <TestSubstance_CASRN>
7487-94-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
mercury(2+) dichloride
>  <STRUCTURE_SMILES>
[Hg+2].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2/f2Cl.Hg/h2*1h;/q2*-1;m
>  <STRUCTURE_InChIKey>
LWJROJCJINYWOX-ZZJRNXLTCY
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6907
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907
$$$$
 11  8  0  0  0  0  0  0  0  0999 V2000
    1.3860   -1.8173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5334   -1.1473    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -1.1473    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   -2.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -0.1078    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5005    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <DSSTox_RID>
55137
>  <DSSTox_CID>
5948
>  <DSSTox_Generic_SID>
25948
>  <DSSTox_FileID>
820_ARYEXP_v1a
>  <STRUCTURE_Formula>
Cr2K2O7
>  <STRUCTURE_MolecularWeight>
294.1846
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Potassium dichromate
>  <TestSubstance_CASRN>
7778-50-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
Potassium dichromate
>  <STRUCTURE_SMILES>
[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O.[K+].[K+]
>  <STRUCTURE_InChI>
InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1/rCr2O7.2K/c3-1(4,5)9-2(6,7)8;;/q-2;2*+1
>  <STRUCTURE_InChIKey>
KMUONIBRACKNSN-VWCXDHSPAP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6907
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6907
$$$$
 11 11  0  0  0  0  0  0  0  0999 V2000
    5.7578   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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>
55138
>  <DSSTox_CID>
1120
>  <DSSTox_Generic_SID>
21120
>  <DSSTox_FileID>
821_ARYEXP_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>
130638
>  <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>
E-GEOD-6917
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6917
$$$$
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.4543   -7.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -9.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -7.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -9.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -5.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283   -6.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995   -4.6618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5746   -5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7974   -6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860   -3.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4852   -3.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3870   -2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6862   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5727   -2.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8719   -2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1600   -0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2846   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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>
55139
>  <DSSTox_CID>
21134
>  <DSSTox_Generic_SID>
41134
>  <DSSTox_FileID>
822_ARYEXP_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>
E-GEOD-6929
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6929
$$$$
 35 38  0  0  0  0  0  0  0  0999 V2000
   12.6723   -0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723   -1.9745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   -0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9395   -0.2358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7352   -1.3262    0.0000 Zn  0  6  0  0  0  0  0  0  0  0  0  0
   13.9395   -2.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0969   -0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0969   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9475   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7982   -0.6484    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7982   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5309   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5309   -2.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -1.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -2.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956   -0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6943   -0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0224   -0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3211   -0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <DSSTox_RID>
55140
>  <DSSTox_CID>
20894
>  <DSSTox_Generic_SID>
40894
>  <DSSTox_FileID>
823_ARYEXP_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>
E-GEOD-6960;E-GEOD-6962
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6960;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6962
$$$$
  9  6  0  0  0  0  0  0  0  0999 V2000
    1.1674   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.1459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -0.9340    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    8.5807   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55141
>  <DSSTox_CID>
18770
>  <DSSTox_Generic_SID>
38770
>  <DSSTox_FileID>
824_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H6O4Zn
>  <STRUCTURE_MolecularWeight>
183.497
>  <STRUCTURE_ChemicalType>
organometallic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Zinc acetate (ZnOAc2)
>  <TestSubstance_CASRN>
557-34-6
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
parent [64-19-7]
>  <STRUCTURE_ChemicalName_IUPAC>
zinc diacetate
>  <STRUCTURE_SMILES>
O=C(C)[O-].O=C(C)[O-].[Zn+2]
>  <STRUCTURE_Parent_SMILES>
O=C(C)O
>  <STRUCTURE_InChI>
InChI=1/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Zn/q2*-1;m
>  <STRUCTURE_InChIKey>
DJWUNCQRNNEAKC-QYGFRBSQCE
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-6960
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6960
$$$$
 41 44  0  0  0  0  0  0  0  0999 V2000
   16.1778   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1778   -2.0040    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8459   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8459   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166   -0.2551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2182   -1.3117    0.0000 Zn  0  6  0  0  0  0  0  0  0  0  0  0
   17.4166   -2.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5906   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5906   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4246   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587   -0.6559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.2587   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198   -2.4048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7163   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8861   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1816   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3476    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5135   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6795    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8090   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1410   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4365   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DSSTox_RID>
55142
>  <DSSTox_CID>
20896
>  <DSSTox_Generic_SID>
40896
>  <DSSTox_FileID>
825_ARYEXP_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>
E-GEOD-6962
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-6962
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55143
>  <DSSTox_Generic_SID>
40921
>  <DSSTox_FileID>
826_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Transforming Growth Factor-beta2 (TGF- beta2)
>  <TestSubstance_CASRN>
157238-32-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7144
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7144
$$$$
 21 23  0  0  0  0  0  0  0  0999 V2000
    3.4554   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -5.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -7.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -5.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 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>
55144
>  <DSSTox_CID>
20949
>  <DSSTox_Generic_SID>
