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 > 55205 > 3177 > 23177 > 1_GEOGSE_v1a > C20H28O2 > 300.4351 > defined organic > parent > tested chemical > 13-cis retinoic acid (13-cis RA) > 4759-48-2 > single chemical compound > stereochem > (13cis)-retinoic acid > OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O > OC(/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O > 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 > SHGAZHPCJJPHSC-WWZGNHTLDJ > blank > 20080429 > microarray > Treatment > GSE10432;GSE10433;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10432;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55206 > 1315 > 21315 > 2_GEOGSE_v1a > C12H4Cl4O2 > 321.971 > defined organic > parent > tested chemical > 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) > 1746-01-6 > single chemical compound > 2,3,7,8-tetrachlorooxanthrene > ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2 > ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2 > 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 > HGUFODBRKLSHSI-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE10184;GSE3667;GSE9357;GSE1123;GSE9020;GSE7765;GSE4873;GSE5789;GSE2812;GSE2183;GSE8858;GSE8469;GSE8467;GSE8470;GSE8474;GSE8468;GSE4859;GSE6416;GSE9838 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3667;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9020;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7765;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4873;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8469;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8467;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8470;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8468;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4859;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9838 $$$$ 26 29 0 0 0 0 0 0 0 0999 V2000 2.2999 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -4.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -4.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -5.9881 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 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 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 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 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 M END > 55207 > 20936 > 40936 > 3_GEOGSE_v1a > C22H20N4 > 340.421 > defined organic > parent > tested chemical > 2,4-dibencilaminoquinazoline > NOCAS > single chemical compound > N,N'-dibenzylquinazoline-2,4-diamine > C12=CC=CC=C1N=C(NCC4=CC=CC=C4)N=C2NCC3=CC=CC=C3 > C12=CC=CC=C1N=C(NCC4=CC=CC=C4)N=C2NCC3=CC=CC=C3 > InChI=1/C22H20N4/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)25-22(26-21)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,26)/f/h23-24H > QAIMUUJJAJBPCL-DVIAZDKACT > 20080429 > microarray > Treatment > GSE3329 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3329 $$$$ 10 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -2.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 55208 > 4465 > 24465 > 4_GEOGSE_v1a > C7H7N3 > 133.1506 > defined organic > parent > tested chemical > 2-Aminobenzimidazole > 934-32-7 > single chemical compound > 1H-benzimidazol-2-amine > NC(N2)=Nc1c2cccc1 > NC(N2)=Nc1c2cccc1 > InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2 > JWYUFVNJZUSCSM-ZLUQDFOACF > 20080429 > microarray > Treatment > GSE9324 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9324 $$$$ 19 21 0 0 1 0 0 0 0 0999 V2000 4.6288 -3.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -5.5030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3937 -2.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -3.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -4.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 -6.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -1.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -5.5030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9349 -6.7597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1240 -1.9514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -5.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -7.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -5.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 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 2 0 0 0 0 5 10 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 1 0 0 0 12 13 1 0 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 M END > 55209 > 2828 > 22828 > 5_GEOGSE_v1a > C10H12ClN5O3 > 285.687 > defined organic > parent > tested chemical > 2-chloro-2'-deoxyadenosine (2CdA) > 4291-63-8 > single chemical compound > stereochem > 2-chloro-2'-deoxyadenosine > Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 > Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 > InChI=1/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1/f/h12H2 > PTOAARAWEBMLNO-WQWZRESVDN > 20080429 > microarray > Treatment > GSE1069;GSE1070;GSE1068;GSE1072 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1069;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1070;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1068;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072 $$$$ 19 21 0 0 1 0 0 0 0 0999 V2000 4.3165 -3.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -5.5072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0764 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -3.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -4.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -6.7685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3165 -1.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -5.5072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6165 -6.7685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8069 -1.9506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -7.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -7.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 6 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 1 0 0 0 12 13 1 0 0 0 0 13 17 1 6 0 0 0 16 18 1 0 0 0 0 M END > 55210 > 20941 > 40941 > 6_GEOGSE_v1a > C11H14N4O4 > 266.2533 > defined organic > parent > tested chemical > 3-Deazaadenosine > 6736-58-9 > single chemical compound > stereochem > 1-(beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine > NC1=NC=CC2=C1N=CN2[C@@H]([C@H](O)[C@@H]3O)O[C@@H]3CO > NC1=NC=CC2=C1N=CN2[C@@H]([C@H](O)[C@@H]3O)O[C@@H]3CO > InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1/f/h12H2 > DBZQFUNLCALWDY-HWTYWQMVDN > 20080429 > microarray > Treatment > GSE10875 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10875 $$$$ 21 25 0 0 0 0 0 0 0 0999 V2000 9.9762 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -4.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -3.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 M END > 55211 > 862 > 20862 > 7_GEOGSE_v1a > C21H16 > 268.3517 > defined organic > parent > tested chemical > 3-Methylcholanthrene > 56-49-5 > single chemical compound > 3-methyl-1,2-dihydrocyclopenta[ij]tetraphene > CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1 > CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1 > InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 > PPQNQXQZIWHJRB-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE3175 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3175 $$$$ 34 33 0 0 0 0 0 0 0 0999 V2000 12.6838 -2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8507 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55212 > 7555 > 40958 > 8_GEOGSE_v1a > C23H38N6O5 > 478.585 > defined organic > parent > tested chemical > aerosolic HDI-BT (hexamethylene diisocyanate-biuret trimer) > 4035-89-6 > single chemical compound > N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide > O=C(NCCCCCCN=C=O)N(CCCCCCN=C=O)C(NCCCCCCN=C=O)=O > O=C(NCCCCCCN=C=O)N(CCCCCCN=C=O)C(NCCCCCCN=C=O)=O > 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 > QKOWXXDOHMJOMQ-VEORKLDJCJ > 20080429 > microarray > Treatment > GSE1811 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1811 $$$$ 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 > 55213 > 35 > 20035 > 9_GEOGSE_v1a > C17H12O6 > 312.2736 > defined organic > parent > tested chemical > Aflatoxin B1 (AFB1) > 1162-65-8 > single chemical compound > 4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione > C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC > C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC > 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 > OQIQSTLJSLGHID-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE2419;GSE2420;GSE10154;GSE10100;GSE2686;GSE11382 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2419;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10154;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10100;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11382 $$$$ 4 2 0 0 0 0 0 0 0 0999 V2000 1.1975 -1.9944 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 M END > 55214 > 104 > 20104 > 10_GEOGSE_v1a > AsNaO2 > 129.9102 > inorganic > tested chemical > sodium arsenite (arsenic (III)) > 7784-46-5 > single chemical compound > sodium arsenite > [Na+].[As](=O)[O-] > InChI=1/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1/fAsO2.Na/q-1;m > PTLRDCMBXHILCL-GECUHRPZCJ > 20080429 > microarray > Treatment > GSE6072;GSE6067;GSE6070;GSE6066;GSE6071;GSE9630;GSE8733;GSE1798;GSE8858;GSE7101;GSE6020;GSE6068 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6067;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6070;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6066;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8733;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1798;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7101;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6020;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6068 $$$$ 26 12 0 0 0 0 0 0 0 0999 V2000 5.2157 3.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8157 3.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 3.7167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8157 5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 2.6000 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 7.2490 4.9667 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 9.7657 3.3833 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 12.0157 6.3167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5990 6.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2157 6.3167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5990 7.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 4.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1157 1.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7157 1.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3157 1.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7157 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7157 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 7.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 7.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 0.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 0.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 0.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2361 4.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0723 8.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 2 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 10 2 0 0 0 0 13 10 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 15 2 0 0 0 0 18 15 2 0 0 0 0 M END > 55215 > 230 > 20230 > 11_GEOGSE_v1a > Cd3H16O20S3 > 769.543 > inorganic > tested chemical > Cadmium sulphate (1:1) hydrate (3:8) > 7790-84-3 > single chemical compound > cadmium sulfate octahydrate > [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[Cd+2].[Cd+2].[Cd+2].O.O.O.O.O.O.O.O > InChI=1/3Cd.3H2O4S.8H2O/c;;;3*1-5(2,3)4;;;;;;;;/h;;;3*(H2,1,2,3,4);8*1H2/q3*+2;;;;;;;;;;;/p-6/f3Cd.3O4S.8H2O/q3m;3*-2;;;;;;;; > AGHQMAQBLOTWPQ-GSSYDVKECU > 20080429 > microarray > Treatment > GSE4759 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759 $$$$ 18 19 0 0 1 0 0 0 0 0999 V2000 4.6531 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 -3.4559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9859 -2.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6484 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 6 0 0 0 8 9 1 1 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > 55216 > 333 > 20333 > 12_GEOGSE_v1a > C13H14O5 > 250.2473 > defined organic > parent > tested chemical > Citrinin > 518-75-2 > single chemical compound > stereochem > (3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid > CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O > CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O > InChI=1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1/f/h16H > CQIUKKVOEOPUDV-UUCYCZFVDL > 20080429 > microarray > Treatment > GSE6118;GSE6111;GSE6101 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6118;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6101 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 0.0634 -3.7296 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 1.1524 -1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8238 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3049 -0.4960 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8238 -2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 M END > 55217 > 14479 > 34479 > 13_GEOGSE_v1a > CuO4S > 159.6086 > inorganic > tested chemical > Copper sulfate (Cu) > 7758-98-7 > single chemical compound > copper(2+) sulfate > O=S([O-])([O-])=O.[Cu+2] > InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2 > ARUVKPQLZAKDPS-NJTCMIMLCU > 20080429 > microarray > Treatment > GSE4759;GSE3565;GSE3445;GSE1073;GSE1780 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1073;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1780 $$$$ 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 > 55218 > 573 > 20573 > 14_GEOGSE_v1a > C18H24O2 > 272.382 > defined organic > parent > tested chemical > 17 beta-Estradiol (E2) > 50-28-2 > single chemical compound > stereochem > (17beta)-estra-1(10),2,4-triene-3,17-diol > Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3 > Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3 > 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 > VOXZDWNPVJITMN-ZBRFXRBCBJ > 20080429 > microarray > Treatment > GSE4664;GSE3013;GSE2251;GSE7025;GSE2970;GSE7844;GSE848;GSE5868;GSE3762;GSE3625;GSE1839;GSE1045;GSE5315;GSE5405;GSE9371;GSE1153;GSE2740;GSE4054;GSE5783;GSE6931;GSE4668;GSE5200;GSE6219;GSE9117;GSE8597;GSE7206;GSE2889;GSE10800;GSE9253;GSE8226;GSE10618;GSE1819;GSE2225;GSE8858;GSE507;GSE7798;GSE1303;GSE2195;GSE9757;GSE9758;GSE9759;GSE11115;GSE1486;GSE5537;GSE3324;GSE2292;GSE11115;GSE8383;GSE10693;GSE12446;GSE11506;GSE11352;GSE11791;GSE5483;GSE10097 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4664;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3013;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2251;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7025;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7844;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5868;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3762;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3625;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1839;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1045;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5315;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5405;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9371;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1153;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2740;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4054;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5783;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4668;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6219;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9117;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8597;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2889;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10800;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9253;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10618;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1819;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7798;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1303;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2195;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9757;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9758;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9759;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5537;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2292;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8383;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10693;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12446;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11506;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11791;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5483;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10097 $$$$ 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 > 55219 > 715 > 20715 > 15_GEOGSE_v1a > H2O2 > 34.0147 > inorganic > tested chemical > Hydrogen peroxide (H2O2) > 7722-84-1 > single chemical compound > hydrogen peroxide > OO > InChI=1/H2O2/c1-2/h1-2H > MHAJPDPJQMAIIY-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE811;GSE623;GSE3138;GSE3078;GSE3445;GSE813;GSE8304;GSE3415;GSE1678;GSE7610;GSE5530;GSE624;GSE806;GSE3090;GSE825;GSE6200;GSE625;GSE3755;GSE3703;GSE815;GSE814;GSE816;GSE817;GSE823;GSE1642;GSE2085;GSE2100;GSE824;GSE116;GSE8335 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE811;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE623;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3138;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3078;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE813;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3415;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1678;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7610;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5530;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE624;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE806;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3090;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE825;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE625;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3703;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE815;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE814;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE816;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE817;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE823;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2085;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2100;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE824;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE116;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8335 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55220 > 41049 > 16_GEOGSE_v1a > no structure > no structure > Insulin-like growth factor I (IGF ) > 67763-96-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10775 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10775 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55221 > 40888 > 17_GEOGSE_v1a > no structure > no structure > Neuregulin (NRG) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10775 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10775 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Pb 0 0 0 0 0 15 0 0 0 0 0 0 M END > 55222 > 4161 > 24161 > 18_GEOGSE_v1a > Pb > 207.2 > inorganic > general form of chemical > Lead (Pb) > 7439-92-1 > unspecified or multiple forms > lead > [Pb] > InChI=1/Pb > WABPQHHGFIMREM-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE8404 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8404 $$$$ 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 > 55223 > 1239 > 21239 > 19_GEOGSE_v1a > C20H28O2 > 300.4351 > defined organic > parent > tested chemical > Retinoic Acid (RA) > 302-79-4 > single chemical compound > stereochem > retinoic acid > O=C(O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C > O=C(O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C > 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 > SHGAZHPCJJPHSC-FWNNKZREDV > 20080429 > microarray > Treatment > GSE1588;GSE484;GSE9020;GSE995;GSE2679;GSE1437;GSE7528;GSE6587;GSE2570;GSE2448;GSE2668;GSE10434;GSE1596;GSE5457;GSE8439;GSE1818;GSE7500;GSE2177;GSE11580;GSE11588 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1588;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE484;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9020;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2679;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1437;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7528;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6587;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2570;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2448;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2668;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1596;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5457;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8439;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1818;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7500;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11580;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11588 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 1.3332 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -1.1425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > 55224 > 15013 > 35013 > 20_GEOGSE_v1a > Cl2Zn > 136.315 > inorganic > tested chemical > Zinc chloride (ZnCl2) > 7646-85-7 > single chemical compound > zinc dichloride > Cl[Zn]Cl > InChI=1/2ClH.Zn/h2*1H;/q;;+2/p-2/f2Cl.Zn/h2*1h;/q2*-1;m > JIAARYAFYJHUJI-ATOKYBHQCC > 20080429 > microarray > Treatment > GSE4759 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4759 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55225 > 813 > 20813 > 21_GEOGSE_v1a > CH3ClHg > 251.0775 > organometallic > tested chemical > monomethylmercuric chloride > 115-09-3 > single chemical compound > chloro(methyl)mercury > C[Hg]Cl > InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m/rCH3ClHg/c1-3-2/h1H3 > BABMCXWQNSQAOC-CZTMOJEUCC > 20080429 > microarray > Treatment > GSE1076;GSE9357;GSE1077;GSE1075 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1076;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1077;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1075 $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 5.2520 -3.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -2.3056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2562 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 55226 > 1101 > 21101 > 22_GEOGSE_v1a > C7H6O4 > 154.1201 > defined organic > parent > tested chemical > Patulin (4-hydroxy-4H-furo[3,2c]pyran-2(6H)-one > 149-29-1 > single chemical compound > tautomers > 4-hydroxy-4H-furo[3,2-c]pyran-2(6H)-one > OC1C2=CC(=O)OC2=CCO1 > OC1C2=CC(=O)OC2=CCO1 > InChI=1/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 > ZRWPUFFVAOMMNM-UHFFFAOYAU > 20080429 > microarray > Treatment > GSE2923 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2923 $$$$ 29 30 0 0 1 0 0 0 0 0999 V2000 3.1429 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -4.7641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -2.1190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4616 -3.4558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 -5.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -5.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -6.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -6.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -8.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -7.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -8.8883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -8.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -8.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -10.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -10.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -12.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -12.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -14.2212 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -12.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -10.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 6 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 55227 > 2678 > 22678 > 23_GEOGSE_v1a > C18H14F4N2O4S > 430.3734 > defined organic > parent > tested chemical > Casodex > 90357-06-5 > single chemical compound > stereochem > (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide > O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2 > O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2 > 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 > LKJPYSCBVHEWIU-ARSKLOKFDL > 20080429 > microarray > Vehicle > GSE8533;GSE8534;GSE7708 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8533;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8534;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7708 $$$$ 17 18 0 0 1 0 0 0 0 0999 V2000 3.4133 -3.7295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -5.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3107 -3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -1.8566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -3.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -3.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -1.1837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -5.7483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3269 -5.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -7.0211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9998 -7.0211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7619 -8.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -8.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 1 0 0 0 13 14 1 0 0 0 0 13 16 1 6 0 0 0 14 15 1 6 0 0 0 M END > 55228 > 2967 > 22967 > 24_GEOGSE_v1a > C9H11FN2O5 > 246.1924 > defined organic > parent > tested chemical > 5'-Deoxy-5-Fluorouridine (5'FDUR) > 3094-09-5 > single chemical compound > stereochem > 5'-deoxy-5-fluorouridine > F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O > F\C1=C\N(C(=O)NC1=O)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O > InChI=1/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1/f/h11H > ZWAOHEXOSAUJHY-PSQNQMENDU > 20080429 > microarray > Treatment > GSE2931;GSE2930 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2930 $$$$ 29 32 0 0 1 0 0 0 0 0999 V2000 4.2623 -10.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -9.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -8.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -8.0867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0068 -9.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -10.4660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -8.4954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -9.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -6.5248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -12.3052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2113 -11.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 -13.5460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2915 -12.2760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8974 -13.5460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6710 -14.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -14.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -11.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -5.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -4.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -2.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -2.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -0.6569 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1601 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8976 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 14 1 1 1 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 1 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 18 19 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 M END > 55229 > 20947 > 40947 > 25_GEOGSE_v1a > C17H17N5O6S > 419.4118 > defined organic > parent > tested chemical > 4-Nitrobenzylthioinosine (NBTI) > 38048-32-7 > single chemical compound > stereochem > 6-[(4-nitrobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purine > O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N3C2=C(N=C3)C(SCC4=CC=C([N+]([O-])=O)C=C4)=NC=N2 > O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N3C2=C(N=C3)C(SCC4=CC=C([N+]([O-])=O)C=C4)=NC=N2 > InChI=1/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1 > DYCJFJRCWPVDHY-LSCFUAHRBP > 20080429 > microarray > Treatment > GSE2931;GSE2930 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2930 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 6.0582 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4849 4.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 55230 > 442 > 20442 > 26_GEOGSE_v1a > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > 2,4-dichlorophenoxy-1-acetic acid > 94-75-7 > single chemical compound > (2,4-dichlorophenoxy)acetic acid > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > ClC1=C(C=CC(=C1)Cl)OCC(=O)O > InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H > OVSKIKFHRZPJSS-WXRBYKJCCM > 20080429 > microarray > Treatment > GSE663;GSE5743 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5743 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 2.3116 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -3.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -1.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 -4.6580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 -2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 10 13 1 0 0 0 0 M END > 55231 > 4018 > 24018 > 27_GEOGSE_v1a > C8H6Cl2O3 > 221.0374 > defined organic > parent > tested chemical > 5-methoxy benzoic acid (dicamba) > 1918-00-9 > single chemical compound > 3,6-dichloro-2-methoxybenzoic acid > COc1c(c(Cl)ccc1Cl)C(O)=O > COc1c(c(Cl)ccc1Cl)C(O)=O > InChI=1/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/f/h11H > IWEDIXLBFLAXBO-WXRBYKJCCV > 20080429 > microarray > Treatment > GSE663 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 6.5598 -1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 -2.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 -3.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -1.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 55232 > 738 > 20738 > 28_GEOGSE_v1a > C10H9NO2 > 175.184 > defined organic > parent > tested chemical > Indole-3-acetic acid (IAA) > 87-51-4 > single chemical compound > 1H-indol-3-ylacetic acid > OC(=O)CC1=CNC2=C1C=CC=C2 > OC(=O)CC1=CNC2=C1C=CC=C2 > InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H > SEOVTRFCIGRIMH-XWKXFZRBCL > 20080429 > microarray > Treatment > GSE663;GSE1110;GSE2847;GSE631;GSE630;GSE1111;GSE4941;GSE1491;GSE664 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1110;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2847;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE631;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1491;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE664 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 6.9108 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -3.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55233 > 915 > 20915 > 29_GEOGSE_v1a > C12H10O2 > 186.2066 > defined organic > parent > tested chemical > naphthalene-1-acetic acid (NAA) > 86-87-3 > single chemical compound > naphthalen-1-ylacetic acid > OC(=O)CC1=C2C(=CC=C1)C=CC=C2 > OC(=O)CC1=C2C(=CC=C1)C=CC=C2 > InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H > PRPINYUDVPFIRX-NDKGDYFDCS > 20080429 > microarray > Treatment > GSE663;GSE8138 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8138 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 3.4803 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -3.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -5.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -3.9899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -4.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -1.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 M END > 55234 > 1160 > 21160 > 30_GEOGSE_v1a > C6H3Cl3N2O2 > 241.4592 > defined organic > parent > tested chemical > 3-aminopicoline-5-carboxylic acid (picloram) > 1918-02-1 > single chemical compound > 4-amino-3,5,6-trichloropyridine-2-carboxylic acid > ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N > ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N > InChI=1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2 > NQQVFXUMIDALNH-FSHPWJEWCF > 20080429 > microarray > Treatment > GSE663 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 5.7219 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -4.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -4.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -4.0260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -3.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55235 > 12641 > 32641 > 31_GEOGSE_v1a > C10H5Cl2NO2 > 242.0582 > defined organic > parent > tested chemical > 3,7 dichloroquinoline-8-carboxylic acid (quinclorac) > 84087-01-4 > single chemical compound > 3,7-dichloroquinoline-8-carboxylic acid > ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2 > ClC2=C(C(O)=O)C1=NC=C(Cl)C=C1C=C2 > InChI=1/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/f/h14H > FFSSWMQPCJRCRV-YHMJCDSICB > 20080429 > microarray > Treatment > GSE663 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE663 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 10.3925 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2449 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0845 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3925 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 -2.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -3.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7516 -1.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 55236 > 20997 > 40997 > 32_GEOGSE_v1a > C13H13NO2 > 215.2478 > defined organic > parent > representative isomer in mixture > CG-1521 > NOCAS > mixture or formulation > mixture of Z,E isomers; structure shown all E-; stereochem > (2E,4E,6E)-N-hydroxy-7-phenylhepta-2,4,6-trienamide > O=C(NO)/C=C/C=C/C=C/C1=CC=CC=C1 > O=C(NO)/C=C/C=C/C=C/C1=CC=CC=C1 > InChI=1/C13H13NO2/c15-13(14-16)11-7-2-1-4-8-12-9-5-3-6-10-12/h1-11,16H,(H,14,15)/b2-1+,8-4+,11-7+/f/h14H > DBBYYRWVNDQECM-RYWQUEDKDX > 20080429 > microarray > Treatment > GSE8645 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8645 $$$$ 22 22 0 0 1 0 0 0 0 0999 V2000 5.7996 -3.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 -3.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55237 > 17063 > 37063 > 33_GEOGSE_v1a > C17H22N2O3 > 302.3682 > defined organic > parent > tested chemical > TSA (Trichostatin A) > 58880-19-6 > single chemical compound > stereochem; tautomers > (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide > O=C(C(C=C1)=CC=C1N(C)C)[C@H](C)/C=C(C)/C=C/C(NO)=O > O=C(C(C=C1)=CC=C1N(C)C)[C@H](C)/C=C(C)/C=C/C(NO)=O > 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 > RTKIYFITIVXBLE-LPBLKGKXDH > 20080429 > microarray > Reference > GSE8645;GSE10089;GSE8047;GSE9247;GSE2097;GSE5230;GSE1437;GSE5448;GSE3296;GSE7132;GSE3534;GSE3784;GSE1984;GSE6352;GSE3783 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8645;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8047;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2097;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1437;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5448;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3296;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3534;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3784;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1984;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3783 $$$$ 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 > 55238 > 20384 > 40384 > 34_GEOGSE_v1a > C22H34O5 > 378.5024 > defined organic > parent > tested chemical > 1,9 dideoxy forskolin > 64657-18-7 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > ZKZMDXUDDJYAIB-SUCLLAFCBT > 20080429 > microarray > Treatment > GSE2071 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2071 $$$$ 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 > 55239 > 20484 > 40484 > 35_GEOGSE_v1a > C22H34O7 > 410.5012 > defined organic > parent > tested chemical > forskolin > 66575-29-9 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > OHCQJHSOBUTRHG-KGGHGJDLBB > 20080429 > microarray > Treatment > GSE2071 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2071 $$$$ 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 > 55240 > 14187 > 34187 > 36_GEOGSE_v1a > C26H29NO > 371.5146 > defined organic > parent > tested chemical > tamoxifen > 10540-29-1 > single chemical compound > stereochem > 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine > CN(C)CCOC3=CC=C(C=C3)\C(C2=CC=CC=C2)=C(CC)/C1=CC=CC=C1 > CN(C)CCOC3=CC=C(C=C3)\C(C2=CC=CC=C2)=C(CC)/C1=CC=CC=C1 > 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- > NKANXQFJJICGDU-QPLCGJKRBF > 20080429 > microarray > Treatment > GSE9893;GSE3013;GSE1378;GSE1379;GSE6532;GSE3762;GSE3626;GSE3625;GSE6577;GSE7242;GSE4025;GSE8226;GSE10565;GSE2225;GSE8858;GSE4356;GSE507;GSE10563;GSE9195 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9893;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3013;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1378;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1379;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6532;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3762;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3626;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3625;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6577;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7242;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4025;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4356;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10563;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9195 $$$$ 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 > 55241 > 20445 > 40445 > 37_GEOGSE_v1a > C8H15NO6 > 221.2078 > defined organic > parent > monomer of polymer > chitooctaose > NOCAS > macromolecule > 8 beta-D-N-acetylglucosamines with 1->4 linkages; stereochem > 2-acetamido-2-deoxy-beta-D-glucopyranose > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > 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 > OVRNDRQMDRJTHS-HEEJIFACDV > 20080429 > microarray > Treatment > GSE8319;GSE2538 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538 $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6692 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.9167 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -3.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -1.3293 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7634 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 55242 > 17207 > 37207 > 38_GEOGSE_v1a > C2HCl2NaO2 > 150.9239 > defined organic > salt Na > tested chemical > Dichloroacetate (DCA) > 2156-56-1 > single chemical compound > parent [79-43-6] > sodium dichloroacetate > O=C(C(Cl)Cl)[O-].[Na+] > O=C(C(Cl)Cl)O > InChI=1/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1/fC2HCl2O2.Na/q-1;m > LUPNKHXLFSSUGS-YILVARLBCJ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE6014 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6014 $$$$ 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 > 55243 > 21132 > 41132 > 39_GEOGSE_v1a > C15H14N2O > 238.2845 > defined organic > parent > representative isomer in mixture > SU-5416 > 204005-46-9 > mixture or formulation > mixture of Z,E isomers; structure shown Z [194413-58-6]; stereochem > (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one > O=C3/C(C2=CC=CC=C2N3)=C\C1=C(C)C=C(C)N1 > O=C3/C(C2=CC=CC=C2N3)=C\C1=C(C)C=C(C)N1 > 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 > WUWDLXZGHZSWQZ-HHMOSDTDDC > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8134;GSE8078;GSE8132 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8078;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8132 $$$$ 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 > 55244 > 21128 > 41128 > 40_GEOGSE_v1a > C21H16ClF3N4O3 > 464.8249 > defined organic > parent > tested chemical > Sorafenib > 284461-73-0 > single chemical compound > 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide > ClC1=CC=C(NC(NC2=CC=C(OC3=CC=NC(C(NC)=O)=C3)C=C2)=O)C=C1C(F)(F)F > ClC1=CC=C(NC(NC2=CC=C(OC3=CC=NC(C(NC)=O)=C3)C=C2)=O)C=C1C(F)(F)F > 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 > MLDQJTXFUGDVEO-MMZSQZHBCZ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8134;GSE8078;GSE8132 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8078;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8132 $$$$ 12 11 0 0 1 0 0 0 0 0999 V2000 1.1615 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -3.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 -1.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -1.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 9 1 6 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55245 > 21056 > 41056 > 41_GEOGSE_v1a > C6H14N4O2 > 174.201 > defined organic > parent > tested chemical > L-arginine > 74-79-3 > single chemical compound > stereochem; tautomers > L-arginine > N=C(N)NCCC[C@H](N)C(O)=O > N=C(N)NCCC[C@H](N)C(O)=O > InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h8,10-11H,9H2 > ODKSFYDXXFIFQN-MFTVYZFODP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1636 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1636 $$$$ 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 > 55246 > 20487 > 40487 > 42_GEOGSE_v1a > C9H11F2N3O4 > 263.1981 > defined organic > parent > tested chemical > Gemcitabine > 95058-81-4 > single chemical compound > stereochem > 2'-deoxy-2',2'-difluorocytidine > FC1(F)[C@@H](O[C@H](CO)[C@H]1O)N(C=CC(N)=N2)C2=O > FC1(F)[C@@H](O[C@H](CO)[C@H]1O)N(C=CC(N)=N2)C2=O > 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 > SDUQYLNIPVEERB-NXUZUIIMDQ > 20080429 > microarray > Treatment > GSE8465;GSE4127;GSE2373;GSE2352;GSE4056;GSE4937 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2373;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4937 $$$$ 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 > 55247 > 1480 > 21480 > 43_GEOGSE_v1a > C27H29NO11 > 543.5193 > defined organic > parent > tested chemical > Doxorubicin (DOX) > 23214-92-8 > single chemical compound > adriamycin; stereochem > (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 > 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 > 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 > 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 > AOJJSUZBOXZQNB-TZSSRYMLBG > 20080429 > microarray > Treatment > GSE8465;GSE763;GSE6930;GSE3178;GSE6304;GSE3362;GSE8858;GSE1647;GSE2715;GSE2238;GSE2965;GSE12142 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE763;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3362;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1647;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2715;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2965;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12142 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.3300 -2.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 55248 > 4983 > 24983 > 44_GEOGSE_v1a > H4Cl2N2Pt > 298.0352 > inorganic > tested chemical > Cisplatin > 15663-27-1 > single chemical compound > cis-Diaminedichloroplatinum > N[Pt](N)(Cl)Cl > InChI=1/2ClH.2H2N.Pt/h2*1H;2*1H2;/q;;2*-1;+4/p-2/f2Cl.2H2N.Pt/h2*1h;;;/q2*-1;3m/rCl2H4N2Pt/c1-5(2,3)4/h3-4H2 > DQLATGHUWYMOKM-WAYXSSOJCV > 20080429 > microarray > Treatment > GSE8465;GSE4127;GSE6410;GSE2999;GSE2182;GSE2224;GSE8057;GSE6206;GSE8287;GSE8858;GSE7563 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2999;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8287;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7563 $$$$ 32 37 0 0 1 0 0 0 0 0999 V2000 3.4329 -7.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -5.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4329 -8.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6084 -6.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -6.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7839 -7.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2886 -9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2286 -5.0661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7839 -4.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -6.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2286 -7.2403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6084 -9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -8.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9776 -6.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -7.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -6.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -8.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -6.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -10.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 -7.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1752 -8.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -3.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7813 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9658 -3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 -1.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4028 -2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9554 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 19 1 1 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 1 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 1 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 1 0 0 0 6 12 1 0 0 0 0 6 22 1 1 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 1 0 0 0 9 10 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 6 0 0 0 15 18 1 0 0 0 0 15 17 1 1 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > 55249 > 21063 > 41063 > 45_GEOGSE_v1a > C24H32O5 > 400.5079 > defined organic > parent > tested chemical > Marinobufagenin (MBG) > 470-42-8 > single chemical compound > stereochem > (3beta,5beta,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide > O[C@@H]4C[C@]5(O)[C@@](CC4)(C)[C@]1([H])[C@](CC5)([H])[C@]23[C@]([C@@H]([C@@](C=C6)=COC6=O)C[C@]([H])2O3)(C)CC1 > O[C@@H]4C[C@]5(O)[C@@](CC4)(C)[C@]1([H])[C@](CC5)([H])[C@]23[C@]([C@@H]([C@@](C=C6)=COC6=O)C[C@]([H])2O3)(C)CC1 > InChI=1/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 > JMNQTHQLNRILMH-OBBGIPBRBU > 20080429 > microarray > Treatment > GSE9806 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9806 $$$$ 33 35 0 0 1 0 0 0 0 0999 V2000 6.9206 -2.6885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9206 -4.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7758 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -4.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6180 -2.6885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6180 -4.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0783 -2.0196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0783 -4.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55250 > 3091 > 34642 > 46_GEOGSE_v1a > C21H43N5O7 > 477.5954 > defined organic > parent > representative component in mixture > Gentamicin > 1403-66-3 > mixture or formulation > mixture of gentamicins; usually including C1 [26098-04-4]; C1a [25876-10-2]; C2 [25876-11-3]; structure shown C1; stereochem > (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 > 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 > 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 > 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 > CEAZRRDELHUEMR-URQXQFDEBJ > 20080429 > microarray > Treatment > GSE1393;GSE7188 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1393;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7188 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 0.8593 0.0601 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 0.0000 0.0194 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.9397 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55251 > 20681 > 40681 > 47_GEOGSE_v1a > Cl2Mn > 125.844 > inorganic > tested chemical > Manganese (II) chloride > 7773-01-5 > single chemical compound > manganese(2+) dichloride > [Mn+2].[Cl-].[Cl-] > InChI=1/2ClH.Mn/h2*1H;/q;;+2/p-2/f2Cl.Mn/h2*1h;/q2*-1;m > GLFNIEUTAYBVOC-OBJMFVKTCI > 20080429 > microarray > Treatment > GSE5079 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5079 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55252 > 36695 > 48_GEOGSE_v1a > no structure > no structure > Lipopolysaccharride (LPS) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9509;GSE5615;GSE5616;GSE1014;GSE4579;GSE5906;GSE8553;GSE8566;GSE8788;GSE2002;GSE10651;GSE1098;GSE1044;GSE7768;GSE7605;GSE7524;GSE7348;GSE4962;GSE4964;GSE3261;GSE367;GSE1038;GSE3491;GSE1658;GSE1459;GSE1405;GSE3148;GSE8608;GSE1871;GSE389;GSE1486;GSE3037;GSE6352;GSE2706;GSE9037 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4579;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8553;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8566;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8788;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2002;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10651;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1098;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1044;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7768;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7605;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7524;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7348;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3261;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE367;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1038;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3491;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1658;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1459;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1405;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3148;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8608;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE389;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3037;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6352;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2706;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9037 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55253 > 37159 > 49_GEOGSE_v1a > no structure > no structure > Interleukin-10 (IL-10) > 130068-27-8 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9509;GSE387 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE387 $$$$ 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 > 55254 > 21140 > 41140 > 50_GEOGSE_v1a > C27H22Cl2N4O > 489.3958 > defined organic > parent > tested chemical > tipifarnib > 192185-72-1 > single chemical compound > stereochem > 6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one > 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 > 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 > 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 > PLHJCIYEEKOWNM-HHHXNRCGBH > 20080429 > microarray > Media > GSE8970;GSE5122 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5122 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 2.7971 0.0084 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.2811 0.0671 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55255 > 235 > 20235 > 51_GEOGSE_v1a > CaCl2 > 110.984 > inorganic > tested chemical > Calcium chloride (CaCl2) > 10043-52-4 > single chemical compound > calcium dichloride > .[Cl-].[Ca+2].[Cl-] > InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1 > UXVMQQNJUSDDNG-HQDHFEKBCV > 20080429 > microarray > Media > GSE9516 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9516 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 12.5283 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3943 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2604 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6623 -2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 M END > 55256 > 12389 > 32389 > 52_GEOGSE_v1a > C15H26O > 222.3663 > defined organic > parent > representative isomer in mixture > farnesol > 4602-84-0 > mixture or formulation > mixture of (2E,6E)- [106-28-5] and (2E,6Z)- [3790-71-4] isomers; structure shown (2E,6E); stereochem > (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol > OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C > OC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C > InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ > CRDAMVZIKSXKFV-YFVJMOTDBO > 20080429 > microarray > Media > GSE10712;GSE6318 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10712;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6318 $$$$ 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 > 55257 > 17083 > 37083 > 53_GEOGSE_v1a > C52H72GdN5O14 > 1148.4032 > organometallic > tested chemical > motexafin gadolinium (MGd) > 156436-89-4 > single chemical compound > stereochem > 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 > 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 > 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+ > VAZLWPAHMORDGR-JBSGBYKDDG > 20080429 > microarray > Media > GSE2189;GSE2964 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2189;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2964 $$$$ 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 > 55258 > 16766 > 36766 > 54_GEOGSE_v1a > C15H20O4 > 264.3169 > defined organic > parent > tested chemical > Abscisic Acid (ABA) > 21293-29-8 > single chemical compound > stereochem > (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid > O[C@@](C(C)=C1)(/C=C/C(C)=C\C(O)=O)C(C)(C)CC1=O > O[C@@](C(C)=C1)(/C=C/C(C)=C\C(O)=O)C(C)(C)CC1=O > 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 > JLIDBLDQVAYHNE-MPLKMVHTDC > 20080429 > microarray > Media > GSE661;GSE7112;GSE5521;GSE6171;GSE6173;GSE4968;GSE8456;GSE3454 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE661;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7112;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5521;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6171;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4968;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8456;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3454 $$$$ 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 > 55259 > 656 > 20656 > 55_GEOGSE_v1a > C19H22O6 > 346.3744 > defined organic > parent > tested chemical > Gibberellin (GA) > 77-06-5 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > IXORZMNAPKEEDV-UTKWDUDXDX > 20080429 > microarray > Media > GSE661;GSE6150 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE661;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6150 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 3.8512 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -2.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 -1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > 55260 > 6 > 20006 > 56_GEOGSE_v1a > C8H9NO2 > 151.1626 > defined organic > parent > tested chemical > Acetaminophen (APAP) > 103-90-2 > single chemical compound > N-(4-hydroxyphenyl)acetamide > C1(=CC=C(C=C1)O)NC(C)=O > C1(=CC=C(C=C1)O)NC(C)=O > InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H > RZVAJINKPMORJF-BGGKNDAXCW > 20080429 > microarray > vehicle > GSE5594;GSE5593;GSE5595;GSE633;GSE5652;GSE4874;GSE5860;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5593;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5595;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5652;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4874;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5860;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55261 > 40819 > 57_GEOGSE_v1a > no structure > no structure > anti-Mullerian hormone > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10557 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10557 $$$$ 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 > 55262 > 21149 > 41149 > 58_GEOGSE_v1a > C17H11ClF3N3 > 349.7375 > defined organic > parent > tested chemical > VAF347 > NOCAS > single chemical compound > 4-(3-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine > FC(F)(F)C1=CC=C(NC2=NC=CC(C3=CC(Cl)=CC=C3)=N2)C=C1 > FC(F)(F)C1=CC=C(NC2=NC=CC(C3=CC(Cl)=CC=C3)=N2)C=C1 > 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 > XTKUZTBZRIJTFR-MPIMZMORCZ > 20080429 > microarray > Treatment > GSE10463 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10463 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 As 0 0 0 0 0 15 0 0 0 0 0 0 M END > 55263 > 3886 > 23886 > 59_GEOGSE_v1a > As > 74.9216 > inorganic > general form of chemical > Arsenic > 7440-38-2 > unspecified or multiple forms > arsenic > [As] > InChI=1/As > RQNWIZPPADIBDY-UHFFFAOYAR > 20080429 > microarray > Reference > GSE7967;GSE11056 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11056 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55264 > 40873 > 60_GEOGSE_v1a > no structure > no structure > Interleukin 2 (IL-2) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE8685 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55265 > 40514 > 61_GEOGSE_v1a > no structure > no structure > Interleukin-15 (IL-15) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE8685;GSE10403;GSE2059 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2059 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55266 > 40644 > 62_GEOGSE_v1a > no structure > no structure > Interleukin-21 (IL-21) > 251100-02-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE8685;GSE10403;GSE2059 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8685;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2059 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55267 > 40358 > 63_GEOGSE_v1a > no structure > no structure > Activin A (ActA) > 104625-48-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE9063;GSE5232 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9063;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5232 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55268 > 40847 > 64_GEOGSE_v1a > no structure > no structure > Environmental Tobacco Smoke (ETS) > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4234 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4234 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 8.1027 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0964 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2436 -0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9671 -1.9668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 -3.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -4.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 -3.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 -5.5623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -5.5623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -3.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 M END > 55269 > 3670 > 23670 > 65_GEOGSE_v1a > C13H8Cl2O4S > 331.1712 > defined organic > parent > tested chemical > Tienilic Acid (TA) > 40180-04-9 > single chemical compound > {[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic acid > C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1 > C2C=CSC=2C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1 > InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/f/h16H > AGHANLSBXUWXTB-WYUMXYHSCF > 20080429 > microarray > Reference > GSE8252 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8252 $$$$ 23 22 0 0 0 0 0 0 0 0999 V2000 3.5705 -3.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -5.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -3.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -5.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -1.1669 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9086 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3354 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5024 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6519 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8014 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9509 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2673 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4169 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1321 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 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 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 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 M END > 55270 > 14317 > 34317 > 66_GEOGSE_v1a > C21H38ClN > 339.9861 > defined organic > salt Cl > representative component in mixture > Benzalkonium chloride > 8001-54-5 > mixture or formulation > mixture of alkyldimethylbenzyl ammmonium chlorides; structure shown C12; ammonium > N-benzyl-N,N-dimethyldodecan-1-aminium chloride > C[N+](CCCCCCCCCCCC)(C)CC1=CC=CC=C1.[Cl-] > C[N+](CCCCCCCCCCCC)(C)CC1=CC=CC=C1 > InChI=1/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1/fC21H38N.Cl/h;1h/qm;-1 > JBIROUFYLSSYDX-QJFXSGAVCI > 20080429 > microarray > Treatment > GSE6712 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6712 $$$$ 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 > 55271 > 1185 > 21185 > 67_GEOGSE_v1a > C21H26O5 > 358.4281 > defined organic > parent > tested chemical > Prednisone (P) > 53-03-2 > single chemical compound > stereochem; tautomers > 17,21-dihydroxypregna-1,4-diene-3,11,20-trione > 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 > 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 > 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 > XOFYZVNMUHMLCC-ZPOLXVRWBN > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE2842 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2842 $$$$ 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 > 55272 > 2364 > 22364 > 68_GEOGSE_v1a > C19H30O2 > 290.4403 > defined organic > parent > tested chemical > Dihydrotestosterone (DHT) > 521-18-6 > single chemical compound > stereochem > (5alpha,17beta)-17-hydroxyandrostan-3-one > 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 > 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 > 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 > NVKAWKQGWWIWPM-ABEVXSGRBZ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1091;GSE4300;GSE4453;GSE4454;GSE3627;GSE3871;GSE8226;GSE6237;GSE9631 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1091;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4300;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4453;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3627;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6237;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9631 $$$$ 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 > 55273 > 20383 > 40383 > 69_GEOGSE_v1a > C15H12Cl2N4O > 335.188 > defined organic > parent > tested chemical > Adjudin > NOCAS > single chemical compound > 1-(2,4-dichlorobenzyl)-1H-indazole-3-carbohydrazide > O=C(NN)C1=NN(CC3=C(Cl)C=C(Cl)C=C3)C2=C1C=CC=C2 > O=C(NN)C1=NN(CC3=C(Cl)C=C(Cl)C=C3)C2=C1C=CC=C2 > 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 > VENCPJAAXKBIJD-LILDFLRNCC > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE5131 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5131 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55274 > 40853 > 70_GEOGSE_v1a > no structure > no structure > fractalkine (CX3CL1) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE7397 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7397 $$$$ 11 8 0 0 0 0 0 0 0 0999 V2000 1.3860 -1.8173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5334 -1.1473 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 -1.1473 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9908 -1.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -0.1078 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5005 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 M END > 55275 > 5948 > 25948 > 71_GEOGSE_v1a > Cr2K2O7 > 294.1846 > inorganic > tested chemical > Potassium dichromate > 7778-50-9 > single chemical compound > Potassium dichromate > [O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O.[K+].[K+] > InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1/rCr2O7.2K/c3-1(4,5)9-2(6,7)8;;/q-2;2*+1 > KMUONIBRACKNSN-VWCXDHSPAP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE3480;GSE6907;GSE3481 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3480;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3481 $$$$ 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 > 55276 > 36 > 40959 > 72_GEOGSE_v1a > C17H12O7 > 328.273 > defined organic > parent > tested chemical > Aflatoxin G1 > 1165-39-5 > single chemical compound > 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 > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > 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 > XWIYFDMXXLINPU-UHFFFAOYAD > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE10154;GSE10101 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10154;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10101 $$$$ 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 > 55277 > 384 > 20384 > 73_GEOGSE_v1a > C22H29FO5 > 392.4611 > defined organic > parent > tested chemical > dexamethasone > 50-02-2 > single chemical compound > stereochem; tautomers > (11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione > 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 > 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 > 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 > UREBDLICKHMUKA-CXSFZGCWBM > 20080429 > microarray > Treatment > GSE1424;GSE484;GSE4165;GSE10900;GSE2342;GSE1826;GSE2804;GSE6216;GSE9630;GSE4594;GSE4594;GSE9702;GSE1411;GSE564;GSE8858;GSE7683;GSE5463;GSE2428;GSE6155;GSE9035;GSE3339;GSE10311;GSE1815;GSE4917;GSE11249;GSE8546;GSE8383 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1424;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE484;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4165;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2342;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1826;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2804;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6216;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9630;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9702;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1411;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE564;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5463;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2428;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6155;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9035;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3339;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10311;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1815;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4917;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8383 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 2.3008 -3.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.9899 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -2.6601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 55278 > 1332 > 21332 > 74_GEOGSE_v1a > C6H12N2S4 > 240.4329 > defined organic > parent > tested chemical > Thiram > 137-26-8 > single chemical compound > [dithiobis(carbonothioylnitrilo)]tetramethane > S=C(N(C)C)SSC(=S)N(C)C > S=C(N(C)C)SSC(=S)N(C)C > InChI=1/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 > KUAZQDVKQLNFPE-UHFFFAOYAK > 20080429 > microarray > Media > GSE9337;GSE9463;GSE9336;GSE8718;GSE9326 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9463;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9336;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9326 $$$$ 11 9 0 0 0 0 0 0 0 0999 V2000 3.4626 -1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.3963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -3.3900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.0646 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.0713 -1.3963 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.9388 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 M END > 55279 > 1465 > 21465 > 75_GEOGSE_v1a > C4H6N2S4Zn > 275.7728 > organometallic > tested chemical > Zineb > 12122-67-7 > single chemical compound > zinc ethane-1,2-diylbis(dithiocarbamate) > S=C([S-])NCCNC([S-])=S.[Zn+2] > InChI=1/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Zn/h5-6H;/q-2;m > AMHNZOICSMBGDH-YQBLRJAQCZ > 20080429 > microarray > Media > GSE9337;GSE9320 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9320 $$$$ 11 9 0 0 0 0 0 0 0 0999 V2000 1.1542 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.1291 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.4609 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.9171 -3.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 0.0000 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 55280 > 794 > 20794 > 76_GEOGSE_v1a > C4H6MnN2S4 > 265.3019 > organometallic > tested chemical > Maneb > 12427-38-2 > single chemical compound > manganese(2+) ethane-1,2-diylbis(dithiocarbamate) > [Mn+2].[S-]C(=S)NCCNC(=S)[S-] > InChI=1/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2/fC4H6N2S4.Mn/h5-6H;/q-2;m > YKSNLCVSTHTHJA-QWYVYJHGCE > 20080429 > microarray > Reference > GSE9337;GSE9321 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9321 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.9898 -1.1504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -5.7586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -3.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 13 14 3 0 0 0 0 M END > 55281 > 319 > 20319 > 77_GEOGSE_v1a > C8Cl4N2 > 265.911 > defined organic > parent > tested chemical > TPN (chlorothalonil) > 1897-45-6 > single chemical compound > 2,4,5,6-tetrachloroisophthalonitrile > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N > InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 > CRQQGFGUEAVUIL-UHFFFAOYAB > 20080429 > microarray > Combination_Treatment > GSE9337;GSE9322 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9322 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -4.6072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -4.6072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -2.3036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 55282 > 1106 > 21106 > 78_GEOGSE_v1a > C6HCl5O > 266.3365 > defined organic > parent > tested chemical > Pentachlotophenol (PCP) > 87-86-5 > single chemical compound > pentachlorophenol > OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl > OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl > InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H > IZUPBVBPLAPZRR-UHFFFAOYAG > 20080429 > microarray > Combination_Treatment > GSE9337;GSE3445;GSE5604;GSE9323 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9323 $$$$ 17 19 0 0 0 0 0 0 0 0999 V2000 6.8900 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6967 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -3.1548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55283 > 12359 > 32359 > 79_GEOGSE_v1a > C14H15N3 > 225.289 > defined organic > parent > tested chemical > cyprodinil > 121552-61-2 > single chemical compound > 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > CC1=NC(NC3=CC=CC=C3)=NC(C2CC2)=C1 > InChI=1/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)/f/h16H > HAORKNGNJCEJBX-WYUMXYHSCD > 20080429 > microarray > Combination_Treatment > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 7.6835 -2.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 -2.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3255 -3.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6717 -1.1598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6406 -3.4172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7264 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3551 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2723 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -2.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -3.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -1.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -2.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 55284 > 21019 > 41019 > 80_GEOGSE_v1a > C18H35NO > 281.4766 > defined organic > parent > tested chemical > dodemorph > 1593-77-7 > single chemical compound > 4-cyclododecyl-2,6-dimethylmorpholine > CC1OC(C)CN(C2CCCCCCCCCCC2)C1 > CC1OC(C)CN(C2CCCCCCCCCCC2)C1 > InChI=1/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 > JMXKCYUTURMERF-UHFFFAOYAH > 20080429 > microarray > Media > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 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 > 55285 > 14601 > 34601 > 81_GEOGSE_v1a > C20H33NO > 303.4821 > defined organic > parent > tested chemical > fenpropimorph > 67564-91-4 > single chemical compound > mixture (2R,S;6R,S) [67306-03-0]; stereochem > (2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine > CC(C)(C)C(C=C2)=CC=C2CC(C)CN1C[C@@H](C)O[C@@H](C)C1 > CC(C)(C)C(C=C2)=CC=C2CC(C)CN1C[C@@H](C)O[C@@H](C)C1 > 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+ > RYAUSSKQMZRMAI-ALOPSCKCBN > 20080429 > microarray > Reference > GSE2412;GSE4669 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4669 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.7411 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -2.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 -4.6156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0777 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 M END > 55286 > 12549 > 32549 > 82_GEOGSE_v1a > C14H17Cl2NO2 > 302.1963 > defined organic > parent > tested chemical > fenhexamid > 126833-17-8 > single chemical compound > N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > O=C(NC2=C(Cl)C(Cl)=C(O)C=C2)C1(C)CCCCC1 > InChI=1/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)/f/h17H > VDLGAVXLJYLFDH-HCKMINDGCN > 20080429 > microarray > Treatment > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 4.0302 -2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6620 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -5.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -5.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -6.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -2.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 19 2 0 0 0 0 3 12 2 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 13 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 17 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 55287 > 12390 > 32390 > 83_GEOGSE_v1a > C17H12Cl2N2O > 331.196 > defined organic > parent > tested chemical > fenarimol > 60168-88-9 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > OC(C2=CN=CN=C2)(C3=CC=C(Cl)C=C3)C1=CC=CC=C1Cl > InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H > NHOWDZOIZKMVAI-UHFFFAOYAN > 20080429 > microarray > Reference > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 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 > 55288 > 3897 > 23897 > 84_GEOGSE_v1a > C14H16ClN3O2 > 293.7487 > defined organic > parent > tested chemical > triadimefon > 43121-43-3 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one > CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 > CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 > 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 > WURBVZBTWMNKQT-UHFFFAOYAV > 20080429 > microarray > Reference > GSE2412;GSE10408;GSE10410;GSE10409;GSE9387 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10408;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 5.7691 -2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -2.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -4.6926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -4.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -2.6867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3187 -4.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -4.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -6.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 -0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -4.0209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -2.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2011 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 7 12 2 0 0 0 0 8 16 2 0 0 0 0 10 11 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 15 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55289 > 4151 > 24151 > 85_GEOGSE_v1a > C14H14Cl2N2O > 297.1798 > defined organic > parent > tested chemical > imazalil > 35554-44-0 > single chemical compound > 1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2 > InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 > PZBPKYOVPCNPJY-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE2412;GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 6.8815 -8.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -3.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.6616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3860 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -4.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -6.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -6.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 55290 > 12548 > 32548 > 86_GEOGSE_v1a > C19H17ClN4 > 336.8181 > defined organic > parent > tested chemical > fenbuconazole > 114369-43-6 > single chemical compound > 4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > ClC1=CC=C(CCC(C#N)(CN3N=CN=C3)C2=CC=CC=C2)C=C1 > InChI=1/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 > RQDJADAKIFFEKQ-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 8.0969 -1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -7.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -5.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 -3.7448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -6.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -8.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -2.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3519 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1211 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -4.0181 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -8.0159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -5.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.3562 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 11 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 55291 > 4270 > 24270 > 87_GEOGSE_v1a > C15H16Cl3N3O2 > 376.6654 > defined organic > parent > tested chemical > prochloraz > 67747-09-5 > single chemical compound > N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide > O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2 > O=C(N(CCOc1c(Cl)cc(Cl)cc1Cl)CCC)n2ccnc2 > InChI=1/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 > TVLSRXXIMLFWEO-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE2412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2412 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 4.6084 -1.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 55292 > 1427 > 21427 > 88_GEOGSE_v1a > C3H7NO2 > 89.0932 > defined organic > parent > tested chemical > Urethane > 51-79-6 > single chemical compound > ethyl carbamate > NC(=O)OCC > NC(=O)OCC > InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2 > JOYRKODLDBILNP-LGEMBHMGCP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE7269;GSE7244;GSE7258 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7269;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7244;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7258 $$$$ 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 > 55293 > 20599 > 40599 > 89_GEOGSE_v1a > C53H83NO14 > 958.2244 > defined organic > parent > tested chemical > RAD001 > 159351-69-6 > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > HKVAMNSJSFKALM-GKUWKFKPBE > 20080429 > microarray > Combination_Treatment > GSE1413;GSE6610 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1413;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6610 $$$$ 14 13 0 0 1 0 0 0 0 0999 V2000 1.1505 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -1.3234 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6535 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1505 -4.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.3252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6088 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -4.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -6.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -4.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 55294 > 20956 > 40956 > 90_GEOGSE_v1a > C9H17NO4 > 203.2356 > defined organic > parent > tested chemical > acetyl-L-carnitine (ALCAR) > 3040-38-8 > single chemical compound > stereochem > (3R)-3-(acetyloxy)-4-(trimethylammonio)butanoate > [O-]C(C[C@@H](OC(C)=O)C[N+](C)(C)C)=O > [O-]C(C[C@@H](OC(C)=O)C[N+](C)(C)C)=O > InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 > RDHQFKQIGNGIED-MRVPVSSYBU > 20080429 > microarray > Treatment > GSE4977 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4977 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55295 > 40513 > 91_GEOGSE_v1a > no structure > no structure > Interleukin-13 (IL-13) > 148157-34-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE481;GSE1438;GSE805;GSE4804 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE481;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE805;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4804 $$$$ 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 > 55296 > 16709 > 36709 > 92_GEOGSE_v1a > C39H54N10O14S > 918.9697 > defined organic > parent > tested chemical > Alpha-amanitin > 23109-05-9 > single chemical compound > stereochem > 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 > 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 > 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 > 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 > CIORWBWIBBPXCG-ZRJPYZIQDX > 20080429 > microarray > Reference > GSE5453 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5453 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 2.6638 -3.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6523 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6523 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 55297 > 5703 > 25703 > 93_GEOGSE_v1a > C11H7NS > 185.245 > defined organic > parent > tested chemical > Alpha-naphtylisothiocyanate (ANIT) > 551-06-4 > single chemical compound > 1-isothiocyanatonaphthalene > N(=C=S)c1cccc2ccccc12 > N(=C=S)c1cccc2ccccc12 > InChI=1/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H > JBDOSUUXMYMWQH-UHFFFAOYAA > 20080429 > microarray > Reference > GSE900;GSE2187;GSE5509;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6823 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8302 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6823 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5206 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 55298 > 1857 > 33836 > 94_GEOGSE_v1a > C15H24O > 220.3505 > defined organic > parent > tested chemical > 4-nonylphenol (4-NP) > 104-40-5 > single chemical compound > 4-nonylphenol > CCCCCCCCCC1=CC=C(O)C=C1 > CCCCCCCCCC1=CC=C(O)C=C1 > InChI=1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 > IGFHQQFPSIBGKE-UHFFFAOYAO > 20080429 > microarray > Reference > GSE1083;GSE5200;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1083;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55299 > 24043 > 95_GEOGSE_v1a > no structure > no structure > Diesel Exhaust (DE) > NOCAS > mixture or formulation > complex mixture of airborne particles and gases > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9383 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9383 $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 3.4545 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -1.9996 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3052 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 -1.1293 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 55300 > 17672 > 41142 > 96_GEOGSE_v1a > C4H7NaO2 > 110.0869 > defined organic > salt Na > representative component in mixture > TPA/BA (sodium butyrate) > NOCAS > mixture or formulation > mixture of Tetradecanoyl phorbol acetate (TPA) [16561-29-8] and sodium butyrate (BA) [156-54-7]; structure shown sodium butyrate > sodium butyrate > O=C(CCC)[O-].[Na+] > O=C(CCC)O > InChI=1/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/fC4H7O2.Na/q-1;m > MFBOGIVSZKQAPD-LEABBCRSCN > 20080429 > microarray > Treatment > GSE5450 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5450 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 3.4629 -3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -3.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -3.7263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -1.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -1.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -2.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -5.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -5.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -7.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -7.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -7.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -7.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -7.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 55301 > 21032 > 41032 > 97_GEOGSE_v1a > C9H13N5O4 > 255.2306 > defined organic > parent > tested chemical > ganciclovir > 82410-32-0 > single chemical compound > 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one > O=C1C2=C(N(COC(CO)CO)C=N2)N=C(N)N1 > O=C1C2=C(N(COC(CO)CO)C=N2)N=C(N)N1 > InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/f/h13H,10H2 > IRSCQMHQWWYFCW-GLQJTRGQCA > 20080429 > microarray > Reference > GSE5450 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5450 $$$$ 24 26 0 0 1 0 0 0 0 0999 V2000 10.8740 -4.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5908 -4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 -5.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -3.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2964 -4.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1438 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -3.5993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1973 -3.2513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 -5.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -3.8494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0330 -4.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -2.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -2.9360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5248 -1.9464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7427 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0367 -2.