40949
>  <DSSTox_FileID>
827_ARYEXP_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>
E-GEOD-7194
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7194
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55145
>  <DSSTox_Generic_SID>
40924
>  <DSSTox_FileID>
828_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
vascular endothelial growth factor receptor 2 (VEGFR-2)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7209
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7209
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    4.6084   -1.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55146
>  <DSSTox_CID>
1427
>  <DSSTox_Generic_SID>
21427
>  <DSSTox_FileID>
829_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H7NO2
>  <STRUCTURE_MolecularWeight>
89.0932
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Urethane
>  <TestSubstance_CASRN>
51-79-6
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
ethyl carbamate
>  <STRUCTURE_SMILES>
NC(=O)OCC
>  <STRUCTURE_Parent_SMILES>
NC(=O)OCC
>  <STRUCTURE_InChI>
InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2
>  <STRUCTURE_InChIKey>
JOYRKODLDBILNP-LGEMBHMGCP
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7244;E-GEOD-7258;E-GEOD-7269
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7244;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7258;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7269
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    2.3136   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0036    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6272   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55147
>  <DSSTox_CID>
20955
>  <DSSTox_Generic_SID>
40955
>  <DSSTox_FileID>
830_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H5O3
>  <STRUCTURE_MolecularWeight>
101.0812
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
acetoacetate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
3-oxobutanoate
>  <STRUCTURE_SMILES>
O=C([O-])CC(C)=O
>  <STRUCTURE_Parent_SMILES>
O=C([O-])CC(C)=O
>  <STRUCTURE_InChI>
InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1
>  <STRUCTURE_InChIKey>
WDJHALXBUFZDSR-TZWAVNMPCM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7323
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7323
$$$$
  7  6  0  0  0  0  0  0  0  0999 V2000
    3.4555   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -1.9950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -1.3315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55148
>  <DSSTox_CID>
20976
>  <DSSTox_Generic_SID>
40976
>  <DSSTox_FileID>
831_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H7O3
>  <STRUCTURE_MolecularWeight>
103.0971
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
beta-hydroxybutyrate
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
anion
>  <STRUCTURE_ChemicalName_IUPAC>
3-hydroxybutanoate
>  <STRUCTURE_SMILES>
O=C(CC(O)C)[O-]
>  <STRUCTURE_Parent_SMILES>
O=C(CC(O)C)[O-]
>  <STRUCTURE_InChI>
InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1
>  <STRUCTURE_InChIKey>
WHBMMWSBFZVSSR-PEBFBRNQCU
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7323
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7323
$$$$
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55149
>  <DSSTox_CID>
20273
>  <DSSTox_Generic_SID>
40273
>  <DSSTox_FileID>
832_ARYEXP_v1a
>  <STRUCTURE_Formula>
Al
>  <STRUCTURE_MolecularWeight>
26.9815
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Aluminum
>  <TestSubstance_CASRN>
7429-90-5
>  <TestSubstance_Description>
unspecified or multiple forms
>  <STRUCTURE_ChemicalName_IUPAC>
aluminum
>  <STRUCTURE_SMILES>
[Al]
>  <STRUCTURE_InChI>
InChI=1/Al.3H/rAlH3/h1H3
>  <STRUCTURE_InChIKey>
AZDRQVAHHNSJOQ-FSBNLZEDAV
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7334
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7334
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55150
>  <DSSTox_Generic_SID>
40853
>  <DSSTox_FileID>
833_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
fractalkine (CX3CL1)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7397
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7397
$$$$
  3  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6650   -1.3300    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <DSSTox_RID>
55151
>  <DSSTox_CID>
1276
>  <DSSTox_Generic_SID>
21276
>  <DSSTox_FileID>
834_ARYEXP_v1a
>  <STRUCTURE_Formula>
ClNaO
>  <STRUCTURE_MolecularWeight>
74.4422
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium hypochlorite
>  <TestSubstance_CASRN>
7681-52-9
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium hypochlorite
>  <STRUCTURE_SMILES>
Cl[O-].[Na+]
>  <STRUCTURE_InChI>
InChI=1/ClO.Na/c1-2;/q-1;+1
>  <STRUCTURE_InChIKey>
SUKJFIGYRHOWBL-UHFFFAOYAD
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7402
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7402
$$$$
  3  2  0  0  0  0  0  0  0  0999 V2000
    2.6600    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <DSSTox_RID>
55152
>  <DSSTox_CID>
1352
>  <DSSTox_Generic_SID>
21352
>  <DSSTox_FileID>
835_ARYEXP_v1a
>  <STRUCTURE_Formula>
O2Ti
>  <STRUCTURE_MolecularWeight>
79.8658
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
titanium dioxide
>  <TestSubstance_CASRN>
13463-67-7
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
dioxotitanium
>  <STRUCTURE_SMILES>
O=[Ti]=O
>  <STRUCTURE_InChI>
InChI=1/2O.Ti/rO2Ti/c1-3-2
>  <STRUCTURE_InChIKey>
GWEVSGVZZGPLCZ-TYTSCOISAW
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7475
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7475
$$$$
  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0019   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DSSTox_RID>
55153
>  <DSSTox_CID>
20930
>  <DSSTox_Generic_SID>
40930
>  <DSSTox_FileID>
836_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H6O3
>  <STRUCTURE_MolecularWeight>
126.11
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
1,2,4-benzenetriol
>  <TestSubstance_CASRN>
533-73-3
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
benzene-1,2,4-triol
>  <STRUCTURE_SMILES>
OC1=CC=C(O)C=C1O
>  <STRUCTURE_Parent_SMILES>
OC1=CC=C(O)C=C1O
>  <STRUCTURE_InChI>
InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
>  <STRUCTURE_InChIKey>
GGNQRNBDZQJCCN-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-7664
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7664
$$$$
 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>
55154
>  <DSSTox_CID>
2678
>  <DSSTox_Generic_SID>
22678
>  <DSSTox_FileID>
837_ARYEXP_v1a
>  <STRUCTURE_Formula>
C18H14F4N2O4S
>  <STRUCTURE_MolecularWeight>
430.3734
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Bicalutamide
>  <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>
Treatment
>  <Experiment_Accession>
E-GEOD-7708
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7708
$$$$
 99107  0  0  1  0  0  0  0  0999 V2000
    2.2912  -18.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912  -19.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627  -17.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627  -20.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -18.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -19.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627  -16.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912  -15.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -15.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540  -20.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540  -21.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167  -19.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167  -22.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794  -21.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079  -22.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706  -21.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334  -22.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706  -20.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961  -21.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5246  -22.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873  -21.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8500  -22.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8500  -23.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0127  -21.