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 55302 > 2602 > 22602 > 98_GEOGSE_v1a > C16H19N3O4S > 349.4048 > defined organic > parent > tested chemical > Ampicillin (Amp) > 69-53-4 > single chemical compound > stereochem > (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C > O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C > InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1/f/h18,22H > AVKUERGKIZMTKX-KXDAXDHGDU > 20080429 > microarray > Reference > GSE4357;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55303 > 40834 > 99_GEOGSE_v1a > no structure > no structure > Cordceps sinensis extract > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3000 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3000 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 55304 > 11903 > 31903 > 100_GEOGSE_v1a > C6H5NO2 > 123.1094 > defined organic > parent > tested chemical > Picolinic Acid > 98-98-6 > single chemical compound > pyridine-2-carboxylic acid > OC(C1=CC=CC=N1)=O > OC(C1=CC=CC=N1)=O > InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/f/h8H > SIOXPEMLGUPBBT-FZOZFQFYCH > 20080429 > microarray > Reference > GSE4274 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4274 $$$$ 24 28 0 0 1 0 0 0 0 0999 V2000 2.2013 -3.7897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2493 -4.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2013 -2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -3.7897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2493 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -5.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -5.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -5.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -6.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -3.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -6.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -0.0132 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 6.5909 -2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -4.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -5.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 1 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 1 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 6 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 7 23 1 1 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 55305 > 3349 > 23349 > 101_GEOGSE_v1a > C19H21NO4 > 327.3743 > defined organic > parent > tested chemical > Naloxone (NLX) > 465-65-6 > single chemical compound > stereochem; tautomers > (5alpha)-3,14-dihydroxy-17-prop-2-en-1-yl-4,5-epoxymorphinan-6-one > O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C > O[C@@]1(CCC4=O)[C@@]([C@H]4OC2=C5O)(CC3)C2=C(C=C5)C[C@H]1N3CC=C > InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 > UZHSEJADLWPNLE-GRGSLBFTBH > 20080429 > microarray > Media > GSE6479;GSE6578 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6479;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6578 $$$$ 22 26 0 0 1 0 0 0 0 0999 V2000 2.2902 -3.9365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2902 -2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55306 > 3336 > 23336 > 102_GEOGSE_v1a > C17H19NO3 > 285.3377 > defined organic > parent > tested chemical > Morphine (MOR) > 57-27-2 > single chemical compound > stereochem > (5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol > OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1 > OC1=C3C([C@]([C@H]4O3)5[C@](C=C[C@@H]4O)([H])[C@H](N(C)CC5)C2)=C2C=C1 > 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 > BQJCRHHNABKAKU-KBQPJGBKBH > 20080429 > microarray > Treatment > GSE6479;GSE7762 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6479;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7762 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55307 > 40912 > 103_GEOGSE_v1a > no structure > no structure > Semaphorin3A (Sema3a) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9738;GSE9739;GSE9740 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9738;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9739;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9740 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 2.0019 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -4.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 M END > 55308 > 20930 > 40930 > 104_GEOGSE_v1a > C6H6O3 > 126.11 > defined organic > parent > tested chemical > 1,2,4-benzenetriol > 533-73-3 > single chemical compound > benzene-1,2,4-triol > OC1=CC=C(O)C=C1O > OC1=CC=C(O)C=C1O > InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H > GGNQRNBDZQJCCN-UHFFFAOYAX > 20080429 > microarray > Treatment > GSE7664 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7664 $$$$ 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 > 55309 > 20628 > 40628 > 105_GEOGSE_v1a > C18H32O2 > 280.4455 > defined organic > parent > tested chemical > trans 10, cis 12 conjugated linoleic acid > 2420-56-6 > single chemical compound > stereochem > (10E,12Z)-octadeca-10,12-dienoic acid > O=C(O)CCCCCCCC/C=C/C=C\CCCCC > O=C(O)CCCCCCCC/C=C/C=C\CCCCC > 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 > GKJZMAHZJGSBKD-RJZCTWRVDN > 20080429 > microarray > Treatment > GSE1580;GSE1594;GSE6518;GSE8683;GSE4671;GSE11384 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1580;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1594;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6518;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4671;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11384 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55310 > 40851 > 106_GEOGSE_v1a > no structure > no structure > Fibronectin > 98725-78-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10227;GSE10230 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10227;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10230 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55311 > 40879 > 107_GEOGSE_v1a > no structure > no structure > Lipoprotein(a) (LPA) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10226;GSE10230 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10230 $$$$ 23 26 0 0 1 0 0 0 0 0999 V2000 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 > 55312 > 14162 > 34162 > 108_GEOGSE_v1a > C19H24O2 > 284.3927 > defined organic > parent > tested chemical > R1881 > 965-93-5 > single chemical compound > stereochem > (17beta)-17-hydroxy-17-methylestra-4,9,11-trien-3-one > O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)C=C1 > O=C2C=C3C(CC2)=C1[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)C=C1 > 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 > CCCIJQPRIXGQOE-XWSJACJDBS > 20080429 > microarray > Reference > GSE4300;GSE4454;GSE5345;GSE5507;GSE5508;GSE4027;GSE3451 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4300;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5508;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3451 $$$$ 34 38 0 0 1 0 0 0 0 0999 V2000 9.2275 -4.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0726 -4.3054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9178 -4.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7630 -4.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -4.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -6.3011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4533 -6.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -8.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -8.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -8.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -6.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3711 -4.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3711 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -2.3097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0726 -2.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -6.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -6.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -6.3011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7630 -6.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -8.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -8.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -3.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -3.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -10.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8777 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2120 -1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -5.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 1 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 6 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 20 1 0 0 0 0 6 25 1 1 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 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 15 29 1 6 0 0 0 15 31 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 1 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 M END > 55313 > 20993 > 40993 > 109_GEOGSE_v1a > C29H38O4 > 450.6096 > defined organic > parent > tested chemical > Celastrol > 34157-83-0 > single chemical compound > stereochem; tautomers > (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid > OC4=C(C)C3=CC=C2[C@@](C3=CC4=O)(C)CC[C@@]1(C)[C@@]5([H])[C@@](CC[C@]([C@@](O)=O)(C)C5)(C)CC[C@@]12C > OC4=C(C)C3=CC=C2[C@@](C3=CC4=O)(C)CC[C@@]1(C)[C@@]5([H])[C@@](CC[C@]([C@@](O)=O)(C)C5)(C)CC[C@@]12C > InChI=1/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1/f/h32H > KQJSQWZMSAGSHN-VBAZPSTBDQ > 20080429 > microarray > Treatment > GSE5507;GSE5505;GSE5608 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5505;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5608 $$$$ 35 40 0 0 1 0 0 0 0 0999 V2000 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 > 55314 > 21033 > 41033 > 110_GEOGSE_v1a > C28H34O7 > 482.5654 > defined organic > parent > tested chemical > Gedunin > 2753-30-2 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > YJXDGWUNRYLINJ-POZBICLPBP > 20080429 > microarray > Media > GSE5508;GSE5506 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5508;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5506 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55315 > 40926 > 111_GEOGSE_v1a > no structure > no structure > VEGF-A (vascular endothelial growth factor-A) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Media > GSE837 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE837 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55316 > 36699 > 112_GEOGSE_v1a > no structure > no structure > PIGF (placental growth factor) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Media > GSE837 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE837 $$$$ 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 > 55317 > 21134 > 41134 > 113_GEOGSE_v1a > C22H27FN4O2 > 398.4738 > defined organic > parent > tested chemical > Sunitinib (SU11248) > 557795-19-4 > single chemical compound > stereochem > 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 > O=C(NCCN(CC)CC)C1C(C)=C(/C=C3/C2=CC(F)=CC=C2NC3=O)N=C1C > O=C(NCCN(CC)CC)C1C(C)=C(/C=C3/C2=CC(F)=CC=C2NC3=O)N=C1C > 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 > WZIXOZNAMZUGQS-IUQVRHKZDX > 20080429 > microarray > Treatment > GSE6929 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6929 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55318 > 40820 > 114_GEOGSE_v1a > no structure > no structure > native antithrombin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3956 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55319 > 41165 > 115_GEOGSE_v1a > no structure > no structure > cleaved antithrombin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3956 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55320 > 41166 > 116_GEOGSE_v1a > no structure > no structure > latent anthrombin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3956 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3956 $$$$ 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 > 55321 > 20464 > 40464 > 117_GEOGSE_v1a > C43H53NO14 > 807.8792 > defined organic > parent > tested chemical > Docetaxel > 114977-28-5 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > ZDZOTLJHXYCWBA-ZNTUMJQLDY > 20080429 > microarray > Treatment > GSE4127;GSE8325;GSE6434;GSE6434;GSE4056;GSE6861;GSE349;GSE350;GSE4173;GSE5149 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8325;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE349;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE350;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5149 $$$$ 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 > 55322 > 3413 > 23413 > 118_GEOGSE_v1a > C47H51NO14 > 853.9061 > defined organic > parent > tested chemical > Paclitaxel > 33069-62-4 > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > RCINICONZNJXQF-GXKQXQCDDN > 20080429 > microarray > Treatment > GSE4127;GSE2182;GSE5337;GSE9455;GSE4173;GSE11552;GSE11550 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9455;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4173;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11550 $$$$ 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 > 55323 > 20640 > 40640 > 119_GEOGSE_v1a > C45H54N4O8 > 778.9323 > defined organic > parent > tested chemical > Vinorelbine > 71486-22-1 > single chemical compound > stereochem > 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 > 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 > 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 > 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 > GBABOYUKABKIAF-IELIFDKJBG > 20080429 > microarray > Treatment > GSE4127 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -2.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 55324 > 634 > 20634 > 120_GEOGSE_v1a > C4H3FN2O2 > 130.0772 > defined organic > parent > tested chemical > 5-Fluorouracil (5-FU) > 51-21-8 > single chemical compound > 5-fluoropyrimidine-2,4(1H,3H)-dione > O=C1C(=CNC(=O)N1)F > O=C1C(=CNC(=O)N1)F > InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H > GHASVSINZRGABV-ZDKSUBDRCT > 20080429 > microarray > Treatment > GSE4127;GSE763;GSE3964;GSE995;GSE2182;GSE2584;GSE1559;GSE6861;GSE1647;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE763;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2584;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1559;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1647;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 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 > 55325 > 20399 > 40399 > 121_GEOGSE_v1a > C22H20N2O5 > 392.4046 > defined organic > parent > tested chemical > SN38 > 86639-52-3 > single chemical compound > stereochem; tautomers > (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione > O=C1N3C(C2=NC(C=CC(O)=C5)=C5C(CC)=C2C3)=CC([C@@](CC)4O)=C1COC4=O > O=C1N3C(C2=NC(C=CC(O)=C5)=C5C(CC)=C2C3)=CC([C@@](CC)4O)=C1COC4=O > 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 > FJHBVJOVLFPMQE-QFIPXVFZBM > 20080429 > microarray > Treatment > GSE4127 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127 $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -1.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -3.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -3.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -2.3030 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 M END > 55326 > 20439 > 40439 > 122_GEOGSE_v1a > C6H12N2O4Pt > 371.2545 > organometallic > tested chemical > Carboplatin > 41575-94-4 > single chemical compound > diammine[cyclobutane-1,1-dicarboxylato(2-)-k2O1,O1]platinum > O=C(O[Pt]O2)C1(CCC1)C2=O.N.N > InChI=1/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2/fC6H6O4.2H3N.Pt/q-2;;;m > OLESAACUTLOWQZ-DRGNIJNRCF > 20080429 > microarray > Treatment > GSE4127;GSE8858;GSE8858;GSE7035 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7035 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55327 > 40511 > 123_GEOGSE_v1a > no structure > no structure > Interferon-gamma (IFN-gamma) > 82115-62-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3319;GSE10206;GSE3920;GSE5054;GSE2813;GSE440;GSE1552;GSE4962;GSE569;GSE369;GSE6092;GSE1132;GSE1925;GSE8521;GSE384;GSE1815;GSE1432 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5054;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2813;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE369;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6092;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8521;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE384;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1815;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1432 $$$$ 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 > 55328 > 3300 > 23300 > 124_GEOGSE_v1a > C22H30O5 > 374.4706 > defined organic > parent > tested chemical > Methylprednisolone (MP) > 83-43-2 > single chemical compound > stereochem; tautomers > (6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione > [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 > [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 > 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 > VHRSUDSXCMQTMA-PJHHCJLFBP > 20080429 > microarray > Treatment > GSE633;GSE487;GSE490;GSE1721;GSE5101 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE487;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1721;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5101 $$$$ 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 > 55329 > 740 > 20740 > 125_GEOGSE_v1a > C19H16ClNO4 > 357.7876 > defined organic > parent > tested chemical > Indomethacin > 53-86-1 > single chemical compound > [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid > CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O > CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O > 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 > CGIGDMFJXJATDK-QWOVJGMICU > 20080429 > microarray > Treatment > GSE633;GSE8858;GSE2676 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.3052 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -3.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0681 -1.3370 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2207 -2.0009 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0681 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -5.3296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -5.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -5.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 -6.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END > 55330 > 21084 > 41084 > 126_GEOGSE_v1a > C13H18N2O5S > 314.3574 > defined organic > parent > tested chemical > NS398 > 123653-11-2 > single chemical compound > N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide > [O-][N+](C1=CC(OC2CCCCC2)=C(NS(=O)(C)=O)C=C1)=O > [O-][N+](C1=CC(OC2CCCCC2)=C(NS(=O)(C)=O)C=C1)=O > InChI=1/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3 > KTDZCOWXCWUPEO-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE633 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55331 > 40874 > 127_GEOGSE_v1a > no structure > no structure > Interleukin-1 receptor agonist (IL-1ra) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE633 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55332 > 40923 > 128_GEOGSE_v1a > no structure > no structure > Tumor Necrosis Factor Receptor (TNFR) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE633 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE633 $$$$ 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 > 55333 > 12325 > 32325 > 129_GEOGSE_v1a > C28H40N2O9 > 548.6252 > defined organic > parent > representative component in mixture > Antimycin A > 1397-94-0 > mixture or formulation > mixture of antimycin A1; A2; A3 and A4; structure shown A1; stereochem > (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 > 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 > 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 > 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 > UIFFUZWRFRDZJC-MBZNLELHDN > 20080429 > microarray > Treatment > GSE7994;GSE4141;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7994;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4141;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55334 > 40512 > 130_GEOGSE_v1a > no structure > no structure > Interleukin-10 (IL-10) > 350590-73-7 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE1108;GSE7095 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1108;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7095 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 2.2938 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.6686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5140 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6833 -2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8228 -2.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6833 -4.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9921 -2.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55335 > 21133 > 41133 > 131_GEOGSE_v1a > C14H20N2O3 > 264.3202 > defined organic > parent > tested chemical > suberoylanilide hydroxamic acid (vorinostat) > 149647-78-9 > single chemical compound > N-hydroxy-N'-phenyloctanediamide > O=C(CCCCCCC(NO)=O)NC1=CC=CC=C1 > O=C(CCCCCCC(NO)=O)NC1=CC=CC=C1 > InChI=1/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/f/h15-16H > WAEXFXRVDQXREF-LUXCBXFACF > 20080429 > microarray > Reference > GSE10089;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 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 > 55336 > 3582 > 23582 > 132_GEOGSE_v1a > C51H79NO13 > 914.1719 > defined organic > parent > tested chemical > Rapamycin (Sirolimus) > 53123-88-9 > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > QFJCIRLUMZQUOT-HPLJOQBZBU > 20080429 > microarray > Reference > GSE7344;GSE1743;GSE5337;GSE5820;GSE1944;GSE5824;GSE3469;GSE3468;GSE5822;GSE5821;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7344;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5337;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5820;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1944;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5824;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3469;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3468;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5822;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5821;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 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 > 55337 > 20418 > 40418 > 133_GEOGSE_v1a > C59H91N7O14 > 1122.3923 > defined organic > parent > tested chemical > Aplidin > 137219-37-5 > single chemical compound > stereochem; tautomers > 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 > 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 > 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 > 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 > RZFJKZZAZSUBCF-SMJAOMJRDS > 20080429 > microarray > Reference > GSE5681 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5681 $$$$ 7 4 0 0 0 0 0 0 0 0999 V2000 5.8850 -2.7542 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3359 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.9841 -1.3359 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -1.3359 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9841 -2.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > 55338 > 12047 > 32047 > 134_GEOGSE_v1a > HAsNa2O4 > 185.9067 > inorganic > tested chemical > Sodium arsenate As(III) > 7778-43-0 > single chemical compound > disodium hydrogen arsenate > O=[As](O)([O-])[O-].[Na+].[Na+] > InChI=1/AsH3O4.2Na/c2-1(3,4)5;;/h(H3,2,3,4,5);;/q;2*+1/p-2/fAsHO4.2Na/h2H;;/q-2;2m > IHZDYHDJAVUIBH-OQPONVJGCW > 20080429 > microarray > Reference > GSE6129;GSE4471 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6129;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4471 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 1.4000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.3958 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.3958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2883 1.4463 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 M END > 55339 > 102 > 20102 > 135_GEOGSE_v1a > AsH2NaO4 > 163.9248 > inorganic > tested chemical > Sodium Arsenate > 7631-89-2 > single chemical compound > sodium dihydrogen arsenate > O=[As](O)([O-])O.[Na+] > InChI=1/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1/fAsH2O4.Na/h2-3H;/q-1;m > XCVRTGQHVBWRJB-FUQJSXIUCM > 20080429 > microarray > Treatment > GSE3412 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3412 $$$$ 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 > 55340 > 20968 > 40968 > 136_GEOGSE_v1a > C41H46N10O8S > 838.9311 > defined organic > parent > tested chemical > Argyrin A > NOCAS > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > MUGFCEZBEXSTOD-QIJRIZETDG > 20080429 > microarray > Treatment > GSE8565;GSE8565 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8565;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8565 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55341 > 40469 > 137_GEOGSE_v1a > no structure > no structure > Epidermal Growth Factor (EGF) > 62229-50-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5282;GSE1123;GSE8967;GSE6462;GSE6521 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5282;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6521 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55342 > 40481 > 138_GEOGSE_v1a > no structure > no structure > fibroblast growth factor-2 (FGF2) > 103107-01-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6675;GSE5435;GSE5437;GSE5436 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6675;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5435;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5437;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5436 $$$$ 35 36 0 0 1 0 0 0 0 0999 V2000 6.8758 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 -3.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0339 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 -3.3052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1919 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3258 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4839 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6999 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0919 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8338 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6178 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2258 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5419 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9339 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7758 -3.3052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3839 -3.3052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9919 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9919 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1258 -3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3839 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7758 -1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -0.0483 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 7 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 13 1 0 0 0 0 6 14 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 9 15 1 1 0 0 0 9 31 1 6 0 0 0 11 32 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 30 1 6 0 0 0 25 29 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 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 M END > 55343 > 21167 > 41167 > 139_GEOGSE_v1a > C31H52O4 > 488.7422 > defined organic > parent > tested chemical > aTEA > NOCAS > single chemical compound > stereochem > ({(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}oxy)acetic acid > OC(COC1=C(C)C2=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC2)C(C)=C1C)=O > OC(COC1=C(C)C2=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC2)C(C)=C1C)=O > InChI=1/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1/f/h32H > LCFWOFKPFDWYLR-YHXHKKJIDA > 20080429 > microarray > Treatment > GSE7304 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7304 $$$$ 16 18 0 0 0 0 0 0 0 0999 V2000 2.0761 -7.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -6.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -5.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -7.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -8.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -6.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -7.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -4.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > 55344 > 15175 > 35175 > 140_GEOGSE_v1a > C10H9N5O > 215.2114 > defined organic > parent > tested chemical > Cytokinin > 525-79-1 > single chemical compound > tautomers > N-(2-furylmethyl)-1H-purin-6-amine > C12=NC=NC1=C(NCC3=CC=CO3)NC=N2 > C12=NC=NC1=C(NCC3=CC=CO3)NC=N2 > InChI=1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)/f/h11,14H > QANMHLXAZMSUEX-YWZGMMCPCZ > 20080429 > microarray > Treatment > GSE5698;GSE6832;GSE1201 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5698;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6832;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1201 $$$$ 37 40 0 0 1 0 0 0 0 0999 V2000 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 > 55345 > 21146 > 41146 > 141_GEOGSE_v1a > C28H48O4 > 448.6783 > defined organic > parent > tested chemical > typhasterol (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3alpha,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one > 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 > 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 > 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 > SBSXXCCMIWEPEE-SELDZKRUBA > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 37 40 0 0 1 0 0 0 0 0999 V2000 3.2960 -5.8405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3902 -5.2076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4977 -5.8405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5919 -5.2076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5919 -3.9420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6994 -3.2960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7937 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7937 -5.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -5.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -5.8405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0943 -7.1325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2017 -7.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -7.1325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3771 -7.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -7.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -4.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 -2.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7937 -1.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8068 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4997 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8879 -2.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9011 -3.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 -1.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0764 -2.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0764 -3.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1839 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -8.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 -4.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -6.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -4.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -6.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 37 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 8 1 0 0 0 0 4 35 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 34 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 10 23 1 6 0 0 0 11 12 1 0 0 0 0 11 24 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 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 > 55346 > 20951 > 40951 > 142_GEOGSE_v1a > C28H50O4 > 450.6942 > defined organic > parent > tested chemical > 6-deoxocastasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (2alpha,3alpha,5aalpha,22R,23R,24S)-ergostane-2,3,22,23-tetrol > O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1CC2 > O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1CC2 > InChI=1/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 > VXBLCLVRWCLEOX-BFYSZXNBBH > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 38 41 0 0 1 0 0 0 0 0999 V2000 3.2975 -5.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3922 -5.2100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5002 -5.8431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5949 -5.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5949 -3.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7029 -3.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7977 -3.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -5.8431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0948 -7.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2027 -7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -7.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3790 -7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -7.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -3.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -3.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -4.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 -2.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -2.0576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7977 -1.4113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8108 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 -9.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 -2.0576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9056 -3.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9740 -1.4113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0819 -2.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0819 -3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9740 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1899 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -8.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -4.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -6.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -4.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -6.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 36 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 35 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 10 23 1 6 0 0 0 11 12 1 0 0 0 0 11 24 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 6 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 6 0 0 0 21 27 1 0 0 0 0 21 22 1 1 0 0 0 27 29 1 0 0 0 0 27 28 1 1 0 0 0 29 30 1 0 0 0 0 29 32 1 1 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 M END > 55347 > 20992 > 40992 > 143_GEOGSE_v1a > C28H48O5 > 464.6777 > defined organic > parent > tested chemical > castasterone (brassinosteroids) > 80736-41-0 > single chemical compound > stereochem > (2a,3a,5a,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one > O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1C3=O > O[C@@H]([C@H](O)[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C[C@@]([H])1C3=O > InChI=1/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 > VYUIKSFYFRVQLF-YLNAYWRABS > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 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 > 55348 > 19699 > 39699 > 144_GEOGSE_v1a > C28H48O6 > 480.6771 > defined organic > parent > tested chemical > brassinolide (brassinosteroids) > 72962-43-7 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > IXVMHGVQKLDRKH-KNBKMWSGBW > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 33 36 0 0 1 0 0 0 0 0999 V2000 7.0363 -2.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5541 -4.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5541 -5.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -3.9570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7052 -3.9570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8851 -4.6189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2881 -2.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7052 -6.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -5.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 -4.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 -3.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -6.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 -1.0216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0363 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -4.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -5.9427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5541 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 -5.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -3.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -5.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 -3.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8926 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2020 -1.5396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0797 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6480 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6336 -3.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3891 -2.3166 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 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 24 1 6 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 6 0 0 0 6 10 1 0 0 0 0 6 23 1 1 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 25 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 26 1 0 0 0 0 16 27 1 6 0 0 0 18 19 1 0 0 0 0 19 21 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > 55349 > 20988 > 40988 > 145_GEOGSE_v1a > C28H48O > 400.6801 > defined organic > parent > tested chemical > campestanol (brassinosteroids) > 474-60-2 > single chemical compound > stereochem > (3beta,24R)-ergost-5-en-3-ol > O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CC[C@@H](C)C(C)C)([H])CC1 > O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CC[C@@H](C)C(C)C)([H])CC1 > InChI=1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 > SGNBVLSWZMBQTH-PODYLUTMBW > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 35 38 0 0 1 0 0 0 0 0999 V2000 3.3291 -5.8757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4167 -5.2258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5441 -5.8757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6317 -5.2258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6317 -3.9658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7459 -3.3026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8467 -3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 -5.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -5.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -5.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -7.1623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2150 -7.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -7.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4035 -7.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -7.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -2.0691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8467 -1.4059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5389 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9344 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0352 -1.4059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1361 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1361 -3.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0352 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2635 -1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7459 -4.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 -6.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -4.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -6.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -8.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 31 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 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 M END > 55350 > 20952 > 40952 > 146_GEOGSE_v1a > C28H50O2 > 418.6954 > defined organic > parent > tested chemical > 6-deoxocathasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3b,5a,22S,24R)-ergostane-3,22-diol > O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1CC2 > O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC3)([H])[C@]4(C)[C@]3([H])[C@@]2([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1CC2 > InChI=1/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 > ZHZKWZJLUNXOSN-YUZBOUAZBU > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 3.3103 -5.8658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4093 -5.2302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5215 -5.8658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6206 -5.2302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6206 -3.9591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7328 -3.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8318 -3.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8318 -5.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -5.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -5.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -7.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2113 -7.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -7.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3960 -7.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -7.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -3.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -4.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6206 -2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -2.0656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8318 -1.4168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8451 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9308 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0166 -1.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1289 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1289 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0166 -0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2411 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -4.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -6.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -4.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -6.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -9.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -8.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 31 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 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 6 0 0 0 14 15 1 0 0 0 0 14 35 2 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 M END > 55351 > 21168 > 41168 > 147_GEOGSE_v1a > C28H48O3 > 432.6789 > defined organic > parent > tested chemical > cathasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3beta,5alpha,22S,24R)-3,22-dihydroxyergostan-6-one > O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1C3=O > O[C@@H](C[C@@H](C)C(C)C)[C@@H](C)[C@](CC2)([H])[C@]4(C)[C@]2([H])[C@@](C3)([H])[C@@](CC4)([H])[C@@]1(C)CC[C@H](O)C[C@@]([H])1C3=O > InChI=1/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 > JSVPGVHCEQDJCZ-VGEHDTSWBK > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 3.2918 -5.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3847 -5.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4907 -5.8331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5836 -5.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5836 -3.9370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6896 -3.2918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7825 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7825 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -7.1234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1989 -7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -7.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -7.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -2.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7825 -1.