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1495  -20.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2097  -22.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4490  -20.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0988  -21.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832  -23.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9962  -18.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2957  -18.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0823  -19.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429  -17.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1931  -16.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1424  -17.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0823  -15.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2792  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1341  -18.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8087  -14.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8004  -13.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4926  -11.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0657  -13.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7839  -12.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8865  -14.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0834  -12.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1176  -14.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5103  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1093  -12.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3404  -12.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5456  -13.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4005  -11.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3321  -10.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7001  -12.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5975   -9.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4182  -10.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1446  -13.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9394   -8.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   -8.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6151   -6.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1623   -9.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8804   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2566   -5.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5561   -5.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8981   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1976   -3.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6918   -6.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9748   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6752   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2141   -1.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0597   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0172   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3769   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7602   -1.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9052   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3840   -3.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6057   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6482   -3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9902   -1.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4513   -2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6907   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2544   -3.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1600   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1600   -1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9973   -3.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7921   -4.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8004   -2.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4926   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8771   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5268   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9113   -5.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6118   -6.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8594   -4.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0304   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460   -8.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7226   -9.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5257   -8.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392   -6.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 55  2  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 61  1  0  0  0  0
 59 66  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  1  0  0  0  0
 70 71  2  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 77 79  1  0  0  0  0
 78 80  1  0  0  0  0
 78 81  1  0  0  0  0
 79 80  2  0  0  0  0
 79 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  1  0  0  0  0
 86 88  1  0  0  0  0
 87 89  1  0  0  0  0
 87 90  1  0  0  0  0
 88 89  2  0  0  0  0
 88 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 95 97  1  0  0  0  0
 96 98  1  0  0  0  0
 96 99  1  0  0  0  0
 97 98  2  0  0  0  0
M  END
>  <DSSTox_RID>
55155
>  <DSSTox_CID>
21098
>  <DSSTox_Generic_SID>
41098
>  <DSSTox_FileID>
838_ARYEXP_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>
E-GEOD-7708
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7708
$$$$
 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
    3.3988   -4.5805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -4.6004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    3.3988   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -4.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -6.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -5.9413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1352   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -5.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    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
    0.0664   -6.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -4.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3192    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
  1 12  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  1  0  0  0
  4 15  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  6  0  0  0
  5 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  8 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DSSTox_RID>
55156
>  <DSSTox_CID>
3336
>  <DSSTox_Generic_SID>
23336
>  <DSSTox_FileID>
839_ARYEXP_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>
E-GEOD-7762
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7762
$$$$
121122  0  0  1  0  0  0  0  0999 V2000
   13.8161  -15.3017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6648  -15.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8161  -13.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -15.3017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6648  -13.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5135  -13.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6648  -17.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -13.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648  -11.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8161  -11.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4215  -17.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5729  -17.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2702  -17.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729  -15.9703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2702  -15.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4215  -15.3017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4215  -19.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -17.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -15.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4215  -13.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1188  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9675  -15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8161  -17.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -17.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -17.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729  -13.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -17.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -19.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3621  -19.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594  -19.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594  -21.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -21.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -21.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8161  -19.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9675  -17.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9675  -19.9443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1188  -19.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -21.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989  -22.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8988  -22.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1532  -23.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2702  -19.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2702  -21.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4215  -21.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0074  -24.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5617  -25.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -11.9591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992  -11.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622  -11.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -10.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -23.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567  -23.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567  -25.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054  -25.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054  -27.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540  -27.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540  -29.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027  -29.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027  -31.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -31.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -33.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -33.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -21.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -21.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -23.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648  -23.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648  -25.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -25.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5135  -27.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -27.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621  -29.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108  -29.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4160  -26.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703  -28.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8245  -29.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3788  -30.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2330  -31.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7874  -32.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6416  -33.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959  -34.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0501  -35.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6044  -37.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729  -21.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -21.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -23.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756  -23.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756  -25.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0269  -25.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782  -25.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729  -11.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -13.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242  -11.3278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7242   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756   -9.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0269   -7.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0269   -5.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3296   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3296   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4809   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756  -11.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0269  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756  -17.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782  -15.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3296  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4809  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6323  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7836  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9350  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0863  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2748  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782  -17.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3890  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5404  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7288  -15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8802  -15.3017    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 23  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  6  9  1  1  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 15  1  0  0  0  0
 13 19  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 21  1  6  0  0  0
 20106  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 91  1  0  0  0  0
 27 92  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 52  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 84  1  0  0  0  0
 46 47  1  0  0  0  0
 47 74  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93105  1  1  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
106107  1  0  0  0  0
106108  2  0  0  0  0
107109  1  0  0  0  0
109110  1  0  0  0  0
109117  1  1  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
116118  1  0  0  0  0
118119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
M  END
>  <DSSTox_RID>
55157
>  <DSSTox_CID>
20883
>  <DSSTox_Generic_SID>
40883
>  <DSSTox_FileID>
840_ARYEXP_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>
E-GEOD-7768
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7768
$$$$
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3029   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -5.3635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -3.3696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9785   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -5.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8658   -4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -5.6327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917   -4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693   -5.4233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301   -3.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -3.2699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608   -1.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DSSTox_RID>
55158
>  <DSSTox_CID>
20849
>  <DSSTox_Generic_SID>
40849
>  <DSSTox_FileID>
841_ARYEXP_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>
E-GEOD-7806
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7806
$$$$
 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4773   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.6658   -6.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7828   -2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 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>
55159
>  <DSSTox_CID>
20891
>  <DSSTox_Generic_SID>
40891
>  <DSSTox_FileID>
842_ARYEXP_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>
E-GEOD-7806
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7806
$$$$
 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>
55160
>  <DSSTox_CID>
381
>  <DSSTox_Generic_SID>
20381
>  <DSSTox_FileID>
843_ARYEXP_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>
E-GEOD-7955
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7955
$$$$