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7957 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8754 -2.0541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8885 -3.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -1.4089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0611 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 -3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1672 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -8.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -4.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -6.6099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -4.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -6.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 33 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 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55352 > 20953 > 40953 > 148_GEOGSE_v1a > C28H50O3 > 434.6948 > defined organic > parent > tested chemical > 6-deoxoteasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3beta,5alpha,22R,23R,24S)-ergostane-3,22,23-triol > C[C@]12CC[C@H](O)C[C@@]([H])1CC[C@]3([H])[C@@]([H])2CC[C@@]4(C)[C@]([H])3CC[C@@]([H])4[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C > C[C@]12CC[C@H](O)C[C@@]([H])1CC[C@]3([H])[C@@]([H])2CC[C@@]4(C)[C@]([H])3CC[C@@]([H])4[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C > InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 > WPHVOXMMNSLJSF-GUOPQYDVBV > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 37 40 0 0 1 0 0 0 0 0999 V2000 3.2959 -5.8403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3901 -5.2075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4975 -5.8403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5917 -5.2075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 -3.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6992 -3.2959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -5.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -5.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -5.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -7.1323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2016 -7.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -7.1323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3769 -7.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -7.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -4.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -2.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7934 -1.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8066 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8876 -2.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9008 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 -1.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0761 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0761 -3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1835 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -8.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -4.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 -6.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -4.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -6.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -9.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 33 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 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 14 37 2 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55353 > 21136 > 41136 > 149_GEOGSE_v1a > C28H48O4 > 448.6783 > defined organic > parent > tested chemical > teasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3beta,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one > C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])C2)CC[C@H](O)C[C@@]([H])1C2=O > C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])C2)CC[C@H](O)C[C@@]([H])1C2=O > 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 > SBSXXCCMIWEPEE-GZKYLSGOBE > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 3.2918 -5.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3847 -5.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4907 -5.8331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5836 -5.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5836 -3.9370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6896 -3.2918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7825 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7825 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -7.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -7.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3715 -7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -7.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -3.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -2.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7825 -1.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7957 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8754 -2.0541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8885 -3.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -1.4089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0611 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 -3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1672 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -8.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -4.7533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -6.6099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -4.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -6.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 33 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55354 > 20942 > 40942 > 150_GEOGSE_v1a > C28H48O3 > 432.6789 > defined organic > parent > tested chemical > 3-dehydro-6-deoxoteasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one > C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])CC[C@]([H])1C2)CCC2=O > C[C@]1([C@]3([H])[C@@]([C@@]4([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)CC3)([H])CC[C@]([H])1C2)CCC2=O > InChI=1/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 > URNVSZVQLKHKDE-WAFXAADMBT > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 37 40 0 0 1 0 0 0 0 0999 V2000 3.2959 -5.8403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3901 -5.2075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4975 -5.8403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5917 -5.2075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5917 -3.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6992 -3.2959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -5.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -5.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -5.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -7.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -7.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -7.1323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3769 -7.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -7.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -4.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -2.0566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7934 -1.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8066 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8876 -2.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9008 -3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 -1.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0761 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0761 -3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9687 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1835 -1.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -8.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -4.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 -6.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -4.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -6.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -9.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 18 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 34 1 6 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 1 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 33 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 6 0 0 0 14 15 1 0 0 0 0 14 37 2 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55355 > 20943 > 40943 > 151_GEOGSE_v1a > C28H46O4 > 446.6624 > defined organic > parent > tested chemical > 3-dehydroteasterone (brassinosteroids) > NOCAS > single chemical compound > stereochem > (5alpha,22R,23R,24S)-22,23-dihydroxyergostane-3,6-dione > C[C@@]([C@]1([H])[C@@]([C@@]2([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC2)(C)CC1)([H])CC4=O)3CCC(C[C@]34[H])=O > C[C@@]([C@]1([H])[C@@]([C@@]2([H])[C@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC2)(C)CC1)([H])CC4=O)3CCC(C[C@]34[H])=O > InChI=1/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 > SVBMASFUJDIDJC-XFJIFGBKBY > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 3.3900 -5.8715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5291 -5.2206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6546 -5.8715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7801 -5.2206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7801 -3.9053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9191 -3.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0446 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -5.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -5.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -5.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -7.1733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2645 -7.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -7.1733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5291 -7.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -7.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -4.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -2.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -1.9527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0446 -1.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0446 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1837 -1.9527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1837 -3.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2956 -1.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4346 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 -3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2956 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5601 -1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -8.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -6.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -6.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -4.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -4.5698 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 34 1 6 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 1 0 0 0 4 5 1 0 0 0 0 4 33 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 36 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 32 1 6 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 25 1 0 0 0 0 21 22 1 1 0 0 0 25 27 1 0 0 0 0 25 26 1 1 0 0 0 27 28 1 0 0 0 0 27 30 1 1 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55356 > 20954 > 40954 > 152_GEOGSE_v1a > C28H50O3 > 434.6948 > defined organic > parent > tested chemical > 6-deoxotyphasterol (brassinosteroids) > NOCAS > single chemical compound > stereochem > (3alpha,5alpha,22R,23R,24S)-ergostane-3,22,23-triol > C[C@@]1([C@@]2([H])CC[C@@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)[C@]4([H])[C@@]([H])2CC3)[C@]3([H])C[C@H](O)CC1 > C[C@@]1([C@@]2([H])CC[C@@]([C@]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)([H])CC4)(C)[C@]4([H])[C@@]([H])2CC3)[C@]3([H])C[C@H](O)CC1 > InChI=1/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 > WPHVOXMMNSLJSF-DAWJDVIIBU > 20080429 > microarray > Treatment > GSE5696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5696 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55357 > 40861 > 153_GEOGSE_v1a > no structure > no structure > Hairpin Protein Z (HrpZ) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5615;GSE5616 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55358 > 37659 > 154_GEOGSE_v1a > no structure > no structure > flagellin 22 (Flg22) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5615 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55359 > 40886 > 155_GEOGSE_v1a > no structure > no structure > Necrosis-inducing Phytophthors Protein 1 (NPP1) oomycete > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5615;GSE5616 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5615;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55360 > 40482 > 156_GEOGSE_v1a > no structure > no structure > flagellin > 12777-81-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5616;GSE1474;GSE5112;GSE2861 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5112;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2861 $$$$ 16 18 0 0 0 0 0 0 0 0999 V2000 6.6437 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -1.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -1.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -3.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 -3.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 M END > 55361 > 21038 > 41038 > 157_GEOGSE_v1a > C13H14N2O > 214.2631 > defined organic > parent > tested chemical > Harmaline > 304-21-2 > 7-methoxy-1-methyl-4,9-dihydro-3H-b-carboline > CC1=NCCC2=C1NC3=C2C=CC(OC)=C3 > CC1=NCCC2=C1NC3=C2C=CC(OC)=C3 > InChI=1/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 > RERZNCLIYCABFS-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE1509 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1509 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 4.6045 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.3254 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7643 -1.3254 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4517 -5.3225 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4517 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -3.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 -1.9951 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1391 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2988 -5.9921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -5.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 55362 > 4372 > 24372 > 158_GEOGSE_v1a > C7H5N3O6 > 227.1311 > defined organic > parent > tested chemical > 2,4,6-trinitrotoluene (TNT) > 118-96-7 > single chemical compound > 2-methyl-1,3,5-trinitrobenzene > O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O > O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O > InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 > SPSSULHKWOKEEL-UHFFFAOYAZ > 20080429 > microarray > Reference > GSE560;GSE7024;GSE8909 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE560;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7024;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8909 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 2.2975 -3.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -3.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.6692 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1384 -4.6640 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7610 -4.6640 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6019 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -4.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6019 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7610 -5.9887 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1384 -5.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -3.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 M END > 55363 > 4142 > 24142 > 159_GEOGSE_v1a > C3H6N6O6 > 222.1163 > defined organic > parent > tested chemical > RDX > 121-82-4 > single chemical compound > 1,3,5-trinitro-1,3,5-triazinane > O=[N+]([O-])N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O > O=[N+]([O-])N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O > InChI=1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 > XTFIVUDBNACUBN-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE560;GSE8909 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE560;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8909 $$$$ 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 > 55364 > 3067 > 23067 > 160_GEOGSE_v1a > C17H18F3NO > 309.3261 > defined organic > parent > tested chemical > Fluoxetine > 54910-89-3 > single chemical compound > N-methyl-3-phenyl-3-{[4-(trifluoromethyl)phenyl]oxy}propan-1-amine > C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2 > C2(C(F)(F)F)=CC=C(OC(CCNC)C1=CC=CC=C1)C=C2 > 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 > RTHCYVBBDHJXIQ-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE5420;GSE6476;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6476;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55365 > 576 > 20576 > 161_GEOGSE_v1a > C20H24O2 > 296.4034 > defined organic > parent > tested chemical > 17-alpha ethinylestradiol (EE2) > 57-63-6 > single chemical compound > stereochem > (17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol > [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12 > [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12 > 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 > BFPYWIDHMRZLRN-SLHNCBLABF > 20080429 > microarray > Treatment > GSE4868;GSE2495;GSE8858;GSE7220;GSE280;GSE6416 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4868;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7220;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE280;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416 $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 2.1176 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -0.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -1.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -2.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > 55366 > 21069 > 41069 > 162_GEOGSE_v1a > C4H6N2O2 > 114.1026 > defined organic > parent > tested chemical > Muscimol > 2763-96-4 > tautomers > 5-(aminomethyl)isoxazol-3-ol > OC1=NOC(CN)=C1 > OC1=NOC(CN)=C1 > InChI=1/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)/f/h7H > ZJQHPWUVQPJPQT-QDQILVOLCA > 20080429 > microarray > Vehicle > GSE5419;GSE5768 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5419;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5768 $$$$ 17 18 0 0 1 0 0 0 0 0999 V2000 3.6962 -5.3133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7116 -4.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -4.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -6.6147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8513 -3.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -5.3672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9636 -6.6147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1120 -7.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -2.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -4.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -2.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -7.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 7 8 1 0 0 0 0 8 14 1 6 0 0 0 10 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 55367 > 116 > 20116 > 163_GEOGSE_v1a > C8H12N4O5 > 244.2047 > defined organic > parent > tested chemical > 5-Azacytidine (5AzaC) > 320-67-2 > single chemical compound > stereochem > 4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one > N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O > N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O > InChI=1/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1/f/h9H2 > NMUSYJAQQFHJEW-QUSQBIOGDY > 20080429 > microarray > Treatment > GSE10145;GSE6635 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10145;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6635 $$$$ 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 > 55368 > 20974 > 40974 > 164_GEOGSE_v1a > C47H71NO12 > 842.0661 > defined organic > parent > tested chemical > Azaspiracid > 214899-21-5 > single chemical compound > stereochem > (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 > [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 > [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 > 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 > AHFHSIVCLPAESC-BDRABZGPDC > 20080429 > microarray > Treatment > GSE8845;GSE5346 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5346 $$$$ 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 > 55369 > 10760 > 30760 > 165_GEOGSE_v1a > C38H72N2O12 > 748.9845 > defined organic > parent > tested chemical > Azithromycin (AZM) > 83905-01-5 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > MQTOSJVFKKJCRP-BICOPXKEBK > 20080429 > microarray > Reference > GSE2430;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2430;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55370 > 37151 > 166_GEOGSE_v1a > no structure > no structure > CD40 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE1014 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55371 > 37147 > 167_GEOGSE_v1a > no structure > no structure > Anti-lgM > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE1014;GSE371 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE371 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55372 > 40842 > 168_GEOGSE_v1a > no structure > no structure > Epstein-Barr Virus-induced molecule 1 ligand chemokine (ELC) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE1014 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55373 > 37158 > 169_GEOGSE_v1a > no structure > no structure > Interleukin-4 (IL-4) > 207137-56-2 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1014;GSE805;GSE4846;GSE4812;GSE569;GSE386;GSE2770 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE805;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4846;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE386;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 7.3956 -2.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -2.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7218 -4.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -3.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -3.9879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6050 -5.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 55374 > 1310 > 21310 > 170_GEOGSE_v1a > C12H19NO3 > 225.2842 > defined organic > parent > tested chemical > Terbutaline > 23031-25-6 > single chemical compound > 5-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,3-diol > CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O > CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O > InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 > XWTYSIMOBUGWOL-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE1014;GSE399 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE399 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 2.3054 -1.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -1.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 M END > 55375 > 4955 > 24955 > 171_GEOGSE_v1a > C8H18O2 > 146.2273 > defined organic > parent > tested chemical > tert-butyl peroxide (t-BuOOH) > 110-05-4 > single chemical compound > 2,2'-dioxybis(2-methylpropane) > O(OC(C)(C)C)C(C)(C)C > O(OC(C)(C)C)C(C)(C)C > InChI=1/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3 > LSXWFXONGKSEMY-UHFFFAOYAY > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE3138 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3138 $$$$ 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 > 55376 > 3900 > 23900 > 172_GEOGSE_v1a > C14H18N4O3 > 290.3177 > defined organic > parent > tested chemical > Benomyl > 17804-35-2 > single chemical compound > methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC > 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 > RIOXQFHNBCKOKP-KJQBJTEXCD > 20080429 > microarray > Combination_Treatment > GSE1752;GSE1617;GSE10244 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1752;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1617;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10244 $$$$ 20 24 0 0 0 0 0 0 0 0999 V2000 4.6494 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6421 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55377 > 139 > 20139 > 173_GEOGSE_v1a > C20H12 > 252.3093 > defined organic > parent > tested chemical > benzo(a)pyrene (BaP) > 50-32-8 > single chemical compound > benzo[pqr]tetraphene > C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5 > C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5 > InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H > FMMWHPNWAFZXNH-UHFFFAOYAQ > 20080429 > microarray > Treatment > GSE5894;GSE2183;GSE9547 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5894;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9547 $$$$ 20 24 0 0 0 0 0 0 0 0999 V2000 3.4643 -4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 -4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 -5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 20 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 20 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 55378 > 3764 > 23764 > 174_GEOGSE_v1a > C20H12 > 252.3093 > defined organic > parent > tested chemical > benzo(e)pyrene > 192-97-2 > single chemical compound > Benzo(e)pyrene > C12=C3C4=C5C(C=CC=C5)=C1C=CC=C2C=CC3=CC=C4 > C12=C3C4=C5C(C=CC=C5)=C1C=CC=C2C=CC3=CC=C4 > InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H > TXVHTIQJNYSSKO-UHFFFAOYAC > 20080429 > microarray > Treatment > GSE5894 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5894 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55379 > 40814 > 175_GEOGSE_v1a > no structure > no structure > Amylin > 106602-62-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2253 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2253 $$$$ 21 24 0 0 0 0 0 0 0 0999 V2000 4.6170 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -2.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -2.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -4.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -0.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -4.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -4.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -2.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -3.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9998 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 9.2155 -4.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -6.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -5.9901 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 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 M END > 55380 > 10423 > 30423 > 176_GEOGSE_v1a > C19H12O2 > 272.2974 > defined organic > parent > tested chemical > beta-naphthoflavone (BNF) > 6051-87-2 > single chemical compound > 3-phenyl-1H-benzo[f]chromen-1-one > O=C(C=C(C4=CC=CC=C4)O3)C1=C3C=CC2=C1C=CC=C2 > O=C(C=C(C4=CC=CC=C4)O3)C1=C3C=CC2=C1C=CC=C2 > InChI=1/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H > OUGIDAPQYNCXRA-UHFFFAOYAM > 20080429 > microarray > Reference > GSE3680;GSE6745;GSE3445;GSE4111;GSE8858;GSE3324 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3680;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6745;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3445;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324 $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -1.1545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55381 > 295 > 20295 > 177_GEOGSE_v1a > C6H6ClN > 127.5715 > defined organic > parent > tested chemical > 4-Chloroaniline > 106-47-8 > single chemical compound > 4-chloroaniline > NC1=CC=C(C=C1)Cl > NC1=CC=C(C=C1)Cl > InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 > QSNSCYSYFYORTR-UHFFFAOYAA > 20080429 > microarray > Reference > GSE9357 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 55382 > 27 > 20027 > 178_GEOGSE_v1a > C3H5NO > 71.0779 > defined organic > parent > tested chemical > Acrylamide > 79-06-1 > single chemical compound > acrylamide > NC(=O)C=C > NC(=O)C=C > InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2 > HRPVXLWXLXDGHG-LGEMBHMGCJ > 20080429 > microarray > Treatment > GSE9357 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357 $$$$ 10 12 0 0 0 0 0 0 0 0999 V2000 1.7872 -1.2465 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -2.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -2.4283 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -3.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4283 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -1.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 55383 > 103 > 20103 > 179_GEOGSE_v1a > As4O6 > 395.6828 > inorganic > tested chemical > Arsenic oxide > 1327-53-3 > single chemical compound > tricyclo[3.3.1.1~3,7~]tetraarsoxane > [As]21O[As]3O[As](O1)O[As](O2)O3 > InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3 > KTTMEOWBIWLMSE-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE9357;GSE6907;GSE8865 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865 $$$$ 5 2 0 0 0 0 0 0 0 0999 V2000 2.2555 -1.0362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9183 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -1.6784 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55384 > 20984 > 40984 > 180_GEOGSE_v1a > H4CdCl2O2 > 219.3476 > inorganic > tested chemical > Cadmium chloride dihydrate > 72589-96-9 > single chemical compound > dichlorocadmium dihydrate > Cl[Cd]Cl.O.O > InChI=1/Cd.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2/fCd.2Cl.2H2O/h;2*1h;;/qm;2*-1;; > SJHUQGQHKBUYQV-CVMMSUPWCA > 20080429 > microarray > Treatment > GSE9357 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.2800 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -5.3162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -5.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -4.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -3.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -1.3268 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 M END > 55385 > 375 > 20375 > 181_GEOGSE_v1a > C14H9Cl5 > 354.4863 > defined organic > parent > tested chemical > DDT > 50-29-3 > single chemical compound > 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene) > ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl > ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl > InChI=1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H > YVGGHNCTFXOJCH-UHFFFAOYAJ > 20080429 > microarray > Treatment > GSE9357;GSE5713 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 1.1515 0.0000 0.0000 Pb 0 0 0 0 0 2 0 0 0 0 0 0 0.0000 -0.6656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -0.6656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > 55386 > 21059 > 41059 > 182_GEOGSE_v1a > Cl2Pb > 278.106 > inorganic > tested chemical > Lead(II) chloride > 7758-95-4 > single chemical compound > dichloro-l2-plumbane > Cl[PbH2]Cl > InChI=1/2ClH.Pb/h2*1H;/q;;+2/p-2/f2Cl.Pb/h2*1h;/q2*-1;m > HWSZZLVAJGOAAY-HOBVMOPOCZ > 20080429 > microarray > Treatment > GSE9357 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 3.9901 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 -2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -4.6045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -4.6045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2983 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 M END > 55387 > 100 > 20100 > 183_GEOGSE_v1a > C12H5Cl5 > 326.4331 > defined organic > parent > representative isomer in mixture > Aroclor 1254 (PCB) > 11097-69-1 > mixture or formulation > mixture of polychlorinated biphenyls containing 54% Cl; structure shown 2,2',3,3',4-pentachlorobiphenyl [52663-62-4 ] > 2,2',3,3',4-pentachlorobiphenyl > ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1 > ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1 > InChI=1/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H > AUGNBQPSMWGAJE-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE9357;GSE5213;GSE9838 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5213;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9838 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 3.4654 -5.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -2.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 55388 > 220 > 20220 > 184_GEOGSE_v1a > C10H14O2 > 166.217 > defined organic > parent > tested chemical > t-Butylhydroquinone (t-BHQ) > 1948-33-0 > single chemical compound > 2-(1,1-dimethylethyl)benzene-1,4-diol > CC(C)(C)c1cc(O)ccc1O > CC(C)(C)c1cc(O)ccc1O > InChI=1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 > BGNXCDMCOKJUMV-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE9357;GSE761;GSE759 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE761;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE759 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 3.4563 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 55389 > 3733 > 23733 > 185_GEOGSE_v1a > C8H16O2 > 144.2114 > defined organic > parent > tested chemical > Valproic Acid (VPA) > 99-66-1 > single chemical compound > 2-propylpentanoic acid > C(=O)(O)C(CCC)CCC > C(=O)(O)C(CCC)CCC > InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H > NIJJYAXOARWZEE-BGGKNDAXCP > 20080429 > microarray > Reference > GSE9357;GSE9247;GSE8858;GSE2668;GSE2303;GSE1615 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2668;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1615 $$$$ 2 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3996 0.0336 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55390 > 1271 > 40379 > 186_GEOGSE_v1a > ClNa > 58.4428 > inorganic > tested chemical > Saline > 7647-14-5 > single chemical compound > saline solutions are typically 0.9% w/v > sodium chloride > .[Na+].[Cl-] > InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m > FAPWRFPIFSIZLT-ZKGBBZBBCO > 20080429 > microarray > Treatment > GSE1888 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1518 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 55391 > 762 > 20762 > 187_GEOGSE_v1a > C3H8O > 60.095 > defined organic > parent > tested chemical > isopropyl alcohol > 67-63-0 > single chemical compound > propan-2-ol > OC(C)C > OC(C)C > InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 > KFZMGEQAYNKOFK-UHFFFAOYAH > 20080429 > microarray > Reference > GSE1888 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -0.0277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 -0.7194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 55392 > 17100 > 37100 > 188_GEOGSE_v1a > C4H8Cl2S > 159.0773 > defined organic > parent > tested chemical > sulfur mustard (Bis-(2-chloroethyl) sulfide) > 505-60-2 > single chemical compound > mustard gas > bis(2-chloroethyl) sulfide > ClCCSCCCl > ClCCSCCCl > InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2 > QKSKPIVNLNLAAV-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE1888;GSE2950 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1888;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2950 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 2.8233 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -4.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 55393 > 182 > 20182 > 189_GEOGSE_v1a > C15H16O2 > 228.2863 > defined organic > parent > tested chemical > Bisphenol A (BPA) > 80-05-7 > single chemical compound > 4,4'-propane-2,2-diyldiphenol > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 > IISBACLAFKSPIT-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE10270;GSE5200;GSE10802;GSE4650;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10270;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10802;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4650;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55394 > 10862 > 30862 > 190_GEOGSE_v1a > C55H84N17O21S3 > 1415.5512 > defined organic > parent > tested chemical > Bleomycin > 11056-06-7 > single chemical compound > stereochem > bleomycin A2 > 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 > 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 > 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 > OYVAGSVQBOHSSS-UJYZGXMQDL > 20080429 > microarray > Treatment > GSE3598;GSE2224;GSE452;GSE451;GSE6178;GSE2640 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3598;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE452;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE451;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2640 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55395 > 40823 > 191_GEOGSE_v1a > no structure > no structure > bone morphogentic protein-4 (BMP-4) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3553 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3553 $$$$ 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 > 55396 > 21023 > 41023 > 192_GEOGSE_v1a > C20H30O2 > 302.451 > defined organic > parent > tested chemical > eicosapentaenoic acid (EPA) > 10417-94-4 > single chemical compound > stereochem > (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid > O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC > O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC > 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 > JAZBEHYOTPTENJ-IQFRBLEYDZ > 20080429 > microarray > Treatment > GSE4497;GSE4327;GSE9533 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4327;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533 $$$$ 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 > 55397 > 20465 > 40465 > 193_GEOGSE_v1a > C22H32O2 > 328.4883 > defined organic > parent > tested chemical > docosahexaenoic acid (DHA) > 6217-54-5 > single chemical compound > stereochem > (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid > O=C(O)CC/C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > O=C(O)CC/C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC > 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 > MBMBGCFOFBJSGT-IGSVMZLEDG > 20080429 > microarray > Treatment > GSE4497;GSE6519;GSE4327;GSE9533 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6519;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4327;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533 $$$$ 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 > 55398 > 20420 > 40420 > 194_GEOGSE_v1a > C20H32O2 > 304.4669 > defined organic > parent > tested chemical > arachidonic acid (AA) > 506-32-1 > single chemical compound > stereochem > (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid > O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC > O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC > 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 > YZXBAPSDXZZRGB-FSPJQBAYDG > 20080429 > microarray > Reference > GSE4497;GSE8208;GSE6519;GSE3737 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6519;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3737 $$$$ 20 19 0 0 0 0 0 0 0 0999 V2000 1.2134 9.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9072 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 10.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 8.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9072 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 7.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1207 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3341 4.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1207 4.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 4.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 4.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3341 6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 M END > 55399 > 5505 > 25505 > 195_GEOGSE_v1a > C18H32O2 > 280.4455 > defined organic > parent > tested chemical > linoleic acid (LA) > 60-33-3 > single chemical compound > stereochem > (9Z,12Z)-octadeca-9,12-dienoic acid > O=C(O)CCCCCCC\C=C/C\C=C/CCCCC > O=C(O)CCCCCCC\C=C/C\C=C/CCCCC > InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H > OYHQOLUKZRVURQ-BRJHQSCADI > 20080429 > microarray > Treatment > GSE4497 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4497 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -1.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -2.3985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -4.6572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 55400 > 12519 > 32519 > 196_GEOGSE_v1a > C8H6N2OS2 > 210.276 > defined organic > parent > tested chemical > Benzothiadiazole (BTH) > 135158-54-2 > single chemical compound > S-methyl 1,2,3-benzothiadiazole-7-carbothioate > O=C(SC)C1=CC=CC2=C1SN=N2 > O=C(SC)C1=CC=CC2=C1SN=N2 > InChI=1/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 > UELITFHSCLAHKR-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE7567;GSE10646 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7567;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10646 $$$$ 18 17 0 0 0 0 0 0 0 0999 V2000 15.0190 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1623 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3229 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1623 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0190 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8583 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6977 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5544 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0898 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 55401 > 1602 > 21602 > 197_GEOGSE_v1a > C16H32O2 > 256.4241 > defined organic > parent > tested chemical > Palmitic acid > 57-10-3 > single chemical compound > palmitic acid > OC(=O)CCCCCCCCCCCCCCC > OC(=O)CCCCCCCCCCCCCCC > InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H > IPCSVZSSVZVIGE-HCKMINDGCQ > 20080429 > microarray > Treatment > GSE6766 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6766 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55402 > 40824 > 198_GEOGSE_v1a > no structure > no structure > Bovine Serum Albumin (BSA) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE6766 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6766 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 4.6083 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 -2.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3686 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3686 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5047 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6567 -0.6720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9208 -0.2720 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6567 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7048 -1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9048 -2.4161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0009 -1.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5527 -2.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -4.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -4.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > 55403 > 17131 > 41156 > 199_GEOGSE_v1a > C18H19N3O3S > 357.4268 > defined organic > parent > representative component in mixture > IDMB (1uM BRL49653, 1uM Dexamethasone, 0.5uM IBMX, 10ug/mL Insulin) > NOCAS > mixture or formulation > BRL49653=Rosiglitazone [122320-73-4]; dexamethasone [50-02-2]; IBMX=isobutylmethylxanthine [28822-58-4]; structure shown rosiglitazone > 5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione > O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1 > O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1 > 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 > YASAKCUCGLMORW-UYBDAZJACF > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1123 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1123 $$$$ 31 31 0 0 1 0 0 0 0 0999 V2000 12.7093 -4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6869 -3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8122 -2.