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.1522   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -1.3274    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -5.3187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <DSSTox_RID>
55161
>  <DSSTox_CID>
5486
>  <DSSTox_Generic_SID>
25486
>  <DSSTox_FileID>
844_ARYEXP_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>
E-GEOD-7999
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-7999
$$$$
 18 20  0  0  0  0  0  0  0  0999 V2000
    2.3052   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -6.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -3.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -4.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  5  6  2  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 18  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
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <DSSTox_RID>
55162
>  <DSSTox_CID>
21132
>  <DSSTox_Generic_SID>
41132
>  <DSSTox_FileID>
845_ARYEXP_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>
E-GEOD-8078;E-GEOD-8132;E-GEOD-8134
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8078;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8134
$$$$
 32 34  0  0  0  0  0  0  0  0999 V2000
   14.9886   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9886   -4.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8271   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -1.3274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -1.3274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -5.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135   -5.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   -3.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -3.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5226   -2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1316   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2746   -3.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1316   -1.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4361   -2.6732    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 29  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <DSSTox_RID>
55163
>  <DSSTox_CID>
21128
>  <DSSTox_Generic_SID>
41128
>  <DSSTox_FileID>
846_ARYEXP_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>
E-GEOD-8078;E-GEOD-8132;E-GEOD-8134
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8078;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8132;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8134
$$$$
 19 20  0  0  1  0  0  0  0  0999 V2000
    2.0306   -2.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0306   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961   -0.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -2.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1846   -3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -4.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -2.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -4.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   -2.0038    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  6  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DSSTox_RID>
55164
>  <DSSTox_CID>
20966
>  <DSSTox_Generic_SID>
40966
>  <DSSTox_FileID>
847_ARYEXP_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>
E-GEOD-8229
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8229
$$$$
 20 21  0  0  0  0  0  0  0  0999 V2000
    8.1027   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9671   -1.9668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456   -4.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -5.5623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -5.5623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DSSTox_RID>
55165
>  <DSSTox_CID>
3670
>  <DSSTox_Generic_SID>
23670
>  <DSSTox_FileID>
848_ARYEXP_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>
InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/f/h16H
>  <STRUCTURE_InChIKey>
AGHANLSBXUWXTB-WYUMXYHSCF
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8252
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8252
$$$$
 60 65  0  0  1  0  0  0  0  0999 V2000
    7.3616    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -2.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -3.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -3.9978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4474   -5.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -5.9703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027   -7.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1579   -7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132   -7.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -7.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -7.3087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895   -7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -7.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -5.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -5.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -2.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922   -3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369   -5.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873   -5.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7446   -4.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655   -4.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6114   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8365   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5333   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873   -3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922   -5.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -7.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4474   -9.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731  -10.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958  -11.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652  -12.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6879  -10.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073   -9.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041  -10.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -9.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -5.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -9.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -5.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3357   -8.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6389   -8.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  1  0  0  0
 11 12  1  0  0  0  0
 11 49  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 50  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
 16 51  1  1  0  0  0
 17 18  1  0  0  0  0
 17 52  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  2  0  0  0  0
 20 21  1  0  0  0  0
 20 54  2  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  2  0  0  0  0
 24 25  1  0  0  0  0
 25 57  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 48  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 58  1  0  0  0  0
 57 60  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <DSSTox_RID>
55166
>  <DSSTox_CID>
20968
>  <DSSTox_Generic_SID>
40968
>  <DSSTox_FileID>
849_ARYEXP_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>
E-GEOD-8565
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8565
$$$$
 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1545   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -6.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2016   -7.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -9.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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>
55167
>  <DSSTox_CID>
21003
>  <DSSTox_Generic_SID>
41006
>  <DSSTox_FileID>
850_ARYEXP_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>
E-GEOD-8681
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8681
$$$$
 20 19  0  0  0  0  0  0  0  0999 V2000
    1.1545   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -4.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3907   -5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477   -6.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2016   -7.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -8.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -9.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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>
55168
>  <DSSTox_CID>
21003
>  <DSSTox_Generic_SID>
41003
>  <DSSTox_FileID>
851_ARYEXP_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 (c9t11CLA)
>  <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>
E-GEOD-8684;E-GEOD-10193
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8684;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10193
$$$$
  4  2  0  0  0  0  0  0  0  0999 V2000
    1.1975   -1.9944    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1515    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <DSSTox_RID>
55169
>  <DSSTox_CID>
104
>  <DSSTox_Generic_SID>
20104
>  <DSSTox_FileID>
852_ARYEXP_v1a
>  <STRUCTURE_Formula>
AsNaO2
>  <STRUCTURE_MolecularWeight>
129.9102
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
sodium arsenite
>  <TestSubstance_CASRN>
7784-46-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
sodium arsenite
>  <STRUCTURE_SMILES>
[Na+].[As](=O)[O-]
>  <STRUCTURE_InChI>
InChI=1/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1/fAsO2.Na/q-1;m
>  <STRUCTURE_InChIKey>
PTLRDCMBXHILCL-GECUHRPZCJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8733;E-GEOD-9630
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8733;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9630
$$$$
 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319   -1.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <DSSTox_RID>
55170
>  <DSSTox_CID>
21148
>  <DSSTox_Generic_SID>
41148
>  <DSSTox_FileID>
853_ARYEXP_v1a
>  <STRUCTURE_Formula>
C6H6N2O2
>  <STRUCTURE_MolecularWeight>
138.124
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
urocanic acid
>  <TestSubstance_CASRN>
104-98-3
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem; tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
>  <STRUCTURE_SMILES>
O=C(O)/C=C/C1=CNC=N1
>  <STRUCTURE_Parent_SMILES>
O=C(O)/C=C/C1=CNC=N1
>  <STRUCTURE_InChI>
InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H
>  <STRUCTURE_InChIKey>
LOIYMIARKYCTBW-MPWCUDEVDJ
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8760
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8760
$$$$
 11  0  0  0  0  0  0  0  0  0999 V2000
    2.2664    0.0000    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    1.4847    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3733    0.0315    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0420    0.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    0.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    1.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    1.5686    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    1.5057    1.5686    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3943    1.6001    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <DSSTox_RID>
55171
>  <DSSTox_CID>
20183
>  <DSSTox_Generic_SID>
40183
>  <DSSTox_FileID>
854_ARYEXP_v1a
>  <STRUCTURE_Formula>
H10Cd2Cl4O5
>  <STRUCTURE_MolecularWeight>
456.7104
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
cadmium chloride hydrate 2:5
>  <TestSubstance_CASRN>
7790-78-5
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
Cadmium chloride pentahydrate
>  <STRUCTURE_SMILES>
[Cd+2].[Cl-].[Cl-].O.O.O.O.O.[Cd+2].[Cl-].[Cl-]
>  <STRUCTURE_InChI>
InChI=1/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4/f2Cd.4Cl.5H2O/h;;4*1h;;;;;/q2m;4*-1;;;;;
>  <STRUCTURE_InChIKey>
DZVRGWYMCGLNKJ-SMOATXNFCA
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    1.3307    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -3.4563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.1509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <DSSTox_RID>
55172
>  <DSSTox_CID>
1319
>  <DSSTox_Generic_SID>
21319
>  <DSSTox_FileID>
855_ARYEXP_v1a
>  <STRUCTURE_Formula>
C2Cl4
>  <STRUCTURE_MolecularWeight>
165.8334
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Tetrachloroethylene (TCE)
>  <TestSubstance_CASRN>
127-18-4
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
tetrachloroethene
>  <STRUCTURE_SMILES>
ClC(=C(Cl)Cl)Cl
>  <STRUCTURE_Parent_SMILES>
ClC(=C(Cl)Cl)Cl
>  <STRUCTURE_InChI>
InChI=1/C2Cl4/c3-1(4)2(5)6
>  <STRUCTURE_InChIKey>
CYTYCFOTNPOANT-UHFFFAOYAO
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-8865
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8865
$$$$
 32 36  0  0  1  0  0  0  0  0999 V2000
    5.0711   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -5.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -7.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -5.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -7.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867   -3.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -3.9922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -9.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -7.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   -7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -9.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -7.9843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322   -5.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -3.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8222   -4.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1629   -3.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -2.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -5.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  1  2  2  0  0  0  0
  2 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 28 32  1  1  0  0  0
 29 30  1  1  0  0  0
M  END
>  <DSSTox_RID>
55173
>  <DSSTox_CID>
21145
>  <DSSTox_Generic_SID>
41145
>  <DSSTox_FileID>
856_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-9166
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9166
$$$$
 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>
55174
>  <DSSTox_CID>
21068
>  <DSSTox_Generic_SID>
41068
>  <DSSTox_FileID>
857_ARYEXP_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>
E-GEOD-9247
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9247
$$$$
  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4407   -4.6626    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3475    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3288   -2.4012    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.7347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.0724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55175
>  <DSSTox_CID>
12076
>  <DSSTox_Generic_SID>
32076
>  <DSSTox_FileID>
858_ARYEXP_v1a
>  <STRUCTURE_Formula>
Na2O4Se
>  <STRUCTURE_MolecularWeight>
188.9371
>  <STRUCTURE_ChemicalType>
inorganic
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
Sodium selenate
>  <TestSubstance_CASRN>
13410-01-0
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
disodium selenate
>  <STRUCTURE_SMILES>
O=[Se]([O-])([O-])=O.[Na+].[Na+]
>  <STRUCTURE_InChI>
InChI=1/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4Se/q2m;-2
>  <STRUCTURE_InChIKey>
MHQOTKLEMKRJIR-CWDITHHTCS
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9311
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9311
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55176
>  <DSSTox_Generic_SID>
24043
>  <DSSTox_FileID>
859_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Diesel Exhaust (DE)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
mixture or formulation
>  <ChemicalNote>
complex mixture of airborne particles and gases
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9383
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9383
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55177
>  <DSSTox_Generic_SID>
40904
>  <DSSTox_FileID>
860_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
procyanidin oligomers (dp3.9)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9647
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9647
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55178
>  <DSSTox_Generic_SID>
40912
>  <DSSTox_FileID>
861_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Semaphorin3A (Sema3a)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-9738;E-GEOD-9739;E-GEOD-9740
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9738;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9739;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9740