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5258 -2.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 -4.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1761 -3.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4281 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6131 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5445 -4.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -3.5504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8778 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -4.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -4.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2349 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55404 > 21004 > 41004 > 200_GEOGSE_v1a > C20H18ClNNa2O7 > 465.792 > defined organic > salt 2Na > tested chemical > CL 316243 > 138908-40-4 > single chemical compound > stereochem > disodium 5-[(2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl]-1,3-benzodioxole-2,2-dicarboxylate > 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+] > ClC1=CC([C@@H](O)CN[C@H](C)CC(C=C3)=CC2=C3OC(C(O)=O)(C(O)=O)O2)=CC=C1 > 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 > FUZBPOHHSBDTJQ-VEKYFYJCDB > 20080429 > microarray > Combination_Treatment > GSE2130;GSE2674;GSE2131 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2130;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2674;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2131 $$$$ 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 > 55405 > 20621 > 40621 > 201_GEOGSE_v1a > C34H50O12 > 650.7536 > defined organic > parent > tested chemical > Thapsigargin (TG) > 67526-95-8 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > PZFYWFWRXNLJEP-LKQWZXAZBS > 20080429 > microarray > Vehicle > GSE2883 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2883 $$$$ 2 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.1158 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1.3952 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55406 > 1178 > 21178 > 202_GEOGSE_v1a > ClK > 74.5513 > inorganic > tested chemical > potassium chloride (K+) > 7447-40-7 > single chemical compound > potassium chloride > .[K+].[Cl-] > InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m > WCUXLLCKKVVCTQ-UHVCZDMOCF > 20080429 > microarray > Treatment > GSE2883;GSE10808;GSE4551;GSE4515 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2883;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10808;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4551;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4515 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55407 > 40543 > 203_GEOGSE_v1a > no structure > no structure > lymphotox beta > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE1474 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55408 > 40634 > 204_GEOGSE_v1a > no structure > no structure > Tumor necrosis factor a (TNF-alpha) > 308079-78-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081003 > microarray > Vehicle > GSE1474;GSE440;GSE9036;GSE6317;GSE5760;GSE569;GSE4524;GSE2861;GSE766;GSE11115;GSE401;GSE2489;GSE516;GSE2624;GSE6423;GSE2504;GSE5354;GSE11115 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1474;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9036;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6317;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5760;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE569;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4524;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE766;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE401;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2489;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE516;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2624;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6423;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2504;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5354;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11115 $$$$ 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 > 55409 > 2370 > 22370 > 205_GEOGSE_v1a > C21H30O2 > 314.4617 > defined organic > parent > tested chemical > Progesterone > 57-83-0 > single chemical compound > stereochem > pregn-4-ene-3,20-dione > [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 > [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 > 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 > RJKFOVLPORLFTN-LEKSSAKUBC > 20080429 > microarray > Combination_Treatment > GSE2970;GSE5783;GSE7184;GSE8238;GSE8858;GSE5483 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5783;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8238;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5483 $$$$ 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 > 55410 > 2371 > 22371 > 206_GEOGSE_v1a > C19H28O2 > 288.4244 > defined organic > parent > tested chemical > Testosterone > 58-22-0 > single chemical compound > stereochem; same 2D structure alpha form [481-30-1] > (17beta)-17-hydroxyandrost-4-en-3-one > [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C > [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C > 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 > MUMGGOZAMZWBJJ-DYKIIFRCBC > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE2970;GSE5106;GSE438;GSE2225;GSE1582;GSE5776;GSE4782 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2970;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5106;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1582;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5776;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4782 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 55411 > 292 > 20292 > 207_GEOGSE_v1a > C2H3ClO > 78.4976 > defined organic > parent > tested chemical > chloroacetaldehyde (CAA) > 107-20-0 > single chemical compound > chloroacetaldehyde > O=CCCl > O=CCCl > InChI=1/C2H3ClO/c3-1-2-4/h2H,1H2 > QSKPIOLLBIHNAC-UHFFFAOYAP > 20080429 > microarray > Vehicle > GSE4956;GSE9191 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4956;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9191 $$$$ 22 21 0 0 0 0 0 0 0 0999 V2000 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 > 55412 > 20613 > 40613 > 208_GEOGSE_v1a > C10H16N4O7S > 336.3216 > defined organic > parent > tested chemical > nitrosoglutathione (GSNO) > 57564-91-7 > single chemical compound > g-glutamyl-S-nitrosocysteinylglycine > O=C(NCC(O)=O)C(CSN=O)NC(CCC(N)C(O)=O)=O > O=C(NCC(O)=O)C(CSN=O)NC(CCC(N)C(O)=O)=O > 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 > HYHSBSXUHZOYLX-NXZGUNLRCJ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE7048;GSE5396;GSE1642;GSE5438;GSE5397 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7048;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5396;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5438;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5397 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 55413 > 932 > 20932 > 209_GEOGSE_v1a > C6H5NO2 > 123.1094 > defined organic > parent > tested chemical > nicotinic acid (NA) > 59-67-6 > single chemical compound > pyridine-3-carboxylic acid > OC(=O)C1=CC=CN=C1 > OC(=O)C1=CC=CN=C1 > InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H > PVNIIMVLHYAWGP-FZOZFQFYCF > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE6582;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6582;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 22 0 0 0 0 0 0 0 0999 V2000 14.9750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6689 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5158 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5158 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6689 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9750 -2.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9750 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55414 > 241 > 20241 > 210_GEOGSE_v1a > C18H27NO3 > 305.4119 > defined organic > parent > tested chemical > Capsaicin > 404-86-4 > single chemical compound > stereochem > (6E)-N-{[4-hydroxy-3-(methyloxy)phenyl]methyl}-8-methylnon-6-enamide > OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC > OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC > InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H > YKPUWZUDDOIDPM-ZDGHGLDFDE > 20080429 > microarray > Vehicle > GSE9360 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9360 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.3300 -2.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 55415 > 250 > 20250 > 211_GEOGSE_v1a > CCl4 > 153.8227 > defined organic > parent > tested chemical > Carbon Tetrachloride (CT) > 56-23-5 > single chemical compound > tetrachloromethane > ClC(Cl)(Cl)Cl > ClC(Cl)(Cl)Cl > InChI=1/CCl4/c2-1(3,4)5 > VZGDMQKNWNREIO-UHFFFAOYAV > 20080429 > microarray > Vehicle > GSE4874;GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4874;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 18 19 0 0 1 0 0 0 0 0999 V2000 3.4660 -3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -2.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -3.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -3.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -1.3253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8015 -2.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1399 -2.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -1.3253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1276 -2.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9414 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2675 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -3.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -2.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 1 0 0 0 14 16 1 0 0 0 0 14 17 1 6 0 0 0 M END > 55416 > 20394 > 40394 > 212_GEOGSE_v1a > C9H16N6O2 > 240.2623 > defined organic > parent > tested chemical > 4-aminotetrahydrobiopterin > NOCAS > single chemical compound > stereochem > (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol > NC1=C2C(NC[C@@]([C@@H](O)[C@@H](O)C)([H])N2)=NC(N)=N1 > NC1=C2C(NC[C@@]([C@@H](O)[C@@H](O)C)([H])N2)=NC(N)=N1 > InChI=1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1/f/h12H,10-11H2 > NDSDGUULXHNXGA-HHSKWMPADB > 20080429 > microarray > Treatment > GSE1809 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809 $$$$ 18 19 0 0 1 0 0 0 0 0999 V2000 3.4536 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -3.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -1.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6048 -3.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.3262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0584 -1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2096 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 -2.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0584 -3.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 1 0 0 0 12 13 1 0 0 0 0 12 18 1 6 0 0 0 M END > 55417 > 21138 > 41138 > 213_GEOGSE_v1a > C9H15N5O3 > 241.2471 > defined organic > parent > tested chemical > tetrahydrobiopterin > 17528-72-2 > single chemical compound > stereochem; tautomers > (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one > NC1=NC(C(N[C@@]2([H])[C@@H](O)[C@@H](O)C)=C(NC2)N1)=O > NC1=NC(C(N[C@@]2([H])[C@@H](O)[C@@H](O)C)=C(NC2)N1)=O > InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,13H,10H2 > FNKQXYHWGSIFBK-RLQXXLSSDH > 20080429 > microarray > Treatment > GSE1809 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809 $$$$ 13 12 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -1.9943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0809 -1.3503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2339 -2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3868 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 -3.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0913 -0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 6 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 55418 > 21071 > 41071 > 214_GEOGSE_v1a > C8H17N3O2 > 187.2395 > defined organic > parent > tested chemical > N-(iminoethyl)-L-lysine (L-NIL) > NOCAS > single chemical compound > stereochem; tautomers > N6-ethanimidoyl-L-lysine > N=C(NCCCC[C@H](N)C(O)=O)C > N=C(NCCCC[C@H](N)C(O)=O)C > InChI=1/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1/f/h9,11-12H > ONYFNWIHJBLQKE-JUAFVYFJDM > 20080429 > microarray > Treatment > GSE1809 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1809 $$$$ 11 10 0 0 1 0 0 0 0 0999 V2000 1.0601 -1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -1.4338 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8358 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0601 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -1.4474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2744 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 M END > 55419 > 3208 > 23208 > 215_GEOGSE_v1a > C7H15NO3 > 161.1989 > defined organic > parent > tested chemical > L-carnitine > 541-15-1 > single chemical compound > ammonium; stereochem; zwitterion > (3R)-3-hydroxy-4-(trimethylammonio)butanoate > C[N+](C)(C)C[C@H](O)CC([O-])=O > C[N+](C)(C)C[C@H](O)CC([O-])=O > InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 > PHIQHXFUZVPYII-ZCFIWIBFBS > 20080429 > microarray > Reference > GSE10676 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10676 $$$$ 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 > 55420 > 21147 > 41147 > 216_GEOGSE_v1a > C9H15N2O15P3 > 484.1411 > defined organic > parent > tested chemical > Uridine 5'-Triphosphate (UTP) > 63-39-8 > single chemical compound > stereochem > uridine 5'-(tetrahydrogen triphosphate) > 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 > 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 > 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 > PGAVKCOVUIYSFO-SJPHOBGWDO > 20080429 > microarray > Treatment > GSE3005;GSE5168 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3005;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5168 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.1511 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 55421 > 5438 > 25438 > 217_GEOGSE_v1a > CH4N2O2 > 76.0547 > defined organic > parent > tested chemical > Hydroxyurea (HU) > 127-07-1 > single chemical compound > N-hydroxyurea > C(N)(=O)NO > C(N)(=O)NO > InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2 > VSNHCAURESNICA-DTXNPOPMCG > 20080429 > microarray > Reference > GSE1914;GSE1941;GSE1915;GSE1942;GSE1943;GSE4284;GSE4280;GSE4283;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1914;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1915;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1942;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1943;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4284;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4280;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4283;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 8.7571 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -1.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -3.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 -2.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7501 -3.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7158 -3.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -3.3217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0788 -3.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -3.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 -4.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7501 -6.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 5 8 2 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 19 2 0 0 0 0 16 18 2 0 0 0 0 20 21 1 0 0 0 0 M END > 55422 > 11800 > 31800 > 218_GEOGSE_v1a > C14H11N3O3S > 301.3204 > defined organic > parent > tested chemical > Nocodazole > 31430-18-9 > single chemical compound > tautomers > methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate > O=C(OC)NC1=NC(C=C(C=C3)C(C2=CC=CS2)=O)=C3N1 > O=C(OC)NC1=NC(C=C(C=C3)C(C2=CC=CS2)=O)=C3N1 > InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)/f/h15,17H > KYRVNWMVYQXFEU-KJQBJTEXCI > 20080429 > microarray > Treatment > GSE7173 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7173 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55423 > 37654 > 219_GEOGSE_v1a > no structure > no structure > Endothelin-1 (Et1) > 123626-67-5 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4695;GSE1081;GSE981 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4695;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1081;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE981 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55424 > 40827 > 220_GEOGSE_v1a > no structure > no structure > Calprotectin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9828 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9828 $$$$ 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 > 55425 > 2474 > 22474 > 221_GEOGSE_v1a > C21H30O4 > 346.4605 > defined organic > parent > tested chemical > Corticosterone (CORT) > 50-22-6 > single chemical compound > stereochem > (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione > [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 > [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 > 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 > OMFXVFTZEKFJBZ-HJTSIMOOBD > 20080429 > microarray > Vehicle > GSE5067;GSE9797 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5067;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9797 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 2.2984 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -4.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > 55426 > 6368 > 26368 > 222_GEOGSE_v1a > C7H6O3 > 138.1207 > defined organic > parent > tested chemical > salicylic acid (SA) > 69-72-7 > single chemical compound > salicylic acid > O=C(O)C(C=CC=C1)=C1O > O=C(O)C(C=CC=C1)=C1O > InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H > YGSDEFSMJLZEOE-BGGKNDAXCM > 20080429 > microarray > Vehicle > GSE5512;GSE8208;GSE3984;GSE5756;GSE7495;GSE9695 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3984;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5756;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9695 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 5.5429 -3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -2.1041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5414 -2.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 -4.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -1.9683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4223 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -0.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 -3.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -4.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 55427 > 16731 > 36731 > 223_GEOGSE_v1a > C13H20O3 > 224.2961 > defined organic > parent > tested chemical > Methyl Jasmonate > 1211-29-6 > single chemical compound > mixture of (1R,S); (2R,S)stereoisomers; structure shown without stereochem > methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate > O=C(OC)CC(CCC1=O)C1C\C=C/CC > O=C(OC)CC(CCC1=O)C1C\C=C/CC > InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- > GEWDNTWNSAZUDX-PLNGDYQABD > 20080429 > microarray > Treatment > GSE5512;GSE8208;GSE1546;GSE4969;GSE4733 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1546;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4969;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4733 $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 1.1290 -2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -1.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -1.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > 55428 > 19577 > 39577 > 224_GEOGSE_v1a > C4H7NO2 > 101.1039 > defined organic > parent > tested chemical > Aminocyclopropane Carboxylic Acid > 22059-21-8 > single chemical compound > 1-aminocyclopropanecarboxylic acid > O=C(O)C1(N)CC1 > O=C(O)C1(N)CC1 > InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H > PAJPWUMXBYXFCZ-BRMMOCHJCR > 20080429 > microarray > Treatment > GSE5512 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5512 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 3.9908 -2.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3267 -3.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3267 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9924 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3283 -2.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3191 -2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -4.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -4.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -3.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -5.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 1 0 0 0 2 4 1 0 0 0 0 2 8 1 6 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 1 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 10 1 6 0 0 0 8 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55429 > 17641 > 37641 > 225_GEOGSE_v1a > C8H15NO6 > 221.2078 > defined organic > parent > monomer of polymer > Chitin > 1398-61-4 > macromolecule > beta-1-4 linkages; stereochem > 2-acetamido-2-deoxy-beta-D-glucopyranose > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H > OVRNDRQMDRJTHS-HEEJIFACDV > 20080429 > microarray > Treatment > GSE3273 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3273 $$$$ 57 60 0 0 0 0 0 0 0 0999 V2000 14.5280 2.1034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5277 0.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7403 2.8026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7403 4.2031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9526 4.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5283 4.9039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5283 6.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 4.2095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3158 2.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1122 4.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 4.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 7.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3260 8.3890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1140 9.0898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1140 10.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 8.3954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6979 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9098 6.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1041 6.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 6.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6879 4.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4856 8.3975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2736 9.0983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0613 8.3991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8491 9.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 7.0039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8571 6.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 6.3026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4856 6.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 4.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4840 4.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 7.0006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4329 6.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2123 7.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 6.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 8.4027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 9.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 9.1019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6368 8.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 10.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 11.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 4.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 4.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 10.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 11.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 10.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 12.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5383 9.0882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5386 10.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 11.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7508 11.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9523 2.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9523 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7400 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 3 1 1 0 0 0 0 9 1 1 0 0 0 0 3 54 1 1 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 12 7 1 6 0 0 0 9 8 1 0 0 0 0 8 10 1 6 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 19 12 1 0 0 0 0 13 50 1 1 0 0 0 14 13 1 0 0 0 0 14 15 1 6 0 0 0 16 14 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 0 0 0 0 22 17 1 6 0 0 0 19 18 1 0 0 0 0 18 20 1 6 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 29 22 1 0 0 0 0 23 46 1 1 0 0 0 24 23 1 0 0 0 0 24 25 1 6 0 0 0 26 24 1 0 0 0 0 26 27 1 1 0 0 0 28 26 1 0 0 0 0 32 27 1 1 0 0 0 29 28 1 0 0 0 0 28 30 1 6 0 0 0 31 30 1 0 0 0 0 33 32 1 0 0 0 0 39 32 1 0 0 0 0 33 42 1 6 0 0 0 34 33 1 0 0 0 0 34 35 1 1 0 0 0 36 34 1 0 0 0 0 36 37 1 6 0 0 0 38 36 1 0 0 0 0 39 38 1 0 0 0 0 38 40 1 1 0 0 0 41 40 1 0 0 0 0 43 42 1 0 0 0 0 44 43 2 0 0 0 0 45 43 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 47 1 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 51 1 0 0 0 0 55 54 1 0 0 0 0 56 55 2 0 0 0 0 57 55 1 0 0 0 0 M END > 55430 > 23717 > 43717 > 226_GEOGSE_v1a > C8H15NO6 > 221.2078 > defined organic > parent > monomer of polymer > chito-tetramers > NOCAS > macromolecule > 4 beta-D-N-acetylglucosamines with 1->4 linkages; stereochem > 2-acetamido-2-deoxy-beta-D-glucopyranose > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > 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 > OVRNDRQMDRJTHS-HEEJIFACDV > 20080429 > microarray > Treatment > GSE2538 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 3.9908 -2.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3267 -3.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3267 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9924 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3283 -2.3035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3191 -2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -4.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -4.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -3.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -5.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 1 0 0 0 2 4 1 0 0 0 0 2 8 1 6 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 1 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 10 1 6 0 0 0 8 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55431 > 17641 > 41158 > 227_GEOGSE_v1a > C8H15NO6 > 221.2078 > defined organic > parent > hydrolyzed chitin > NOCAS > beta-D-N-acetylglucosamines with 1->4 linkages hydrolyzed to varying extents; stereochem > 2-acetamido-2-deoxy-beta-D-glucopyranose > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C > InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H > OVRNDRQMDRJTHS-HEEJIFACDV > 20080429 > microarray > Treatment > GSE2538 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2538 $$$$ 11 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -1.1553 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5006 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -3.6341 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 55432 > 2730 > 22730 > 228_GEOGSE_v1a > C6H15ClN2O2 > 182.6485 > defined organic > salt Cl > tested chemical > Carbachol > 51-83-2 > single chemical compound > ammonium > 2-[(aminocarbonyl)oxy]-N,N,N-trimethylethanaminium chloride > NC(=O)OCC[N+](C)(C)C.[Cl-] > NC(=O)OCC[N+](C)(C)C > InChI=1/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H/fC6H15N2O2.Cl/h7H2;1h/q+1;-1 > AIXAANGOTKPUOY-MLFJRGSCCV > 20080429 > microarray > Treatment > GSE4287 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4287 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55433 > 41054 > 229_GEOGSE_v1a > no structure > no structure > Kinesin-5-inhibitor > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7969 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7969 $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 4.8433 2.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 1.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4157 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 4.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 3.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 2 3 1 1 0 0 0 8 2 1 0 0 0 0 5 3 2 0 0 0 0 10 3 1 0 0 0 0 5 4 1 0 0 0 0 11 4 2 0 0 0 0 9 6 1 0 0 0 0 9 8 1 0 0 0 0 12 10 2 0 0 0 0 12 11 1 0 0 0 0 M END > 55434 > 930 > 20930 > 230_GEOGSE_v1a > C10H14N2 > 162.2316 > defined organic > parent > tested chemical > nicotine > 54-11-5 > single chemical compound > stereochem > 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine > CN(CCC2)[C@@H]2[C@]1=CN=CC=C1 > CN(CCC2)[C@@H]2[C@]1=CN=CC=C1 > InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 > SNICXCGAKADSCV-JTQLQIEIBP > 20080429 > microarray > Treatment > GSE11208;GSE6614;GSE11142;GSE5320;GSE11208;GSE11142 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6614;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11142;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5320;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11142 $$$$ 10 11 0 0 0 0 0 0 0 0999 V2000 4.9855 -1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -2.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -2.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -0.4188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 M END > 55435 > 21091 > 41091 > 231_GEOGSE_v1a > C6H10N4 > 138.1704 > defined organic > parent > tested chemical > Pentylenetetrazol (PTZ) > 54-95-5 > single chemical compound > 6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine > N12N=NN=C1CCCCC2 > N12N=NN=C1CCCCC2 > InChI=1/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 > CWRVKFFCRWGWCS-UHFFFAOYAS > 20080429 > microarray > Treatment > GSE7120;GSE7156;GSE10850;GSE10852 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7120;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7156;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10850;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10852 $$$$ 16 16 0 0 1 0 0 0 0 0999 V2000 5.6673 -2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -0.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -2.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -2.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -2.0452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1077 -2.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3270 -1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -0.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -3.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 -4.3090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 6 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55436 > 21096 > 41096 > 232_GEOGSE_v1a > C11H17ClN2O2 > 244.7179 > defined organic > complex HCl > tested chemical > Pilocarpine hydrochloride (PILO) > 54-71-7 > single chemical compound > parent [92-13-7]; stereochem > (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one hydrochloride > CN1C(C[C@@H]2[C@H](CC)C(OC2)=O)=CN=C1.Cl > CN1C(C[C@@H]2[C@H](CC)C(OC2)=O)=CN=C1 > InChI=1/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1 > RNAICSBVACLLGM-GNAZCLTHBZ > 20080429 > microarray > Treatment > GSE7787 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7787 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55437 > 35038 > 233_GEOGSE_v1a > no structure > no structure > Cigarette smoke (CS) > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7079;GSE7310;GSE1276;GSE4516;GSE10072;GSE2302;GSE6854;GSE10700;GSE10718 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7079;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7310;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1276;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4516;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2302;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6854;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10700;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10718 $$$$ 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 > 55438 > 17131 > 37131 > 234_GEOGSE_v1a > C18H19N3O3S > 357.4268 > defined organic > parent > tested chemical > Rosiglitazone > 122320-73-4 > single chemical compound > 5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione > O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1 > O=C3SC(C(N3)=O)CC2=CC=C(C=C2)OCCN(C)C1=NC=CC=C1 > 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 > YASAKCUCGLMORW-UYBDAZJACF > 20080429 > microarray > Treatment > GSE1011;GSE5679;GSE5509;GSE8858;GSE5184;GSE1458;GSE7193;GSE7027;GSE7035;GSE4683;GSE11343;GSE9183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1011;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5184;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7035;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11343;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183 $$$$ 30 36 0 0 1 0 0 0 0 0999 V2000 6.1019 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0752 -3.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0752 -4.6944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0651 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0468 -3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -5.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -4.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -1.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0651 -1.7635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0367 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -5.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -5.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 -4.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -4.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -4.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 -5.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 8 1 0 0 0 0 1 24 1 6 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 6 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 6 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 1 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 1 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 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 55439 > 3600 > 23600 > 235_GEOGSE_v1a > C21H22N2O2 > 334.4116 > defined organic > parent > tested chemical > Strychnine (STR) > 57-24-9 > single chemical compound > stereochem > strychnidin-10-one > [C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7 > [C@@H]12C=6CN7[C@@H](C1)[C@@]4([C@@H]3[C@@H]2[C@H](CC(N3c5ccccc45)=O)OCC=6)CC7 > InChI=1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 > QMGVPVSNSZLJIA-FVWCLLPLBR > 20080429 > microarray > Treatment > GSE7786 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7786 $$$$ 10 8 0 0 0 0 0 0 0 0999 V2000 1.9835 -2.3064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6689 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -4.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -1.8590 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > 55440 > 21137 > 41137 > 236_GEOGSE_v1a > C8H20ClN > 165.7041 > defined organic > salt Cl > tested chemical > Tetraethylammonium Chloride > 56-34-8 > single chemical compound > ammonium > N,N,N-triethylethanaminium chloride > CC[N+](CC)(CC)CC.[Cl-] > CC[N+](CC)(CC)CC > InChI=1/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1/fC8H20N.Cl/h;1h/qm;-1 > YMBCJWGVCUEGHA-YNKAASQQCC > 20080429 > microarray > Combination_Treatment > GSE7783 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7783 $$$$ 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 > 55441 > 4882 > 24882 > 237_GEOGSE_v1a > C15H23NO4 > 281.3474 > defined organic > parent > tested chemical > Cycloheximide > 66-81-9 > single chemical compound > stereochem > 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione > C[C@H]1C[C@H](C)C([C@@]([C@H](O)CC(CC(N2)=O)CC2=O)([H])C1)=O > C[C@H]1C[C@H](C)C([C@@]([C@H](O)CC(CC(N2)=O)CC2=O)([H])C1)=O > 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 > YPHMISFOHDHNIV-RFQUBMFVDL > 20080429 > microarray > Combination_Treatment > GSE3543;GSE9458;GSE3060;GSE8858;GSE56 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3543;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE56 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 10.7602 -3.1958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4474 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 -2.3027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9618 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 -3.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -3.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -3.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4474 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9955 -4.2180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 55442 > 331 > 20331 > 238_GEOGSE_v1a > C13H14Cl2O3 > 289.1545 > defined organic > parent > tested chemical > Ciprofibrate > 52214-84-3 > single chemical compound > 2-{[4-(2,2-dichlorocyclopropyl)phenyl]oxy}-2-methylpropanoic acid > ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl > ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl > InChI=1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/f/h16H > KPSRODZRAIWAKH-WYUMXYHSCN > 20080429 > microarray > Vehicle > GSE2853;GSE335 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2853;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE335 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 55443 > 44 > 20044 > 239_GEOGSE_v1a > C3H6O > 58.0791 > defined organic > parent > tested chemical > Allyl alcohol > 107-18-6 > single chemical compound > prop-2-en-1-ol > C=CCO > C=CCO > InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2 > XXROGKLTLUQVRX-UHFFFAOYAC > 20080429 > microarray > Vehicle > GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55444 > 9868 > 29868 > 240_GEOGSE_v1a > C33H35FN2O5 > 558.6398 > defined organic > parent > tested chemical > Atorvastatin > 134523-00-5 > single chemical compound > stereochem > (3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid > 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 > 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 > 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 > XUKUURHRXDUEBC-WPPSOWBEDM > 20080429 > microarray > Vehicle > GSE2187;GSE2450;GSE8686;GSE8858;GSE11393 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2450;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11393 $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 13.8087 -3.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9528 -3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6486 -4.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1129 -3.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -3.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 -1.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 -3.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9528 -1.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -1.9819 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 9.2005 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 -4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2005 -3.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 -1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1320 -2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4694 -5.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 -1.9819 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 23 1 0 0 0 0 1 24 1 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 22 25 1 0 0 0 0 M END > 55445 > 9869 > 29869 > 241_GEOGSE_v1a > C19H20ClNO4 > 361.8194 > defined organic > parent > tested chemical > Bezafibrate > 41859-67-0 > single chemical compound > 2-(4-{2-[(4-chlorobenzoyl)amino]ethyl}phenoxy)-2-methylpropanoic acid > O=C(O)C(C)(C)OC1=CC=C(CCNC(C(C=C2)=CC=C2Cl)=O)C=C1 > O=C(O)C(C)(C)OC1=CC=C(CCNC(C(C=C2)=CC=C2Cl)=O)C=C1 > InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H > IIBYAHWJQTYFKB-NPQUBYNZCU > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE10417 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10417 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 4.6068 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 -5.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 -2.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55446 > 336 > 20336 > 242_GEOGSE_v1a > C12H15ClO3 > 242.6987 > defined organic > parent > tested chemical > Clofibrate > 637-07-0 > single chemical compound > ethyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate > CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C > CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C > InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 > KNHUKKLJHYUCFP-UHFFFAOYAE > 20080429 > microarray > Vehicle > GSE2187;GSE4111;GSE95;GSE8858;GSE7837;GSE2303 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303 $$$$ 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 > 55447 > 9871 > 29871 > 243_GEOGSE_v1a > C22H17ClN2 > 344.8368 > defined organic > parent > tested chemical > Clotrimazole > 23593-75-1 > single chemical compound > 1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole > ClC4=C(C=CC=C4)C(N2C=CN=C2)(C3=CC=CC=C3)C1=CC=CC=C1 > ClC4=C(C=CC=C4)C(N2C=CN=C2)(C3=CC=CC=C3)C1=CC=CC=C1 > 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 > VNFPBHJOKIVQEB-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 2.1653 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -3.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -7.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -9.3737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -5.3055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -8.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -3.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -5.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -5.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -9.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -3.9838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 -5.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -7.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -5.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0550 -7.9677 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 -7.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -5.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 -5.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -7.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 13 2 0 0 0 0 8 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 M END > 55448 > 9872 > 29872 > 244_GEOGSE_v1a > C18H15Cl3N2O > 381.6835 > defined organic > parent > tested chemical > Econazole > 27220-47-9 > single chemical compound > 1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole > ClC(C=C(Cl)C=C2)=C2C(OCC3=CC=C(C=C3)Cl)CN1C=NC=C1 > ClC(C=C(Cl)C=C2)=C2C(OCC3=CC=C(C=C3)Cl)CN1C=NC=C1 > InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 > LEZWWPYKPKIXLL-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55449 > 584 > 20584 > 245_GEOGSE_v1a > C2H6O > 46.0684 > defined organic > parent > tested chemical > Ethanol (EtOH) > 64-17-5 > single chemical compound > ethanol > CCO > CCO > InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 > LFQSCWFLJHTTHZ-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE2187;GSE1072;GSE2718;GSE3727;GSE3033;GSE2224;GSE5200;GSE5152;GSE5186;GSE9253;GSE1997;GSE3114;GSE3071;GSE8858;GSE9381;GSE4520;GSE4917 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3727;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3033;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5152;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5186;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9253;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1997;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3114;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9381;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4520;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4917 $$$$ 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 > 55450 > 9874 > 29874 > 246_GEOGSE_v1a > C20H21ClO4 > 360.8313 > defined organic > parent > tested chemical > Fenofibrate > 49562-28-9 > single chemical compound > isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate > O=C(OC(C)C)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O > O=C(OC(C)C)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O > 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 > YMTINGFKWWXKFG-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE6652 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6652 $$$$ 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 > 55451 > 627 > 20627 > 247_GEOGSE_v1a > C13H12F2N6O > 306.2708 > defined organic > parent > tested chemical > fluconazole > 86386-73-4 > single chemical compound > 2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol > N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O > N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O > 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 > RFHAOTPXVQNOHP-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE12055 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12055 $$$$ 30 32 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -2.3006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9848 -3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -3.4565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9883 -4.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -5.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -6.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -8.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 -9.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 -8.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 -7.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -6.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4998 -6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -4.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -9.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -10.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 -11.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 -10.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -8.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -9.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -9.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -8.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -7.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -9.2246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -2.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -1.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 6 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 13 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 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 21 26 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 27 1 0 0 0 0 25 26 2 0 0 0 0 M END > 55452 > 636 > 20636 > 248_GEOGSE_v1a > C24H26FNO4 > 411.4659 > defined organic > parent > tested chemical > Fluvastatin > 93957-54-1 > single chemical compound > stereochem > (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid > O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O > O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O > InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1/f/h29H > FJLGEFLZQAZZCD-JJYPFDQXDN > 20080429 > microarray > Treatment > GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 4.6120 -1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0699 -1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2240 -2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -3.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 55453 > 652 > 20652 > 249_GEOGSE_v1a > C15H22O3 > 250.3334 > defined organic > parent > tested chemical > Genfibrozil > 25812-30-0 > single chemical compound > 5-[(2,5-dimethylphenyl)oxy]-2,2-dimethylpentanoic acid > CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C > CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C > InChI=1/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/f/h16H > HEMJJKBWTPKOJG-WYUMXYHSCS > 20080429 > microarray > Treatment > GSE2187;GSE95;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 49 55 0 0 1 0 0 0 0 0999 V2000 4.3394 -7.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -8.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -7.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -8.4544 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3467 -9.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -10.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -6.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -9.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6564 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 -7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6515 -7.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2951 -7.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6168 -7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2902 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6120 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2853 -7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6071 -7.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2805 -5.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6023 -5.8607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3754 -4.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6473 -5.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9216 -3.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9240 -3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1984 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4703 -1.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4678 -2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1686 -3.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7446 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.6771 -3.4416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.9691 -5.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4928 -6.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8444 -7.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7172 -8.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9393 -8.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7896 -6.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6473 -6.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3754 -6.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6120 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2902 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6564 -8.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -8.1801 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 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 3 8 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 8 9 2 0 0 0 0 11 12 2 0 0 0 0 11 49 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 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 47 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 46 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 38 1 6 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 48 49 2 0 0 0 0 M END > 55454 > 3180 > 23180 > 250_GEOGSE_v1a > C35H38Cl2N8O4 > 705.6334 > defined organic > parent > tested chemical > Intraconazole > 84625-61-6 > single chemical compound > stereochem > 4-(4-{4-[4-({[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}oxy)phenyl]piperazin-1-yl}phenyl)-2-(1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one > N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7 > N\1(C(N(C(CC)C)/N=C/1)=O)c7ccc(N2CCN(CC2)c6ccc(OC[C@@H]5O[C@](c3c(cc(cc3)Cl)Cl)(Cn4ncnc4)OC5)cc6)cc7 > InChI=1/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 > VHVPQPYKVGDNFY-ZPGVKDDIBW > 20080429 > microarray > Treatment > GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 37 41 0 0 1 0 0 0 0 0999 V2000 14.1114 -4.1404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5359 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 -5.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -5.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -3.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -5.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5359 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0990 -2.0322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4343 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -5.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0990 -3.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6754 -4.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0165 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6754 -7.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 -5.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -5.3749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7638 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1626 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -4.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0223 -4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8340 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3773 -7.0462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 -5.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8340 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6226 -5.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -6.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9925 -7.0462 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4401 -6.6854 0.0000 H 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 5 1 0 0 0 0 1 11 1 1 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 14 2 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 10 36 1 0 0 0 0 12 30 1 0 0 0 0 14 27 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 32 1 1 0 0 0 16 37 1 6 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 25 34 2 0 0 0 0 26 33 1 0 0 0 0 27 30 2 0 0 0 0 27 35 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > 55455 > 9879 > 29879 > 251_GEOGSE_v1a > C26H28Cl2N4O4 > 531.4309 > defined organic > parent > tested chemical > Ketoconazole > 65277-42-1 > single chemical compound > stereochem > 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine > O=C(C)N(CC4)CCN4C(C=C5)=CC=C5OC[C@]2([H])O[C@@](OC2)(CN3C=NC=C3)[C@@]1=CC=C(Cl)C=C1Cl > O=C(C)N(CC4)CCN4C(C=C5)=CC=C5OC[C@]2([H])O[C@@](OC2)(CN3C=NC=C3)[C@@]1=CC=C(Cl)C=C1Cl > InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 > XMAYWYJOQHXEEK-OZXSUGGEBE > 20080429 > microarray > Treatment > GSE2187;GSE5014;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 30 32 0 0 1 0 0 0 0 0999 V2000 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 > 55456 > 784 > 20784 > 252_GEOGSE_v1a > C24H36O5 > 404.5396 > defined organic > parent > tested chemical > Lovastatin > 75330-75-5 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > PCZOHLXUXFIOCF-BXMDZJJMBQ > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE6652 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6652 $$$$ 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 > 55457 > 3319 > 23319 > 253_GEOGSE_v1a > C18H14Cl4N2O > 416.1286 > defined organic > parent > tested chemical > Miconazole > 22916-47-8 > single chemical compound > 1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole > C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl > C3=C(Cl)C(C(CN1C=NC=C1)OCC2=CC=C(Cl)C=C2Cl)=CC=C3Cl > 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 > BYBLEWFAAKGYCD-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 M END > 55458 > 515 > 20515 > 254_GEOGSE_v1a > C3H7NO > 73.0938 > defined organic > parent > tested chemical > N,N-Dimethylformamide (DMF) > 68-12-2 > single chemical compound > N,N-dimethylformamide > CN(C=O)C > CN(C=O)C > InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3 > ZMXDDKWLCZADIW-UHFFFAOYAS > 20080429 > microarray > Reference > GSE2187;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 3.9928 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55459 > 1028 > 21028 > 255_GEOGSE_v1a > C4H10N2O > 102.135 > defined organic > parent > tested chemical > N-Nitrosodiethylamine > 55-18-5 > single chemical compound > N-ethyl-N-nitrosoethanamine > CCN(CC)N=O > CCN(CC)N=O > InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 > WBNQDOYYEUMPFS-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE2187;GSE8858;GSE8858;GSE8747 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2187;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8747 $$$$ 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 > 55460 > 2808 > 22808 > 256_GEOGSE_v1a > C17H19ClN2S > 318.8642 > defined organic > parent > tested chemical > chloropromazine > 50-53-3 > single chemical compound > 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine > C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3 > C1=CC2=C(C=C1)N(CCCN(C)C)C3=C(S2)C=CC(Cl)=C3 > 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 > ZPEIMTDSQAKGNT-UHFFFAOYAX > 20080429 > microarray > Treatment > GSE1501;GSE8858;GSE8858;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 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 > 55461 > 3388 > 23388 > 257_GEOGSE_v1a > C17H20N4S > 312.4325 > defined organic > parent > tested chemical > Olanzapine > 132539-06-1 > single chemical compound > 2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine > C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4 > C2(N1CCN(C)CC1)=NC4=C(NC3=C2C=C(C)S3)C=CC=C4 > 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 > KVWDHTXUZHCGIO-UHFFFAOYAQ > 20080429 > microarray > Vehicle > GSE1501 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501 $$$$ 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 > 55462 > 3546 > 23546 > 258_GEOGSE_v1a > C21H25N3O2S > 383.5071 > defined organic > parent > tested chemical > Quetiapine > 111974-69-7 > single chemical compound > 2-{[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethyl]oxy}ethanol > S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4 > S2C4=C(N=C(N1CCN(CCOCCO)CC1)C3=C2C=CC=C3)C=CC=C4 > 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 > URKOMYMAXPYINW-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE1501 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501 $$$$ 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 > 55463 > 3656 > 23656 > 259_GEOGSE_v1a > C21H26N2S2 > 370.5745 > defined organic > parent > tested chemical > Thioridazine > 50-52-2 > single chemical compound > 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine > C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4 > C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4 > 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 > KLBQZWRITKRQQV-UHFFFAOYAE > 20080429 > microarray > Treatment > GSE1501;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1501;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 17 17 0 0 0 0 0 0 0 0999 V2000 1.1513 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -3.9882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6053 -5.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -3.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7224 -4.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 55464 > 2833 > 22833 > 260_GEOGSE_v1a > C12H18Cl2N2O > 277.1901 > defined organic > parent > tested chemical > Clenbuterol > 37148-27-9 > single chemical compound > 1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol > C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1 > C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1 > InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 > STJMRWALKKWQGH-UHFFFAOYAC > 20080429 > microarray > Treatment > GSE4490;GSE8093 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8093 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55465 > 37666 > 261_GEOGSE_v1a > no structure > no structure > L-asparaginase > 9015-68-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4071;GSE4397;GSE4072 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4071;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4397;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4072 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1518 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3037 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 55466 > 17694 > 37694 > 262_GEOGSE_v1a > C2H3O2 > 59.0446 > defined organic > parent > tested chemical > Acetate > 71-50-1 > single chemical compound > anion > acetate > O=C(C)[O-] > O=C(C)[O-] > InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1 > QTBSBXVTEAMEQO-KSORUIRRCC > 20080429 > microarray > Treatment > GSE5009 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5009 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 55467 > 1740 > 21740 > 263_GEOGSE_v1a > C4H10O > 74.1216 > defined organic > parent > tested chemical > Butanol > 71-36-3 > single chemical compound > butan-1-ol > CCCCO > CCCCO > InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 > LRHPLDYGYMQRHN-UHFFFAOYAS > 20080429 > microarray > Treatment > GSE5008 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5008 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.9954 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > 55468 > 20432 > 40432 > 264_GEOGSE_v1a > C4H7O2 > 87.0977 > defined organic > parent > tested chemical > Butyrate > 461-55-2 > single chemical compound > anion > butanoate > [O-]C(CCC)=O > [O-]C(CCC)=O > InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1 > FERIUCNNQQJTOY-PAXZUDBGCU > 20080429 > microarray > Treatment > GSE4992;GSE424 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4992;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE424 $$$$ 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 > 55469 > 2855 > 22855 > 265_GEOGSE_v1a > C18H19ClN4 > 326.8233 > defined organic > parent > tested chemical > Clozapine > 5786-21-0 > single chemical compound > 8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine > C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4 > C1(Cl)=CC=C3C(=C1)N=C(N2CCN(C)CC2)C4=C(N3)C=CC=C4 > 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 > QZUDBNBUXVUHMW-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE6512;GSE6511;GSE6467 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6511;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6467 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 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 > 55470 > 14150 > 34150 > 266_GEOGSE_v1a > C21H23ClFNO2 > 375.8642 > defined organic > parent > tested chemical > Haloperidol > 52-86-8 > single chemical compound > 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one > OC2(CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C1=CC=C(Cl)C=C1 > OC2(CCN(CCCC(C3=CC=C(F)C=C3)=O)CC2)C1=CC=C(Cl)C=C1 > 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 > LNEPOXFFQSENCJ-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE6512;GSE6511;GSE6467 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6512;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6511;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6467 $$$$ 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 > 55471 > 18443 > 38443 > 267_GEOGSE_v1a > C17H21NO4 > 303.3529 > defined organic > parent > tested chemical > Cocaine > 50-36-2 > single chemical compound > stereochem > methyl (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate > CN1[C@@H]2C[C@H](OC(C3=CC=CC=C3)=O)[C@H]([C@@](OC)=O)[C@@H]1CC2 > CN1[C@@H]2C[C@H](OC(C3=CC=CC=C3)=O)[C@H]([C@@](OC)=O)[C@@H]1CC2 > 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 > ZPUCINDJVBIVPJ-PFSRBDOWBP > 20080815 > microarray > Treatment > GSE340;GSE6628;GSE8948;GSE9134;GSE6651 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE340;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6628;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8948;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9134;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6651 $$$$ 57 57 0 0 1 0 0 0 0 0999 V2000 14.9687 -3.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2099 -4.5757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7387 -5.7713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0264 -5.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9570 -6.8290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4858 -8.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6923 -6.6911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9106 -7.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -8.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1635 -5.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8993 -4.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3704 -3.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0828 -3.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2091 -4.0928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4850 -5.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 -3.5640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1514 -2.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 -2.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9678 -0.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2555 -0.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9097 -4.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -3.5640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6334 -4.2078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6334 -5.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -6.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3800 -5.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -6.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1267 -5.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -7.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1267 -8.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -8.1167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3800 -9.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -7.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6334 -8.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -3.5640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3800 -4.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -1.6095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6334 -0.2989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -2.2534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9097 -1.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4758 -1.4486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9244 -1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0502 -1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4758 -2.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4758 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5448 -5.9553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9934 -5.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1192 -5.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5448 -7.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5448 -4.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8776 -8.8754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.3261 -8.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4520 -8.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8776 -10.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8776 -7.4499 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 11 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 18 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 21 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 6 0 0 0 23 36 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 43 44 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 48 49 2 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 M END > 55472 > 21074 > 41074 > 268_GEOGSE_v1a > C23H52N6O25S3 > 908.8792 > defined organic > complex 3H2SO4 > tested chemical > Neomycin trisulfate > 1405-10-3 > single chemical compound > parent [1404-04-2]; stereochem > (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-b-L-idopyranosyl)-b-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-a-D-glucopyranoside trisulfate (salt) > N[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@H]4O)[C@@H]([C@H](C[C@H]4N)N)O[C@H]([C@@H]3N)O[C@@H]([C@H]([C@@H]3O)O)CN)O[C@@H]2CO)O)CN)O)O.O=S(O)(O)=O.O=S(O)(O)=O.O=S(O)(O)=O > N[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@H]4O)[C@@H]([C@H](C[C@H]4N)N)O[C@H]([C@@H]3N)O[C@@H]([C@H]([C@@H]3O)O)CN)O[C@@H]2CO)O)CN)O)O > InChI=1/C23H46N6O13.3H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;;;/m1.../s1/f/h;3*1-2H > KWBUARAINLGYMG-KCELFHMUDX > 20080429 > microarray > Treatment > GSE6050;GSE5991 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6050;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5991 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -5.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 55473 > 108 > 20108 > 269_GEOGSE_v1a > C9H8O4 > 180.1574 > defined organic > parent > tested chemical > Aspirin > 50-78-2 > single chemical compound > 2-(acetyloxy)benzoic acid > OC(=O)C1=C(C=CC=C1)OC(=O)C > OC(=O)C1=C(C=CC=C1)OC(=O)C > InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H > BSYNRYMUTXBXSQ-WXRBYKJCCW > 20080429 > microarray > Treatment > GSE424;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE424;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 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 > 55474 > 1218 > 21218 > 270_GEOGSE_v1a > C15H10O7 > 302.2357 > defined organic > parent > tested chemical > Quercetin > 117-39-5 > single chemical compound > 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one > O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O > O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O > 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 > REFJWTPEDVJJIY-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE4256;GSE7222;GSE4257;GSE4258;GSE4259;GSE7259;GSE4262 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4256;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7222;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4257;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4258;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4259;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7259;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4262 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 2.2564 -0.9962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3318 -0.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -2.2432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4006 -0.9962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9850 -2.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7701 -3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -3.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 -1.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -0.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 1 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 6 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 4 11 1 1 0 0 0 5 6 1 1 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 M END > 55475 > 3081 > 41159 > 271_GEOGSE_v1a > C6H12O6 > 180.1559 > defined organic > parent > monomer of polymer > Frutooligosaccharides (FOS) > NOCAS > macromolecule > fructose polymer with 1 to 7 fructose units; stereochem > beta-D-fructofuranose > O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO > O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO > InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 > RFSUNEUAIZKAJO-ARQDHWQXBD > 20080429 > microarray > Treatment > GSE5943 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5943 $$$$ 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 > 55476 > 17125 > 37125 > 272_GEOGSE_v1a > C29H31N7O > 493.6027 > defined organic > parent > tested chemical > Imatinib > 152459-95-5 > single chemical compound > 4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide > O=C(NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)C(C=C2)=CC=C2CN1CCN(C)CC1 > O=C(NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)=C(C)C=C3)C(C=C2)=CC=C2CN1CCN(C)CC1 > 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 > KTUFNOKKBVMGRW-RPGFEBOUCX > 20080429 > microarray > Treatment > GSE2810;GSE3312;GSE2535;GSE1418;GSE1922;GSE12211 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3312;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2535;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1418;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1922;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12211 $$$$ 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 > 55477 > 20979 > 40979 > 273_GEOGSE_v1a > C22H26ClN7O2S > 488.0055 > defined organic > parent > tested chemical > BMS-354825 (Dasatinib) > 302962-49-8 > single chemical compound > N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide > OCCN1CCN(C2=CC(NC3=NC=C(C(NC4=C(C)C=CC=C4Cl)=O)S3)=NC(C)=N2)CC1 > OCCN1CCN(C2=CC(NC3=NC=C(C(NC4=C(C)C=CC=C4Cl)=O)S3)=NC(C)=N2)CC1 > 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 > ZBNZXTGUTAYRHI-VEORKLDJCJ > 20080429 > microarray > Treatment > GSE2810;GSE6569 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6569 $$$$ 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 > 55478 > 20962 > 40962 > 274_GEOGSE_v1a > C28H24O2 > 392.489 > defined organic > parent > tested chemical > AGN193109 > 171746-21-7 > single chemical compound > 4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid > OC(C1=CC=C(C#CC4=CC2=C(C=C4)C(C)(C)CC=C2C3=CC=C(C)C=C3)C=C1)=O > OC(C1=CC=C(C#CC4=CC2=C(C=C4)C(C)(C)CC=C2C3=CC=C(C)C=C3)C=C1)=O > 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 > NCEQLLNVRRTCKJ-PKRZOPRNCY > 20080429 > microarray > Treatment > GSE5679 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679 $$$$ 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 > 55479 > 20758 > 40758 > 275_GEOGSE_v1a > C22H25NO3 > 351.4388 > defined organic > parent > tested chemical > AM580 > 102121-60-8 > single chemical compound > 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid > O=C(NC3=CC=C(C(O)=O)C=C3)C2=CC1=C(C=C2)C(C)(C)CCC(C)1C > O=C(NC3=CC=C(C(O)=O)C=C3)C2=CC1=C(C=C2)C(C)(C)CCC(C)1C > 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 > SZWKGOZKRMMLAJ-HPRFPMAVCY > 20080429 > microarray > Treatment > GSE5679 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5679 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55480 > 40904 > 276_GEOGSE_v1a > no structure > no structure > procyanidin oligomers (dp3.9) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9647 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9647 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55481 > 40629 > 277_GEOGSE_v1a > no structure > no structure > Transforming Growth Factor-beta (TGF- beta) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4906;GSE6676;GSE7503;GSE8730;GSE10847;GSE7497;GSE2567;GSE7436;GSE7436;GSE400;GSE1724 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6676;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7503;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8730;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10847;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7497;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2567;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7436;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7436;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE400;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1724 $$$$ 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 > 55482 > 2308 > 22308 > 278_GEOGSE_v1a > C15H10O5 > 270.2369 > defined organic > parent > tested chemical > Genistein (GEN) > 446-72-0 > single chemical compound > 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one > O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O > O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O > 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 > TZBJGXHYKVUXJN-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE8571;GSE8572;GSE8570;GSE6879;GSE1839;GSE9936;GSE5200;GSE2889;GSE1819;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8571;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8572;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8570;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6879;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1839;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9936;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2889;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1819;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Hg 0 3 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55483 > 4198 > 24198 > 279_GEOGSE_v1a > CH3Hg > 215.624 > organometallic > tested chemical > MeHg > 22967-92-6 > single chemical compound > cation > Methylmercury II > [Hg+]C > InChI=1/CH3.Hg/h1H3;/q;+1/rCH3Hg/c1-2/h1H3/q+1 > DBUXSCUEGJMZAE-JPUIZPALAZ > 20080429 > microarray > Treatment > GSE1072;GSE9271 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9271 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 4.6003 -4.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -4.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -6.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -6.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -6.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -5.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -7.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -2.6622 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -8.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -8.6468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9110 -9.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -10.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -7.9866 0.0000 C 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 2 3 2 0 0 0 0 2 4 1 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 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 19 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 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 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 55484 > 21097 > 41097 > 280_GEOGSE_v1a > C21H21ClN2O > 352.8572 > defined organic > parent > tested chemical > PK 11195 > 85532-75-8 > single chemical compound > N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide > O=C(N(C(C)CC)C)C1=CC2=C(C=CC=C2)C(C3=CC=CC=C3Cl)=N1 > O=C(N(C(C)CC)C)C1=CC2=C(C=CC=C2)C(C3=CC=CC=C3Cl)=N1 > InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 > RAVIZVQZGXBOQO-UHFFFAOYAC > 20080429 > microarray > Treatment > GSE1072 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 3.4947 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -1.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -4.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -4.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -5.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -7.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -7.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -8.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -9.6009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 55485 > 21116 > 41116 > 281_GEOGSE_v1a > C16H12Cl2N2O > 319.1853 > defined organic > parent > tested chemical > Ro5-4864 > 14439-61-3 > single chemical compound > tautomers > 7-chloro-5-(4-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one > O=C1N(C)C(C=CC(Cl)=C2)=C2C(C3=CC=C(Cl)C=C3)=NC1 > O=C1N(C)C(C=CC(Cl)=C2)=C2C(C3=CC=C(Cl)C=C3)=NC1 > InChI=1/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3 > PUMYFTJOWAJIKF-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE1072 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1072 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55486 > 40858 > 282_GEOGSE_v1a > no structure > no structure > Gonadotrophin Releasing Hormone (GnRH) > 9034-40-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4865;GSE382 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE382 $$$$ 20 19 0 0 0 0 0 0 0 0999 V2000 1.1545 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0932 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2477 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3907 -5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2477 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 -7.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 -8.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 -9.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -9.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 55487 > 21003 > 41003 > 283_GEOGSE_v1a > C18H32O2 > 280.4455 > defined organic > parent > tested chemical > cis-9, trans-11 conjugated linoleic acid (CLA) > NOCAS > single chemical compound > stereochem > (9Z,11E)-octadeca-9,11-dienoic acid > O=C(O)CCCCCCC\C=C/C=C/CCCCCC > O=C(O)CCCCCCC\C=C/C=C/CCCCCC > InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-/f/h19H > JBYXPOFIGCOSSB-DIZLFNLADQ > 20080429 > microarray > Treatment > GSE10193;GSE8684 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8684 $$$$ 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 > 55488 > 21003 > 41006 > 284_GEOGSE_v1a > C18H32O2 > 280.4455 > defined organic > parent > representative component in mixture > Conjugated linoleic acid (CLA) > NOCAS > mixture or formulation > mixture of conjugated linoleic acids; structure shown (9Z,11E)-octadeca-9,11-dienoic acid > (9Z,11E)-octadeca-9,11-dienoic acid > O=C(O)CCCCCCC\C=C/C=C/CCCCCC > O=C(O)CCCCCCC\C=C/C=C/CCCCCC > 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 > JBYXPOFIGCOSSB-DIZLFNLADQ > 20080429 > microarray > Treatment > GSE10193;GSE8681 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8681 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55489 > 41041 > 285_GEOGSE_v1a > no structure > no structure > Human Growth Hormone (hGH) > 12629-01-5 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2962 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2962 $$$$ 18 20 0 0 1 0 0 0 0 0999 V2000 1.7185 -5.3623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 -4.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -6.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -5.3623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6279 -6.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3103 -4.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -7.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -3.2301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -3.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 1 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 1 0 0 0 5 8 1 6 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 18 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 55490 > 21007 > 41007 > 286_GEOGSE_v1a > C10H13N5O3 > 251.2419 > defined organic > parent > tested chemical > Cordycepin (3'-deoxyadenosine) > 73-03-0 > single chemical compound > 3'-deoxyadenosine > OC[C@H]1O[C@@H](N3C2=C(N=C3)C(N)=NC=N2)[C@H](O)C1 > OC[C@H]1O[C@@H](N3C2=C(N=C3)C(N)=NC=N2)[C@H](O)C1 > InChI=1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1/f/h11H2 > OFEZSBMBBKLLBJ-KOEKMUEFDM > 20080429 > microarray > Treatment > GSE9231 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9231 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 4.5953 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -3.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 M END > 55491 > 20451 > 40451 > 287_GEOGSE_v1a > C4H9N3O2 > 131.1332 > defined organic > parent > tested chemical > Creatine > 57-00-1 > single chemical compound > N-carbamimidoyl-N-methylglycine > N=C(N)N(C)CC(O)=O > N=C(N)N(C)CC(O)=O > InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2 > CVSVTCORWBXHQV-FVNFBLHMCI > 20080429 > microarray > Vehicle > GSE5140 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5140 $$$$ 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 > 55492 > 898 > 20898 > 288_GEOGSE_v1a > C15H18N4O5 > 334.3272 > defined organic > parent > tested chemical > Mitomycin C (MMC) > 50-07-7 > single chemical compound > stereochem; tautomers > [(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 > O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H] > O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H] > 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 > NWIBSHFKIJFRCO-XPNHIKBZDF > 20080429 > microarray > Treatment > GSE812;GSE33;GSE8858;GSE810;GSE622;GSE818;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE812;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE33;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE810;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE622;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE818;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 59 63 0 0 1 0 0 0 0 0999 V2000 6.0513 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6916 6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6916 4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 2.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8893 6.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 4.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 6.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 6.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 8.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8893 8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 9.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0513 11.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8694 10.4481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9208 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 6.9812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1027 2.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 10.4481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9208 2.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 9.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5453 0.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 6.2562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8893 11.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2648 2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 10.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6916 9.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1027 0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3162 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 11.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6916 10.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 8.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 2.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 8.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5453 2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3162 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 11.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 9.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 7.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 12.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 6.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3162 8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 12.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 9.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 9.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 10.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 7.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 5.