$$$$
 47 52  0  0  1  0  0  0  0  0999 V2000
    5.4267   -2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -2.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -6.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7075   -4.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5750   -2.7370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7075   -2.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -4.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0040   -6.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2848   -6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -6.7008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2848   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -6.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366   -6.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4331   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -4.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4331   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4331   -6.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -6.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -8.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -8.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5814   -2.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4331   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -8.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075   -8.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -5.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.5415    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
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  1  0  0  0
  5 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 45  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 47  1  1  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  6  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 18  1  1  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  2  0  0  0  0
 14 34  1  6  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 30  2  0  0  0  0
 17 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 23 28  1  0  0  0  0
 26 31  2  0  0  0  0
 27 33  2  0  0  0  0
 31 38  1  0  0  0  0
 31 33  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 43  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <DSSTox_RID>
55179
>  <DSSTox_CID>
1237
>  <DSSTox_Generic_SID>
21237
>  <DSSTox_FileID>
862_ARYEXP_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>
E-GEOD-9788;E-GEOD-9798
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9788;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9798
$$$$
 10  9  0  0  1  0  0  0  0  0999 V2000
    5.7807   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -1.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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>
55180
>  <DSSTox_CID>
659
>  <DSSTox_Generic_SID>
20659
>  <DSSTox_FileID>
863_ARYEXP_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>
E-GEOD-9926
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9926
$$$$
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <DSSTox_RID>
55181
>  <DSSTox_CID>
21107
>  <DSSTox_Generic_SID>
41107
>  <DSSTox_FileID>
864_ARYEXP_v1a
>  <STRUCTURE_Formula>
C4H12N2
>  <STRUCTURE_MolecularWeight>
88.1515
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
putrescine
>  <TestSubstance_CASRN>
110-60-1
>  <TestSubstance_Description>
single chemical compound
>  <STRUCTURE_ChemicalName_IUPAC>
butane-1,4-diamine
>  <STRUCTURE_SMILES>
NCCCCN
>  <STRUCTURE_Parent_SMILES>
NCCCCN
>  <STRUCTURE_InChI>
InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2
>  <STRUCTURE_InChIKey>
KIDHWZJUCRJVML-UHFFFAOYAX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-9926
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9926
$$$$
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1633   -1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DSSTox_RID>
55182
>  <DSSTox_CID>
20961
>  <DSSTox_Generic_SID>
40961
>  <DSSTox_FileID>
865_ARYEXP_v1a
>  <STRUCTURE_Formula>
C5H14N4
>  <STRUCTURE_MolecularWeight>
130.1915
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
agmatine
>  <TestSubstance_CASRN>
306-60-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
tautomers
>  <STRUCTURE_ChemicalName_IUPAC>
1-(4-aminobutyl)guanidine
>  <STRUCTURE_SMILES>
N=C(N)NCCCCN
>  <STRUCTURE_Parent_SMILES>
N=C(N)NCCCCN
>  <STRUCTURE_InChI>
InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2
>  <STRUCTURE_InChIKey>
QYPPJABKJHAVHS-YJPMFKMBCX
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-9926
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-9926
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55183
>  <DSSTox_Generic_SID>
40812
>  <DSSTox_FileID>
866_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
AMG A
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
unspecified or multiple forms
>  <ChemicalNote>
insufficient information to determine test substance
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10015
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10015
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55184
>  <DSSTox_Generic_SID>
40813
>  <DSSTox_FileID>
867_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
AMG B
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
unspecified or multiple forms
>  <ChemicalNote>
insufficient information to determine test substance
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10015
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10015
$$$$
 18 21  0  0  0  0  0  0  0  0999 V2000
    2.3008   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.6599    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
    0.0000   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -4.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <DSSTox_RID>
55185
>  <DSSTox_CID>
21118
>  <DSSTox_Generic_SID>
41118
>  <DSSTox_FileID>
868_ARYEXP_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>
E-GEOD-10073
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10073
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55186
>  <DSSTox_Generic_SID>
40875
>  <DSSTox_FileID>
869_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Interleukin-3 (IL-3)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_TreatmentANDTreatment
>  <Experiment_Accession>
E-GEOD-10147
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10147
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55187
>  <DSSTox_Generic_SID>
40892
>  <DSSTox_FileID>
870_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
p17
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Combination_Treatment
>  <Experiment_Accession>
E-GEOD-10147
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10147
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55188
>  <DSSTox_Generic_SID>
40835
>  <DSSTox_FileID>
871_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
CpG type A oligonucleotides 2216 (CpG)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10147
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10147
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55189
>  <DSSTox_Generic_SID>
40832
>  <DSSTox_FileID>
872_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Cholera toxin
>  <TestSubstance_CASRN>
9012-63-9
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10314
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10314
$$$$
 31 34  0  0  1  0  0  0  0  0999 V2000
    3.5164   -4.5144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9980   -2.4603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3094   -2.0657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5164   -5.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -4.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6769   -3.8297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9980   -3.8297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8491   -5.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -6.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8491   -1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -5.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6053   -3.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689   -3.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -3.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -5.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -5.1643    0.0000 H   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 16  1  0  0  0  0