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 46 1 6 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 14 2 0 0 0 0 13 32 2 0 0 0 0 14 47 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 1 0 0 0 16 25 1 0 0 0 0 16 34 2 0 0 0 0 17 19 1 0 0 0 0 17 54 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 6 0 0 0 19 44 1 6 0 0 0 20 24 2 0 0 0 0 21 30 1 0 0 0 0 21 59 1 6 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 45 1 6 0 0 0 23 37 1 0 0 0 0 25 33 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 27 50 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 49 1 6 0 0 0 31 33 1 0 0 0 0 31 38 2 0 0 0 0 35 43 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 52 1 1 0 0 0 49 53 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 M END > 55493 > 1244 > 21244 > 289_GEOGSE_v1a > C43H58N4O12 > 822.9402 > defined organic > parent > tested chemical > Rifampicin (Rif) > 13292-46-1 > single chemical compound > SV form [6998-60-3]; stereochem > (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate > O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O > O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O > InChI=1/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1/f/h45H > JQXXHWHPUNPDRT-SUOBQDSDDO > 20080429 > microarray > Treatment > GSE820;GSE10440;GSE1642;GSE821 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE820;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE821 $$$$ 34 36 0 0 1 0 0 0 0 0999 V2000 6.7452 -2.6614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4662 -3.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7452 -3.9767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3191 -4.6344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6133 -4.6344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6133 -2.0037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4662 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -2.2331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3191 -5.9498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0300 -4.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -3.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 -5.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8843 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -6.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -6.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3126 -0.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 -0.9789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7889 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5384 -1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -4.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -5.9498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3191 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 -2.6155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5711 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 -5.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -7.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -5.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 -3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -3.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2952 -1.5601 0.0000 Na 0 3 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 > 55494 > 13389 > 33389 > 290_GEOGSE_v1a > C24H39NaO4 > 414.5538 > defined organic > salt Na > tested chemical > Sodium Deoxycholate > 302-95-4 > single chemical compound > stereochem > sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate > O=C([O-])CC[C@@H](C)[C@]3([H])[C@]1(C)[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]2(C)[C@@]4([H])C[C@H](O)CC2)([H])C[C@@H]1O.[Na+] > 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 > InChI=1/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1/fC24H39O4.Na/q-1;m > FHHPUSMSKHSNKW-QBGIFREQDT > 20080429 > microarray > Treatment > GSE10110 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10110 $$$$ 94 99 0 0 0 0 0 0 0 0999 V2000 10.5401 -15.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7492 -16.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 -15.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 -17.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5743 -16.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6161 -21.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -22.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 -22.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 -23.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1978 -23.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 -17.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -18.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -16.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -18.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -17.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -15.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -14.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -17.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 -19.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1065 -20.6619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -20.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -22.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -21.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -20.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -23.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -22.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 -22.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5704 -25.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4564 -24.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0800 -25.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 -26.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 -28.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5439 -29.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1674 -30.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8405 -28.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8709 -30.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 -29.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 -30.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -29.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -29.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -28.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -28.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -27.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -28.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -27.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0876 -31.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7112 -32.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6313 -33.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2549 -35.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1751 -36.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7986 -37.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7188 -38.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3424 -39.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2625 -40.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8861 -41.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1256 -22.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5439 -18.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8405 -19.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 -19.8672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8823 -20.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 -20.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8861 -18.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1409 -18.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0116 -21.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 -22.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5857 -17.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6161 -14.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -16.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 -14.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5439 -13.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6313 -12.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5477 -11.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6352 -10.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3348 -10.7074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8481 -11.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9736 -12.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1865 -13.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3120 -14.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5249 -14.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6086 -16.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8215 -16.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9470 -18.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1600 -18.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2854 -20.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5515 -9.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6390 -8.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5135 -7.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6428 -6.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5173 -4.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6048 -4.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5211 -2.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6086 -2.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5249 -0.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6124 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 69 1 0 0 0 0 2 4 2 0 0 0 0 2 66 1 0 0 0 0 3 5 1 0 0 0 0 3 67 1 0 0 0 0 4 5 1 0 0 0 0 5 68 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 27 2 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 68 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 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 17 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 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 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 35 2 0 0 0 0 34 46 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 61 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 66 2 0 0 0 0 58 60 2 0 0 0 0 58 62 1 0 0 0 0 59 61 1 0 0 0 0 60 61 1 0 0 0 0 60 64 1 0 0 0 0 62 63 1 0 0 0 0 64 65 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 72 74 2 0 0 0 0 73 85 1 0 0 0 0 73 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 83 84 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 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > 55495 > 21119 > 41119 > 291_GEOGSE_v1a > C71H109N7O16 > 1316.6625 > defined organic > parent > tested chemical > sapphyrin PCI-2050 > NOCAS > single chemical compound > stereochem; tautomers > 2-[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-18-(11-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-12-oxo-2,5,8,13-tetraoxa-11-azahexadecan-16-yl)-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaen-9-yl]ethyl bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate > O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC2=C(C)/C(N=C2/C=C6\N/C(C(CC)=C6CC)=C\C(C(CCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C5C)=N/C5=C\C4=C(CC)C(C)=C3N4)=C/C1=C(CC)C(C)=C3N1 > O=C(N(CCOCCOCCOC)CCOCCOCCOC)OCCCC2=C(C)/C(N=C2/C=C6\N/C(C(CC)=C6CC)=C\C(C(CCOC(N(CCOCCOCCOC)CCOCCOCCOC)=O)=C5C)=N/C5=C\C4=C(CC)C(C)=C3N4)=C/C1=C(CC)C(C)=C3N1 > InChI=1/C71H109N7O16/c1-13-54-52(7)68-69-53(8)55(14-2)63(76-69)47-61-51(6)59(19-25-94-71(80)78(22-28-87-40-44-91-36-32-83-11)23-29-88-41-45-92-37-33-84-12)67(73-61)49-65-57(16-4)56(15-3)64(74-65)48-66-58(50(5)60(72-66)46-62(54)75-68)18-17-24-93-70(79)77(20-26-85-38-42-89-34-30-81-9)21-27-86-39-43-90-35-31-82-10/h46-49,74-76H,13-45H2,1-12H3/b60-46-,61-47-,62-46-,63-47-,64-48-,65-49-,66-48-,67-49-,69-68- > ONIUXUFDUMRTGE-IGEZUSLPBN > 20080429 > microarray > Treatment > GSE6400 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6400 $$$$ 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 > 55496 > 31 > 20031 > 292_GEOGSE_v1a > C62H86N12O16 > 1255.417 > defined organic > parent > tested chemical > Actinomycin D > 50-76-0 > single chemical compound > stereochem > 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 > 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 > 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 > 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 > RJURFGZVJUQBHK-HQANWYOLDQ > 20080429 > microarray > Treatment > GSE6400;GSE6728;GSE2238 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6400;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6728;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55497 > 36770 > 293_GEOGSE_v1a > no structure > no structure > hCG > 9002-61-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4260 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4260 $$$$ 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 > 55498 > 365 > 20365 > 294_GEOGSE_v1a > C62H111N11O12 > 1202.6112 > defined organic > parent > tested chemical > Cyclosporin A > 59865-13-3 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > PMATZTZNYRCHOR-HXPUBHAIDY > 20080429 > microarray > Vehicle > GSE1403;GSE1743;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 M END > 55499 > 4373 > 41160 > 295_GEOGSE_v1a > U > 238.0289 > inorganic > tested chemical > Depleted Uranium (DU) > 7440-61-1 > single chemical compound > uranium > [U] > InChI=1/U > JFALSRSLKYAFGM-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE2333 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2333 $$$$ 34 34 0 0 1 0 0 0 0 0999 V2000 2.3095 -5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -6.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -7.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -3.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4643 -5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -2.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -3.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -2.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0684 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0684 -4.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -2.6545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -3.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2232 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5327 -5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2232 -5.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5327 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6875 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8422 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6875 -4.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9970 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8422 -1.3197 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 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 22 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 18 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 6 0 0 0 24 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 M END > 55500 > 21040 > 41040 > 296_GEOGSE_v1a > C27H43N3O4 > 473.648 > defined organic > parent > tested chemical > HTI-286 > 228266-40-8 > single chemical compound > stereochem > N,beta,beta-trimethyl-L-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide > O=C(N[C@@H]([C@](C)(C)C)C(N(C)[C@H](/C=C(C)/C(O)=O)[C@@H](C)C)=O)[C@@H](NC)[C@](C)(C)C1=CC=CC=C1 > O=C(N[C@@H]([C@](C)(C)C)C(N(C)[C@H](/C=C(C)/C(O)=O)[C@@H](C)C)=O)[C@@H](NC)[C@](C)(C)C1=CC=CC=C1 > InChI=1/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1/f/h29,33H > CNTMOLDWXSVYKD-SAVOQQLADJ > 20080429 > microarray > Treatment > GSE8325 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8325 $$$$ 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 > 55501 > 3340 > 23340 > 297_GEOGSE_v1a > C23H31NO7 > 433.4947 > defined organic > parent > tested chemical > Mycophenolate mofetil (MMF) > 128794-94-5 > single chemical compound > stereochem > 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 > C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O > C2(C)=C(OC)C(CC=C(C)CCC(=O)OCCN1CCOCC1)=C(O)C3=C2COC3=O > 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+ > RTGDFNSFWBGLEC-SYZQJQIIBO > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1743 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743 $$$$ 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 > 55502 > 1184 > 21184 > 298_GEOGSE_v1a > C21H28O5 > 360.444 > defined organic > parent > tested chemical > Prednisone (P) > 50-24-8 > single chemical compound > stereochem; tautomers > (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione > [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 > [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 > 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 > OIGNJSKKLXVSLS-VWUMJDOOBF > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1743;GSE2677 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1743;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2677 $$$$ 34 36 0 0 0 0 0 0 0 0999 V2000 17.9461 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2762 -4.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2907 -5.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9607 -5.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 -6.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9607 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2907 -3.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 -2.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9560 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3006 -3.4504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9705 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2958 -2.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9658 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3104 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9803 -3.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3057 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 -3.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -3.4504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3155 -4.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -5.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -4.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9803 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3104 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9560 -4.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3006 -5.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9705 -5.7443 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 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 31 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 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > 55503 > 3204 > 23204 > 299_GEOGSE_v1a > C20H23N7O7 > 473.4393 > defined organic > parent > tested chemical > folinic acid (FA) > 58-05-9 > single chemical compound > N-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]glutamic acid > C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O > C1(N)=NC(=O)C3=C(N1)NCC(CNC2=CC=C(C(=O)NC(C(O)=O)CCC(O)=O)C=C2)N3C=O > InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/f/h23-25,29,33H,21H2 > VVIAGPKUTFNRDU-YNVBRWNNCN > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE3964 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964 $$$$ 43 49 0 0 1 0 0 0 0 0999 V2000 20.4162 -5.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4162 -4.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2736 -3.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2736 -6.5108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1310 -5.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1310 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9884 -3.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9884 -6.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8242 -5.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8242 -4.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6600 -3.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6036 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6036 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4395 -6.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4395 -3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2968 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2968 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -6.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -3.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -5.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 -3.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 -2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 -4.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -1.9403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5588 -6.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9419 -7.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2570 -7.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6268 -7.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9884 -2.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4395 -2.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2968 -1.8756 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 37 2 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 4 38 1 6 0 0 0 4 40 1 1 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 41 2 0 0 0 0 8 9 2 0 0 0 0 9 13 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 15 1 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 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 36 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 38 39 1 0 0 0 0 42 43 1 0 0 0 0 M END > 55504 > 21051 > 41051 > 300_GEOGSE_v1a > C33H38N4O6 > 586.678 > defined organic > parent > tested chemical > irinotecan (CPT-11) > 97682-44-5 > single chemical compound > stereochem > (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate > O=C(N6CCC(N7CCCCC7)CC6)OC5=CC4=C(CC)C3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O > O=C(N6CCC(N7CCCCC7)CC6)OC5=CC4=C(CC)C3=C(N=C4C=C5)C2=CC1=C(C(N2C3)=O)COC([C@@](O)1CC)=O > InChI=1/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 > UWKQSNNFCGGAFS-XIFFEERXBR > 20080429 > microarray > Treatment > GSE3964;GSE11722 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11722 $$$$ 24 27 0 0 0 0 0 0 0 0999 V2000 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 > 55505 > 2824 > 22824 > 301_GEOGSE_v1a > C17H18FN3O3 > 331.3415 > defined organic > parent > tested chemical > Ciprofloxacin > 85721-33-1 > single chemical compound > 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid > C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O > C2(N1CCNCC1)=C(F)C=C4C(=C2)N(C3CC3)C=C(C(=O)O)C4=O > 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 > MYSWGUAQZAJSOK-MPIMZMORCO > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE5443;GSE8858;GSE6258;GSE10471 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5443;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6258;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10471 $$$$ 23 26 0 0 1 0 0 0 0 0999 V2000 5.4327 -2.4903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2759 -2.5051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3432 -3.1129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4327 -1.2526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1887 -1.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -1.2526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1938 -3.1129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3432 -0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -1.2526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0148 -3.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -4.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -4.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4116 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -5.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -0.0445 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 5 1 6 0 0 0 1 9 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 6 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 1 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 1 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 6 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 6 0 0 0 16 21 1 0 0 0 0 M END > 55506 > 382 > 20382 > 302_GEOGSE_v1a > C15H20O6 > 296.3157 > defined organic > parent > tested chemical > Deoxynivalenol > 51481-10-8 > single chemical compound > tautomers; stereochem > (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one > O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3 > O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3 > InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 > LINOMUASTDIRTM-QGRHZQQGBF > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE10102 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10102 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 6.0553 -3.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55507 > 465 > 20465 > 303_GEOGSE_v1a > C18H20O2 > 268.3502 > defined organic > parent > tested chemical > Diethylstilbestrol (DES) > 56-53-1 > single chemical compound > stereochem > 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol > OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1 > OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1 > 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+ > RGLYKWWBQGJZGM-ISLYRVAYBW > 20080429 > microarray > Treatment > GSE5825;GSE4083;GSE4080;GSE4028;GSE1839;GSE4111;GSE4081;GSE8226;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5825;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4083;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4080;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4028;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1839;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4081;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 2.3044 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55508 > 1122 > 21122 > 304_GEOGSE_v1a > C12H12N2O3 > 232.2353 > defined organic > parent > tested chemical > Phenobarbital > 50-06-6 > single chemical compound > 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione > O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC > O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC > 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 > DDBREPKUVSBGFI-KGCNKATMCV > 20080429 > microarray > Treatment > GSE6447;GSE5096;GSE6721;GSE5713;GSE5125;GSE12489;GSE12529 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6447;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5096;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6721;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5125;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12489;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12529 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55509 > 40916 > 305_GEOGSE_v1a > no structure > no structure > Soy Protein Isolate (SPI) > 9010-10-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6102;GSE6879 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6102;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6879 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55510 > 40928 > 306_GEOGSE_v1a > no structure > no structure > Whey Protein hydrolysate (WPH) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6102 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6102 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55511 > 21125 > 41125 > 307_GEOGSE_v1a > INa > 149.8942 > inorganic > tested chemical > sodium iodide (NaI) > 7681-82-5 > single chemical compound > sodium iodide > [Na]I > InChI=1/HI.Na/h1H;/q;+1/p-1/fI.Na/h1h;/q-1;m > FVAUCKIRQBBSSJ-OJCLKTPSCN > 20080429 > microarray > Treatment > GSE7174 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7174 $$$$ 17 8 0 0 0 0 0 0 0 0999 V2000 0.0646 -1.3401 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.0354 -1.3401 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1656 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -7.3301 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.1838 -6.0546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -6.0546 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1838 -4.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1838 -7.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -6.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 -1.2755 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 14.8217 -1.3239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.4816 -1.3239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.8217 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8217 -2.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1457 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9317 -5.8286 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 14.9509 -5.8286 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 M END > 55512 > 20585 > 40585 > 308_GEOGSE_v1a > H3Cl2K2Na3O8P2 > 411.0385 > inorganic > tested chemical > Phosphate-Buffered Saline (PBS) > NOCAS > mixture or formulation > usual conc. NaCl 1.37M; Na2HPO4 1.02M; KCl 0.27M; KH2PO4 0.02M; pH 7.4 > sodium chloride-disodium hydrogen phosphate-potassium chloride-potassium dihydrogen phosphate (1:1:1:1) > [O-]P([O-])(O)=O.[O-]P(O)(O)=O.[Na+].[Cl-].[Na+].[Na+].[K+].[K+].[Cl-] > InChI=1/2ClH.2K.3Na.2H3O4P/c;;;;;;;2*1-5(2,3)4/h2*1H;;;;;;2*(H3,1,2,3,4)/q;;5*+1;;/p-5/f2Cl.2K.3Na.H2O4P.HO4P/h2*1h;;;;;;1-2H;1H/q2*-1;5m;-1;-2 > LOKCTEFSRHRXRJ-WQWFDOPLCQ > 20080429 > microarray > Treatment > GSE1438 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1438 $$$$ 27 29 0 0 0 0 0 0 0 0999 V2000 3.4502 -7.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -6.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -5.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -4.6523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1541 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -8.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -3.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -10.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -12.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -9.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -12.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -10.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -10.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -9.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -2.6568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 0.0000 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 6.9124 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6612 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 5 1 0 0 0 0 4 7 1 0 0 0 0 6 10 1 0 0 0 0 7 20 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 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 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 21 24 2 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 1 0 0 0 0 M END > 55513 > 20983 > 40983 > 309_GEOGSE_v1a > C21H27N3O3 > 369.4574 > defined organic > parent > tested chemical > bulaquine (BQ) > 223661-25-4 > single chemical compound > tautomers > 1-[2-({4-[(6-methoxyquinolin-8-yl)amino]pentyl}amino)-4,5-dihydrofuran-3-yl]ethanone > O=C(C)C3=C(OCC3)NCCCC(NC2=CC(OC)=CC1=CC=CN=C12)C > O=C(C)C3=C(OCC3)NCCCC(NC2=CC(OC)=CC1=CC=CN=C12)C > InChI=1/C21H27N3O3/c1-14(6-4-10-23-21-18(15(2)25)8-11-27-21)24-19-13-17(26-3)12-16-7-5-9-22-20(16)19/h5,7,9,12-14,23-24H,4,6,8,10-11H2,1-3H3 > VBWGPCJBCKMMKS-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE5980 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5980 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.3044 -5.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 -5.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -7.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -5.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -5.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -3.9904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9133 -3.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -5.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -7.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -9.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -9.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -9.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 55514 > 3509 > 23509 > 310_GEOGSE_v1a > C15H21N3O > 259.3467 > defined organic > parent > tested chemical > primaquine (PQ) > 90-34-6 > single chemical compound > N~4~-[6-(methyloxy)quinolin-8-yl]pentane-1,4-diamine > C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2 > C1(OC)C=C2C(=C(NC(C)CCCN)C=1)N=CC=C2 > InChI=1/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 > INDBQLZJXZLFIT-UHFFFAOYAU > 20080429 > microarray > Treatment > GSE5979 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5979 $$$$ 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 > 55515 > 379 > 20379 > 311_GEOGSE_v1a > C19H28O2 > 288.4244 > defined organic > parent > tested chemical > Dehydroepiandrosterone (DHEA) > 53-43-0 > single chemical compound > stereochem > (3beta)-3-hydroxyandrost-5-en-17-one > 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 > 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 > 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 > FMGSKLZLMKYGDP-USOAJAOKBL > 20080429 > microarray > Treatment > GSE3627;GSE8226;GSE7837 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3627;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cs 0 0 0 0 0 0 0 0 0 0 0 0 M END > 55516 > 16767 > 36767 > 312_GEOGSE_v1a > Cs > 132.9055 > inorganic > general form of chemical > Caesium > 7440-46-2 > unspecified or multiple forms > caesium > [Cs] > InChI=1/Cs.H/rCsH/h1H > DZAHJQXPLPNTCE-LYBBMVCRAA > 20080429 > microarray > Treatment > GSE6825;GSE6160 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6825;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6160 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55517 > 40510 > 313_GEOGSE_v1a > no structure > no structure > Interferon-gamma1b (IFN-gamma1b) > 98059-61-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5542 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5542 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55518 > 40507 > 314_GEOGSE_v1a > no structure > no structure > Interferon (IFN-alphacon1) > 118390-30-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5542 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5542 $$$$ 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 > 55519 > 20598 > 40598 > 315_GEOGSE_v1a > C17H18ClNO2 > 303.7833 > defined organic > salt HCl > tested chemical > (R)-(-)-apomorphine HCl > 314-19-2 > single chemical compound > stereochem; parent [58-00-4] > (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol hydrochloride > OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2.Cl > OC1=C(O)C=CC2=C1C4=C3[C@@](N(C)CCC3=CC=C4)([H])C2 > 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 > SKYZYDSNJIOXRL-BTQNPOSSBJ > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 6.9788 -1.7244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9788 -3.0532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8022 -3.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6559 -3.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4996 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55520 > 20386 > 40386 > 316_GEOGSE_v1a > C18H22O3 > 286.3655 > defined organic > parent > tested chemical > 16-Ketoestradiol (Keto) > 566-75-6 > single chemical compound > stereochem; tautomers > (17beta)-3,17-dihydroxyestra-1(10),2,4-trien-16-one > O[C@@H]4[C@]3(C)[C@](CC4=O)([H])[C@]2([H])CCC1=CC(O)=CC=C1[C@]([H])2CC3 > O[C@@H]4[C@]3(C)[C@](CC4=O)([H])[C@]2([H])CCC1=CC(O)=CC=C1[C@]([H])2CC3 > 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 > KJDGFQJCHFJTRH-YONAWACDBI > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 21 21 0 0 1 0 0 0 0 0999 V2000 2.2887 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -3.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -1.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -3.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -3.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -2.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -5.1232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7243 -5.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -5.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 -5.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55521 > 20473 > 40473 > 317_GEOGSE_v1a > C14H24ClN5O > 313.8263 > defined organic > complex HCl > tested chemical > Erythro-9-(2-hydroxy-3-nonyl) adenine HCl (Erythro) > 51350-19-7 > single chemical compound > stereochem > (2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol hydrochloride > NC1=NC=NC2=C1N=CN2[C@H]([C@H](O)C)CCCCCC.Cl > NC1=NC=NC2=C1N=CN2[C@H]([C@H](O)C)CCCCCC > 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; > VVDXNJRUNJMYOZ-ODPKPXMODY > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 14 16 0 0 0 0 0 0 0 0999 V2000 3.9901 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -3.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -3.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55522 > 5857 > 25857 > 318_GEOGSE_v1a > C12H8N2 > 180.2053 > defined organic > parent > tested chemical > 1,10-phenanthroline (Phen) > 66-71-7 > single chemical compound > 1,10-phenanthroline > c12ncccc2ccc3c1nccc3 > c12ncccc2ccc3c1nccc3 > InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H > DGEZNRSVGBDHLK-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 32 34 0 0 1 0 0 0 0 0999 V2000 4.5484 -2.9800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2518 -8.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55523 > 2722 > 22722 > 319_GEOGSE_v1a > C27H44O3 > 416.6365 > defined organic > parent > tested chemical > 1,25-dihydroxy vitamin D3 (vitD) > 32222-06-3 > single chemical compound > stereochem > (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol > 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 > 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 > 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 > GMRQFYUYWCNGIN-NKMMMXOEBI > 20080429 > microarray > Treatment > GSE995;GSE842;GSE11917 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE842;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11917 $$$$ 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 > 55524 > 3798 > 23798 > 320_GEOGSE_v1a > C36H56O8 > 616.825 > defined organic > parent > tested chemical > phorbol 12-myristate 13-acetate (PMA) > 16561-29-8 > single chemical compound > stereochem > 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 > 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 > 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 > 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 > PHEDXBVPIONUQT-AOWVHHMZBF > 20080429 > microarray > Treatment > GSE995;GSE1439;GSE2679;GSE8865;GSE1640;GSE10560 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1439;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2679;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1640;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10560 $$$$ 35 38 0 0 1 0 0 0 0 0999 V2000 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 > 55525 > 20453 > 40453 > 321_GEOGSE_v1a > C23H28ClN5O4 > 473.9525 > defined organic > salt HCl > tested chemical > Cyclazosin HCl > 146929-33-1 > single chemical compound > stereochem; parent [139953-73-4] > [(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](furan-2-yl)methanone hydrochloride > 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 > 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 > 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; > SKDIDWRQDBIQBS-AZPLMZKODK > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 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 > 55526 > 20583 > 40583 > 322_GEOGSE_v1a > C20H30N2O3S2 > 410.5938 > defined organic > complex methylsulfonic acid (CH4O3S) > tested chemical > Pergolide mehanesulfonate > 66104-23-2 > single chemical compound > stereochem; parent [66104-22-1] > (8b)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate > [H][C@@]14[C@](C3=C2C(C4)=CNC2=CC=C3)([H])C[C@](CSC)([H])CN1CCC.O=S(O)(C)=O > [H][C@@]14[C@](C3=C2C(C4)=CNC2=CC=C3)([H])C[C@](CSC)([H])CN1CCC > 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 > UWCVGPLTGZWHGS-DPPTUPQPDU > 20080429 > microarray > Treatment > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 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 > 55527 > 20393 > 40393 > 323_GEOGSE_v1a > C20H15N3O2 > 329.352 > defined organic > parent > tested chemical > 4,5-dianilinophthalimide > 145915-58-8 > single chemical compound > 5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione > O=C(C2=C1C=C(NC3=CC=CC=C3)C(NC4=CC=CC=C4)=C2)NC1=O > O=C(C2=C1C=C(NC3=CC=CC=C3)C(NC4=CC=CC=C4)=C2)NC1=O > 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 > AAALVYBICLMAMA-MPIMZMORCI > 20080429 > microarray > Reference > GSE995 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE995 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 M END > 55528 > 1735 > 21735 > 324_GEOGSE_v1a > C2H6OS > 78.1334 > defined organic > parent > tested chemical > Dimethyl sulfoxide (DMSO) > 67-68-5 > single chemical compound > dimethyl sulfoxide > CS(=O)C > CS(=O)C > InChI=1/C2H6OS/c1-4(2)3/h1-2H3 > IAZDPXIOMUYVGZ-UHFFFAOYAR > 20080429 > microarray > Treatment > GSE9319;GSE2776 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9319;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2776 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 3.2769 -5.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 -5.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -3.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -2.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -4.7247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55529 > 541 > 20541 > 325_GEOGSE_v1a > C15H12N2O2 > 252.268 > defined organic > parent > tested chemical > Phenytoin > 57-41-0 > single chemical compound > 5,5-diphenylimidazolidine-2,4-dione > O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1 > O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1 > InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H > CXOFVDLJLONNDW-XQMQJMAZCS > 20080429 > microarray > Treatment > GSE2880 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2880 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 2.1510 -2.6677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -1.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -3.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 M END > 55530 > 3207 > 23207 > 326_GEOGSE_v1a > C8H14N2O2 > 170.209 > defined organic > parent > tested chemical > Levetiracetam > 102767-28-2 > single chemical compound > stereochem > (2S)-2-(2-oxopyrrolidin-1-yl)butanamide > O=C1CCCN1[C@@H](CC)C(=O)N > O=C1CCCN1[C@@H](CC)C(=O)N > InChI=1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1/f/h9H2 > HPHUVLMMVZITSG-CPXYJBNRDM > 20080429 > microarray > Treatment > GSE2880;GSE7488;GSE10850 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2880;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7488;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10850 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55531 > 40466 > 327_GEOGSE_v1a > no structure > no structure > Dulbecco's Modified Eagle's Medium (DMEM) > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2746 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2746 $$$$ 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 > 55532 > 10432 > 30432 > 328_GEOGSE_v1a > C8H12N4O4 > 228.2053 > defined organic > parent > tested chemical > 5-Aza-2'-deoxycytidine (5-aza-dC) > 2353-33-5 > single chemical compound > stereochem > 4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one > O=C2N(C=NC(N)=N2)[C@@H](C[C@@H]1O)O[C@@H]1CO > O=C2N(C=NC(N)=N2)[C@@H](C[C@@H]1O)O[C@@H]1CO > 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 > XAUDJQYHKZQPEU-BRLQTKNBDS > 20080429 > microarray > Treatment > GSE4089;GSE2097;GSE5230;GSE3168;GSE7132;GSE4427;GSE7687;GSE7454;GSE2932 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2097;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3168;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7132;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4427;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7687;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7454;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2932 $$$$ 17 18 0 0 1 0 0 0 0 0999 V2000 4.5269 -3.