  1 24  1  1  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  1  0  0  0
  2  7  1  0  0  0  0
  3 13  1  6  0  0  0
  3 17  1  1  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  1  0  0  0
  6 14  1  0  0  0  0
  6 30  1  6  0  0  0
  7 15  1  0  0  0  0
  7 31  1  6  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 26  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <DSSTox_RID>
55190
>  <DSSTox_CID>
5527
>  <DSSTox_Generic_SID>
25527
>  <DSSTox_FileID>
873_ARYEXP_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>
Treatment
>  <Experiment_Accession>
E-GEOD-10392
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10392
$$$$
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.2680   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6703   -4.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -4.0038    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  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 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>
55191
>  <DSSTox_CID>
3177
>  <DSSTox_Generic_SID>
23177
>  <DSSTox_FileID>
874_ARYEXP_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
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10432;E-GEOD-10433
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10432;http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10433
$$$$
 24 26  0  0  0  0  0  0  0  0999 V2000
    9.3119   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -3.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -1.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -3.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -6.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -5.4563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9191   -2.6585    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  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <DSSTox_RID>
55192
>  <DSSTox_CID>
21149
>  <DSSTox_Generic_SID>
41149
>  <DSSTox_FileID>
875_ARYEXP_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>
E-GEOD-10463
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10463
$$$$
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9877   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9636   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -3.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -4.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  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 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
55193
>  <DSSTox_CID>
21106
>  <DSSTox_Generic_SID>
41106
>  <DSSTox_FileID>
876_ARYEXP_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>
E-GEOD-10554
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10554
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55194
>  <DSSTox_Generic_SID>
40819
>  <DSSTox_FileID>
877_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
anti-Mullerian hormone
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10557
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10557
$$$$
 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>
55195
>  <DSSTox_CID>
1151
>  <DSSTox_Generic_SID>
21151
>  <DSSTox_FileID>
878_ARYEXP_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>
E-GEOD-10604
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10604
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55196
>  <DSSTox_Generic_SID>
40905
>  <DSSTox_FileID>
879_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
prostaglandin E2 receptor subtype EP2
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10621
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10621
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55197
>  <DSSTox_Generic_SID>
40906
>  <DSSTox_FileID>
880_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
prostaglandin E2 receptor subtype EP4
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10621
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10621
$$$$
 27 28  0  0  0  0  0  0  0  0999 V2000
    2.2921   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.6003   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9792   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9085   -6.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -6.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.2921   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1414   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  2  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 23  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 19  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 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>
55198
>  <DSSTox_CID>
1421
>  <DSSTox_Generic_SID>
31077
>  <DSSTox_FileID>
881_ARYEXP_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>
E-GEOD-10684
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10684
$$$$
  7  6  0  0  1  0  0  0  0  0999 V2000
    3.4355   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -2.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -3.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -2.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  6  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DSSTox_RID>
55199
>  <DSSTox_CID>
21021
>  <DSSTox_Generic_SID>
41021
>  <DSSTox_FileID>
882_ARYEXP_v1a
>  <STRUCTURE_Formula>
C3H7NO3
>  <STRUCTURE_MolecularWeight>
105.0926
>  <STRUCTURE_ChemicalType>
defined organic
>  <STRUCTURE_TestedForm_DefinedOrganic>
parent
>  <STRUCTURE_Shown>
tested chemical
>  <TestSubstance_ChemicalName>
D-Serine
>  <TestSubstance_CASRN>
312-84-5
>  <TestSubstance_Description>
single chemical compound
>  <ChemicalNote>
stereochem
>  <STRUCTURE_ChemicalName_IUPAC>
D-serine
>  <STRUCTURE_SMILES>
O=C(O)[C@@H](CO)N
>  <STRUCTURE_Parent_SMILES>
O=C(O)[C@@H](CO)N
>  <STRUCTURE_InChI>
InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H
>  <STRUCTURE_InChIKey>
MTCFGRXMJLQNBG-QKGSACKDDH
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10748
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10748
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55200
>  <DSSTox_Generic_SID>
41049
>  <DSSTox_FileID>
883_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Insulin-like growth factor I  (IGF )
>  <TestSubstance_CASRN>
67763-96-6
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10775
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10775
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55201
>  <DSSTox_Generic_SID>
40888
>  <DSSTox_FileID>
884_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Neuregulin (NRG)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-10775
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10775
$$$$
 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
    4.7708   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -3.0041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7708   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -4.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -4.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <DSSTox_RID>
55202
>  <DSSTox_CID>
2361
>  <DSSTox_Generic_SID>
22361
>  <DSSTox_FileID>
885_ARYEXP_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>
E-GEOD-10919
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-10919
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55203
>  <DSSTox_Generic_SID>
40855
>  <DSSTox_FileID>
886_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
Glial derived neurotrophic factor (GDNF)
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-11133
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11133
$$$$
  0  0  0  0  0  0  0  0  0  0  1 V2000
M  END
>  <DSSTox_RID>
55204
>  <DSSTox_Generic_SID>
40897
>  <DSSTox_FileID>
887_ARYEXP_v1a
>  <STRUCTURE_ChemicalType>
no structure
>  <STRUCTURE_Shown>
no structure
>  <TestSubstance_ChemicalName>
pegIFN-alpha
>  <TestSubstance_CASRN>
NOCAS
>  <TestSubstance_Description>
macromolecule
>  <STRUCTURE_InChI>
InChI=1//
>  <STRUCTURE_InChIKey>
MOSFIJXAXDLOML-UHFFFAOYAM
>  <Substance_modify_yyyymmdd>
20080429
>  <StudyType>
microarray
>  <Chemical_StudyType>
Treatment
>  <Experiment_Accession>
E-GEOD-11190
>  <Experiment_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-11190
$$$$