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -2.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -3.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -5.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2998 -5.6486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4295 -4.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -6.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0992 -6.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9143 -8.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -8.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -5.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 9 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 1 0 0 0 12 13 1 0 0 0 0 12 15 1 6 0 0 0 13 14 1 1 0 0 0 16 17 1 0 0 0 0 M END > 55533 > 2877 > 22877 > 329_GEOGSE_v1a > C9H13N3O5 > 243.2166 > defined organic > parent > tested chemical > Cytarabin > 147-94-4 > single chemical compound > stereochem > 4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one > O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1 > O=C1N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C=CC(N)=N1 > InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1/f/h10H2 > UHDGCWIWMRVCDJ-JEMZYTBMDI > 20080429 > microarray > Reference > GSE2182;GSE6930;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 39 42 0 0 1 0 0 0 0 0999 V2000 5.5568 -3.2515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7161 -3.8245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5174 -3.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4768 -2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6622 -1.8789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7555 -3.1182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5973 -5.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 -5.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 -1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7683 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7827 -5.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -3.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -4.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -5.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -6.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -5.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8882 -3.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4745 -2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4340 -4.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2468 -1.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5533 -4.2909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2196 -3.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8355 -5.0238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9931 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -5.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 -2.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3395 -6.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0458 -4.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5690 -6.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7416 -7.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8343 -6.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8216 -8.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -2.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 38 1 1 0 0 0 2 8 1 6 0 0 0 2 6 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 1 0 0 0 4 9 1 0 0 0 0 4 20 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 21 1 6 0 0 0 6 39 1 1 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 9 11 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 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 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 29 1 6 0 0 0 26 27 1 0 0 0 0 26 32 1 6 0 0 0 26 33 1 1 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > 55534 > 17099 > 37099 > 330_GEOGSE_v1a > C30H37NO6 > 507.6179 > defined organic > parent > tested chemical > Cytochalasin D > 22144-77-0 > single chemical compound > stereochem > (3S,3aR,4S,6aR,7Z,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate > OC2C([C@@H](C)[C@]([C@H](CC3=CC=CC=C3)N1)([H])[C@@]([C@]([H])2/C=C/C[C@H](C)C([C@@](O)(C)/C=C/[C@H]4OC(C)=O)=O)4[C@@]1=O)=C > OC2C([C@@H](C)[C@]([C@H](CC3=CC=CC=C3)N1)([H])[C@@]([C@]([H])2/C=C/C[C@H](C)C([C@@](O)(C)/C=C/[C@H]4OC(C)=O)=O)4[C@@]1=O)=C > InChI=1/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26?,29+,30+/m0/s1/f/h31H > SDZRWUKZFQQKKV-FYKJWQFGDH > 20080429 > microarray > Treatment > GSE2182 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2182 $$$$ 40 41 0 0 1 0 0 0 0 0999 V2000 5.9815 -4.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6540 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -4.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -2.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 -6.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -5.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -4.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9797 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6355 -5.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 -3.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6532 -3.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9797 -2.1751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2272 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2508 -1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4982 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7222 -3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9696 -3.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9932 -3.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6986 -4.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4511 -3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9385 -5.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1860 -6.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0109 -0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7634 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7398 -0.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7398 -3.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -3.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 -8.3005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 -8.3005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0033 -8.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 1 37 1 1 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 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 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 6 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 26 2 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 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 55535 > 21024 > 41024 > 331_GEOGSE_v1a > C29H44Cl2N2O5 > 571.5761 > defined organic > complex 2HCl H20 > tested chemical > Emetine Dihydrochloride Hydrate > 7083-71-8 > single chemical compound > stereochem; parent [483-18-1] > 6',7',10,11-tetramethoxyemetan dihydrochloride hydrate > COC(C(OC)=C2)=CC1=C2[C@@]3([H])N(C[C@@H]([C@@H](C[C@]5([H])C4=C(CCN5)C=C(C(OC)=C4)OC)C3)CC)CC1.Cl.Cl.O > COC(C(OC)=C2)=CC1=C2[C@@]3([H])N(C[C@@H]([C@@H](C[C@]5([H])C4=C(CCN5)C=C(C(OC)=C4)OC)C3)CC)CC1 > InChI=1/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1 > IZTPMTAWOCEKKM-VXMYZLREBL > 20080429 > microarray > Treatment > GSE1487 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1487 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 M END > 55536 > 20933 > 40933 > 332_GEOGSE_v1a > C12H15N > 173.2542 > defined organic > parent > tested chemical > 1-Methyl-4-Phenyl-1,2,3,6-tetrahydropyridine (MPTP) > 28289-54-5 > single chemical compound > 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine > CN1CCC(C2=CC=CC=C2)=CC1 > CN1CCC(C2=CC=CC=C2)=CC1 > InChI=1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 > PLRACCBDVIHHLZ-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE4788;GSE5176;GSE8030;GSE4550 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4788;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5176;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4550 $$$$ 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 > 55537 > 3550 > 23550 > 333_GEOGSE_v1a > C28H27NO4S > 473.5833 > defined organic > parent > tested chemical > Raloxifene (Ral) > 84449-90-1 > single chemical compound > [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[(2-piperidin-1-ylethyl)oxy]phenyl}methanone > Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5 > Oc1ccc(cc1)c3sc2cc(O)ccc2c3C(=O)c5ccc(OCCN4CCCCC4)cc5 > 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 > GZUITABIAKMVPG-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE848;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55538 > 2384 > 22384 > 334_GEOGSE_v1a > C26H29NO2 > 387.514 > defined organic > parent > tested chemical > trans-Hydroxytamoxifen (TOT) > 68047-06-3 > single chemical compound > stereochem > 4-{(1Z)-1-[{4-[2-(dimethylamino)ethoxy]phenyl}(phenyl)methylene]propyl}phenol > OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C > OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C > 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- > DODQJNMQWMSYGS-QPLCGJKRBG > 20080429 > microarray > Treatment > GSE848;GSE3845;GSE2292 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2292 $$$$ 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 > 55539 > 2369 > 22369 > 335_GEOGSE_v1a > C32H47F5O3S > 606.7708 > defined organic > parent > tested chemical > ICI 182,789 (ICI) > 129453-61-8 > single chemical compound > stereochem > (7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol > 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 > 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 > 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 > VWUXBMIQPBEWFH-WCCTWKNTBI > 20080429 > microarray > Treatment > GSE848 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE848 $$$$ 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 > 55540 > 16779 > 36779 > 336_GEOGSE_v1a > C20H14O3 > 302.3234 > defined organic > parent > tested chemical > benzo(a)pyrene diol epoxide > 58917-67-2 > single chemical compound > 7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol > OC2C6C(O6)C1=C(C3=C45)C=CC4=CC=CC5=CC=C3C=C1C2O > OC2C6C(O6)C1=C(C3=C45)C=CC4=CC=CC5=CC=C3C=C1C2O > 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 > DQEPMTIXHXSFOR-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE7675;GSE2345 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7675;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2345 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55541 > 40508 > 337_GEOGSE_v1a > no structure > no structure > Interferon-alpha (IFN-alpha) > 308067-63-2 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3920;GSE4134 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4134 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55542 > 37157 > 338_GEOGSE_v1a > no structure > no structure > Interferon-beta (IFN-beta) > 74899-71-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3920;GSE1552;GSE10655;GSE383;GSE11449 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3920;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10655;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE383;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 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 > 55543 > 17680 > 37680 > 339_GEOGSE_v1a > C16H18FN3O3 > 319.3308 > defined organic > parent > tested chemical > Norfloxacin > 70458-96-7 > single chemical compound > 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid > O=C1C(C(O)=O)=CN(CC)C2=CC(N3CCNCC3)=C(F)C=C12 > O=C1C(C(O)=O)=CN(CC)C2=CC(N3CCNCC3)=C(F)C=C12 > 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 > OGJPXUAPXNRGGI-QWOVJGMICW > 20080429 > microarray > Treatment > GSE4367;GSE4368;GSE4369 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4367;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4368;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4369 $$$$ 4 2 0 0 0 0 0 0 0 0999 V2000 4.1824 -0.0335 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 2 0 0 0 0 M END > 55544 > 121 > 20121 > 340_GEOGSE_v1a > N3Na > 65.0099 > inorganic > tested chemical > Sodium Azide > 26628-22-8 > single chemical compound > sodium azide > [Na+].[N-]=[N+]=[N-] > InChI=1/N3.Na/c1-3-2;/q-1;+1 > PXIPVTKHYLBLMZ-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE4372;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4372;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55545 > 40467 > 341_GEOGSE_v1a > no structure > no structure > Edema toxin (EdTx) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4712;GSE9184 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4712;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9184 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.0018 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -4.6082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -2.3134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M END > 55546 > 12143 > 32179 > 342_GEOGSE_v1a > C12H5Cl5 > 326.4331 > defined organic > parent > tested chemical > PCB126 > 57465-28-8 > single chemical compound > PCB 126 > 3,3',4,4',5-pentachlorobiphenyl > ClC1=C(Cl)C(Cl)=CC(C2=CC(Cl)=C(Cl)C=C2)=C1 > ClC1=C(Cl)C(Cl)=CC(C2=CC(Cl)=C(Cl)C=C2)=C1 > InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H > REHONNLQRWTIFF-UHFFFAOYAC > 20080429 > microarray > Treatment > GSE5789 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 3.9992 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3229 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -4.6051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3221 -2.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3229 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 -4.6051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 55547 > 12180 > 32180 > 343_GEOGSE_v1a > C12H4Cl6 > 360.8782 > defined organic > parent > tested chemical > PCB153 > 35065-27-1 > single chemical compound > PCB 153 > 2,2',4,4',5,5'-hexachlorobiphenyl > ClC1=C(Cl)C=C(Cl)C(C2=C(Cl)C=C(Cl)C(Cl)=C2)=C1 > ClC1=C(Cl)C=C(Cl)C(C2=C(Cl)C=C(Cl)C(Cl)=C2)=C1 > InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H > MVWHGTYKUMDIHL-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE5789 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789 $$$$ 18 20 0 0 0 0 0 0 0 0999 V2000 4.5883 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -1.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -2.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4126 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2718 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 -2.5227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 -4.5244 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.1188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 55548 > 10066 > 30066 > 344_GEOGSE_v1a > C12H3Cl5O > 340.4166 > defined organic > parent > tested chemical > 2,3,4,7,8-pentachlorodibenzofuran (PeCDF) > 57117-31-4 > single chemical compound > 2,3,4,7,8-pentachlorodibenzo[b,d]furan > ClC3=CC1=C(C(Cl)=C3Cl)OC2=C1C=C(Cl)C(Cl)=C2 > ClC3=CC1=C(C(Cl)=C3Cl)OC2=C1C=C(Cl)C(Cl)=C2 > InChI=1/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H > OGBQILNBLMPPDP-UHFFFAOYAE > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE5789 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5789 $$$$ 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 > 55549 > 2419 > 22419 > 345_GEOGSE_v1a > C21H28O5 > 360.444 > defined organic > parent > tested chemical > aldosterone > 52-39-1 > single chemical compound > stereochem; tautomers > (11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al > [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 > [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 > 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 > PQSUYGKTWSAVDQ-ZVIOFETBBV > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE3440;GSE434;GSE678 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE434;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE678 $$$$ 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 > 55550 > 17044 > 37044 > 346_GEOGSE_v1a > C16H19N3O5S > 365.4042 > defined organic > parent > tested chemical > amoxicillin > 26787-78-0 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > LSQZJLSUYDQPKJ-VLWBPTPADT > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE2354 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2354 $$$$ 66 68 0 0 1 0 0 0 0 0999 V2000 4.5783 -1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -1.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -1.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2776 -3.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7056 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 -1.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8559 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1565 -1.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1565 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4341 -1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5845 -1.3114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7348 -1.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7348 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8621 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0354 -1.9785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0354 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1857 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3130 -1.9785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3130 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4634 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5907 -1.9785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4634 -3.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5907 -3.3129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4634 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7410 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7410 -5.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3130 -5.9816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1857 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0354 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8621 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7348 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5845 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4341 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1565 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -5.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -5.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -5.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -5.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -3.9801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3236 -5.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -5.2915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8913 -3.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -5.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5845 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3130 -0.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7410 -1.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5907 -4.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3130 -7.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5094 -7.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5094 -9.2946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6597 -7.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 -9.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3130 -9.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8330 -7.9372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8330 -9.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6827 -11.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0063 -7.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0063 -9.9847 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 5 1 0 0 0 0 6 4 1 6 0 0 0 5 6 1 0 0 0 0 5 51 1 6 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 1 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 52 1 1 0 0 0 16 18 1 0 0 0 0 16 17 1 1 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 1 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 1 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 1 0 0 0 27 29 1 1 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 48 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 1 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 36 37 2 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 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 45 49 1 1 0 0 0 46 47 1 0 0 0 0 47 50 1 6 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 6 0 0 0 59 62 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 6 0 0 0 62 65 1 6 0 0 0 62 63 1 0 0 0 0 63 66 1 1 0 0 0 M END > 55551 > 2601 > 22601 > 347_GEOGSE_v1a > C47H73NO17 > 924.079 > defined organic > parent > tested chemical > Amphotericin B > 1397-89-3 > single chemical compound > stereochem > (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid > O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2 > O[C@H]3[C@@H](N)[C@H](O)[C@@H](C)O[C@H]3O[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(O)=O)[C@H](C1)O2 > InChI=1/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1/f/h59H > APKFDSVGJQXUKY-YQFBPWLTDP > 20080429 > microarray > Treatment > GSE10505;GSE5014;GSE12055 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10505;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5014;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12055 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55552 > 36778 > 348_GEOGSE_v1a > no structure > no structure > angiotensin II > 11128-99-7 > macromolecule > octapeptide, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1548;GSE1030;GSE10648;GSE5240 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1548;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5240 $$$$ 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 > 55553 > 2725 > 22725 > 349_GEOGSE_v1a > C24H20N6O3 > 440.454 > defined organic > parent > tested chemical > Candesartan > 139481-59-7 > single chemical compound > 2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid > OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45 > OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45 > 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 > HTQMVQVXFRQIKW-NEQLIHFBCV > 20080429 > microarray > Treatment > GSE2739;GSE4206;GSE10648 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2739;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55554 > 40427 > 350_GEOGSE_v1a > no structure > no structure > Bone morphogentic protein-2 (BMP-2) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2559 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2559 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END > 55555 > 7028 > 27028 > 351_GEOGSE_v1a > CO2 > 44.0095 > defined organic > parent > tested chemical > Carbon Dioxide (CO2) > 124-38-9 > single chemical compound > dioxomethane > O=C=O > O=C=O > InChI=1/CO2/c2-1-3 > CURLTUGMZLYLDI-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE3161;GSE8900;GSE1193;GSE1194;GSE1203;GSE1204 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3161;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8900;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1193;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1194;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1203;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1204 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 3.3568 -2.3662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1380 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 -1.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 55556 > 3019 > 23019 > 352_GEOGSE_v1a > C7H11NO2 > 141.1677 > defined organic > parent > tested chemical > Ethosuximide > 77-67-8 > single chemical compound > 3-ethyl-3-methylpyrrolidine-2,5-dione > C1(C)(CC)CC(=O)NC1=O > C1(C)(CC)CC(=O)NC1=O > InChI=1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/f/h8H > HAPOVYFOVVWLRS-FZOZFQFYCG > 20080429 > microarray > Treatment > GSE7199 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7199 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55557 > 74 > 20074 > 353_GEOGSE_v1a > C9H17NO2 > 171.2368 > defined organic > parent > tested chemical > gabapentin (GBP) > 60142-96-3 > single chemical compound > [1-(aminomethyl)cyclohexyl]acetic acid > NCC1(CC(=O)O)CCCCC1 > NCC1(CC(=O)O)CCCCC1 > InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H > UGJMXCAKCUNAIE-WXRBYKJCCG > 20080429 > microarray > Treatment > GSE7202 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7202 $$$$ 10 9 0 0 1 0 0 0 0 0999 V2000 5.7807 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -1.9983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -3.3260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 1 0 0 0 6 7 1 0 0 0 0 M END > 55558 > 3100 > 23100 > 354_GEOGSE_v1a > C5H10N2O3 > 146.1445 > defined organic > parent > tested chemical > L-Glutamine > 56-85-9 > single chemical compound > stereochem > L-glutamine > NC(=O)CCC(N)C(O)=O > NC(=O)CCC(N)C(O)=O > InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2 > ZDXPYRJPNDTMRX-ISQTXBHGDW > 20080429 > microarray > Treatment > GSE404;GSE7947 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE404;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7947 $$$$ 5 3 0 0 0 0 0 0 0 0999 V2000 1.1443 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -0.0145 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 55559 > 7044 > 41124 > 355_GEOGSE_v1a > C2H3NaO2 > 82.0338 > defined organic > salt Na > representative component in mixture > short chain fatty acids (SCFA) > NOCAS > mixture or formulation > mixture of sodium acetate (70%); sodium propionate (20%); sodium butyrate (10%); structure shown sodium acetate > sodium acetate > O=C(C)[O-].[Na+] > O=C(C)O > InChI=1/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.Na/q-1;m > VMHLLURERBWHNL-RPVRMOGJCE > 20080429 > microarray > Treatment > GSE8047 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8047 $$$$ 28 30 0 0 0 0 0 0 0 0999 V2000 17.2879 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2879 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1296 -2.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9886 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9713 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1296 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8303 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6720 -3.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5310 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5310 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 -3.9935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2144 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -0.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -2.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -3.9935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 55560 > 21068 > 41068 > 356_GEOGSE_v1a > C21H20N4O3 > 376.4085 > defined organic > parent > tested chemical > MS-275 > 209783-80-2 > single chemical compound > pyridin-3-ylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate > O=C(NCC2=CC=C(C(NC3=C(N)C=CC=C3)=O)C=C2)OCC1=CN=CC=C1 > O=C(NCC2=CC=C(C(NC3=C(N)C=CC=C3)=O)C=C2)OCC1=CN=CC=C1 > 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 > INVTYAOGFAGBOE-XBXBPLPCCZ > 20080429 > microarray > Treatment > GSE9247 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9247 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55561 > 37646 > 357_GEOGSE_v1a > no structure > no structure > Interleukin-1beta (IL-1b) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5054;GSE6119;GSE2676 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5054;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6119;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 3.3674 -2.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6890 -0.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -1.7261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 -2.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0510 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -4.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -4.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3115 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -5.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 -2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 -3.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -5.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 M END > 55562 > 20526 > 40526 > 358_GEOGSE_v1a > C10H15NO4 > 213.2304 > defined organic > parent > tested chemical > kainic acid > 487-79-6 > single chemical compound > stereochem > (3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-yl-L-proline > O=[C@](O)[C@@H]1[C@@H](CC(O)=O)[C@@H]([C@](C)=C)CN1 > O=[C@](O)[C@@H]1[C@@H](CC(O)=O)[C@@H]([C@](C)=C)CN1 > InChI=1/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1/f/h12,14H > VLSMHEGGTFMBBZ-WODSAOQMDB > 20080429 > microarray > Treatment > GSE8946;GSE8947 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8947 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55563 > 40878 > 359_GEOGSE_v1a > no structure > no structure > Lipopolysaccharride (LPS)-binding protein > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1098 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1098 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55564 > 40884 > 360_GEOGSE_v1a > no structure > no structure > mycotoxin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5734 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5734 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55565 > 40889 > 361_GEOGSE_v1a > no structure > no structure > neuregulin 1 beta > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1094 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1094 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 4.4706 -1.1221 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 1.3278 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3322 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3278 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3322 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > 55566 > 3787 > 23787 > 362_GEOGSE_v1a > NiO4S > 154.756 > inorganic > tested chemical > Nickel sulfate > 7786-81-4 > single chemical compound > nickel(2+) sulfate > O=S([O-])([O-])=O.[Ni+2] > InChI=1/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fNi.O4S/qm;-2 > LGQLOGILCSXPEA-JREQEGMCCQ > 20080429 > microarray > Treatment > GSE7938;GSE7613;GSE7940 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7938;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7613;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7940 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 3.4456 -3.6449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9102 -1.6516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 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 > 55567 > 3399 > 23399 > 363_GEOGSE_v1a > C19H30O3 > 306.4397 > defined organic > parent > tested chemical > Oxandrolone > 53-39-4 > single chemical compound > stereochem > (4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-hydroxy-4a,6a,7-trimethyltetradecahydroindeno[4,5-h]isochromen-2(1H)-one > [C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C > [C@]34([C@@H]1[C@H]([C@H]2[C@](CC1)([C@](O)(C)CC2)C)CC[C@H]3CC(OC4)=O)C > 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 > QSLJIVKCVHQPLV-PEMPUTJUBY > 20080429 > microarray > Treatment > GSE1764 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1764 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55568 > 37682 > 364_GEOGSE_v1a > no structure > no structure > pituitary adenylate cyclase-activating polypeptide (PACAP) > 137061-48-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7406 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7406 $$$$ 31 32 0 0 1 0 0 0 0 0999 V2000 2.0830 -3.9527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0830 -5.2703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8282 -3.5386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3002 -3.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -5.6969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2375 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -2.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -4.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -6.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 -3.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -5.8977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6091 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -7.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9470 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 -1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0889 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9470 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2394 -2.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0889 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3939 -1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2308 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5483 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3939 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 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 24 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > 55569 > 21057 > 41057 > 365_GEOGSE_v1a > C26H40O5 > 432.5928 > defined organic > parent > tested chemical > latanoprost free acid > 130209-82-4 > single chemical compound > stereochem > propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate > O[C@@H](C2)[C@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](CC[C@@H](O)CCC1=CC=CC=C1)[C@@H]2O > O[C@@H](C2)[C@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](CC[C@@H](O)CCC1=CC=CC=C1)[C@@H]2O > InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 > GGXICVAJURFBLW-CEYXHVGTBB > 20080429 > microarray > Treatment > GSE492 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE492 $$$$ 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 > 55570 > 2946 > 22946 > 366_GEOGSE_v1a > C20H34O5 > 354.481 > defined organic > parent > tested chemical > prostaglandin F2alpha > 551-11-1 > single chemical compound > stereochem > (5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid > O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > 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 > PXGPLTODNUVGFL-VNPGCWOVDY > 20080429 > microarray > Treatment > GSE492;GSE7971 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE492;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7971 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 4.6215 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -3.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.9510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3038 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -3.9781 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -3.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -5.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55571 > 20520 > 40520 > 367_GEOGSE_v1a > C11H16INO2 > 321.1547 > defined organic > parent > tested chemical > 2,5-dimethoxy 4-iodoamphetamine (DOI) > 64584-34-5 > single chemical compound > 1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine > NC(C)CC1=CC(OC)=C(I)C=C1OC > NC(C)CC1=CC(OC)=C(I)C=C1OC > InChI=1/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3 > BGMZUEKZENQUJY-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE138 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE138 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55572 > 41050 > 368_GEOGSE_v1a > no structure > no structure > Interleukin-6 (IL-6) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE411;GSE369;GSE5589 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE411;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE369;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5589 $$$$ 11 9 0 0 0 0 0 0 0 0999 V2000 2.3042 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9263 -3.9920 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 55573 > 17072 > 37072 > 369_GEOGSE_v1a > C8H15NaO2 > 166.1933 > defined organic > salt Na > tested chemical > sodium valproate > 1069-66-5 > single chemical compound > parent [99-66-1] > sodium 2-propylpentanoate > O=C(C(CCC)CCC)[O-].[Na+] > C(=O)(O)C(CCC)CCC > InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/fC8H15O2.Na/q-1;m > AEQFSUDEHCCHBT-SKMAPJTGCG > 20080429 > microarray > Reference > GSE7200 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7200 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.3184 -1.1585 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 55574 > 15102 > 35102 > 370_GEOGSE_v1a > C3H10Sn > 164.8215 > organometallic > tested chemical > Trimethyltin (TMT) > 1631-73-8 > single chemical compound > trimethylstannane > C[SnH](C)C > InChI=1/3CH3.Sn.H/h3*1H3;;/rC3H10Sn/c1-4(2)3/h4H,1-3H3 > UKHQRARQNZOXRL-CSBWYWJDAM > 20080429 > microarray > Treatment > GSE5073 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5073 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 5.7583 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9045 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -3.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -2.0092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4522 -1.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 55575 > 21153 > 41153 > 371_GEOGSE_v1a > C6H11NO2 > 129.157 > defined organic > parent > tested chemical > Vigabatrin (VGB) > 60643-86-9 > single chemical compound > 4-aminohex-5-enoic acid > O=C(O)CCC(N)C=C > O=C(O)CCC(N)C=C > InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H > PJDFLNIOAUIZSL-FZOZFQFYCQ > 20080429 > microarray > Treatment > GSE7203 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7203 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55576 > 40808 > 372_GEOGSE_v1a > no structure > no structure > adrenocorticotropic hormone (ACTH) > 9002-60-2 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6216 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6216 $$$$ 24 28 0 0 0 0 0 0 0 0999 V2000 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55577 > 36 > 20036 > 373_GEOGSE_v1a > C17H12O7 > 328.273 > defined organic > parent > representative component in mixture > Aflatoxin > 1402-68-2 > mixture or formulation > mixture of aflatoxins; structure shown G1 [1165-39-5] > 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 > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > 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 > XWIYFDMXXLINPU-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE8603 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8603 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55578 > 41176 > 374_GEOGSE_v1a > no structure > no structure > Bovine Growth Horomone (bGH) > 66419-50-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2492;GSE2494;GSE2496 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2492;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2494;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2496 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55579 > 30857 > 375_GEOGSE_v1a > no structure > no structure > Cimicfuga racemosa (black cohosh) > 84776-26-1 > mixture or formulation > extract of Cimicfuga racemosa (black cohosh) containing triterpenoid saponins > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6800 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6800 $$$$ 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 > 55580 > 1421 > 31077 > 376_GEOGSE_v1a > C21H20O6 > 368.3799 > defined organic > parent > tested chemical > Curcumin > 458-37-7 > single chemical compound > stereochem; tautomers > (1E,6E)-1,7-bis[4-hydroxy-3-(methyloxy)phenyl]hepta-1,6-diene-3,5-dione > O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1 > O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1 > 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+ > VFLDPWHFBUODDF-FCXRPNKRBF > 20080429 > microarray > Treatment > GSE10684 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10684 $$$$ 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 > 55581 > 822 > 20822 > 377_GEOGSE_v1a > C20H22N8O5 > 454.4393 > defined organic > parent > tested chemical > Methotrexate > 59-05-2 > single chemical compound > stereochem > N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid > 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 > 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 > 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 > FBOZXECLQNJBKD-SGDZJVHDDX > 20080429 > microarray > Treatment > GSE3495;GSE10255;GSE6361;GSE6360;GSE8858;GSE11440;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3495;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10255;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6361;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6360;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.3292 -1.1518 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > 55582 > 20550 > 40550 > 378_GEOGSE_v1a > CH4O2Se > 127.0013 > organometallic > tested chemical > methylseleninic acid > 28274-57-9 > single chemical compound > methaneseleninic acid > O[Se](C)=O > InChI=1/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/f/h2H > UEQANLFPOFICBH-QEZKKOIZCO > 20080429 > microarray > Treatment > GSE3924 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3924 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 3.9910 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 -2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9636 -3.4608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6335 -4.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6335 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9592 -2.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6290 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9547 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -3.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > 55583 > 3309 > 23309 > 379_GEOGSE_v1a > C15H25NO3 > 267.3639 > defined organic > parent > tested chemical > Metoprolol > 51384-51-1 > single chemical compound > 1-[(1-methylethyl)amino]-3-({4-[2-(methyloxy)ethyl]phenyl}oxy)propan-2-ol > C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1 > C1(CCOC)=CC=C(OCC(O)CNC(C)C)C=C1 > InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 > IUBSYMUCCVWXPE-UHFFFAOYAN > 20080429 > microarray > Reference > GSE3356 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3356 $$$$ 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 > 55584 > 20556 > 40556 > 380_GEOGSE_v1a > C22H25F2NO4 > 405.435 > defined organic > parent > tested chemical > nebivolol > 99200-09-6 > single chemical compound > 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] > FC2=CC=C(C(CC3)=C2)OC3C(O)CNCC(O)C1OC(C=CC(F)=C4)=C4CC1 > FC2=CC=C(C(CC3)=C2)OC3C(O)CNCC(O)C1OC(C=CC(F)=C4)=C4CC1 > 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 > KOHIRBRYDXPAMZ-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE3356 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3356 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 10.3866 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3866 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55585 > 21070 > 41070 > 381_GEOGSE_v1a > C17H20O6 > 320.3371 > defined organic > parent > tested chemical > Mycophenolic acid > 24280-93-1 > single chemical compound > (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid > O=C(OC2)C1=C2C(C)=C(OC)C(C/C=C(C)/CCC(O)=O)=C1O > O=C(OC2)C1=C2C(C)=C(OC)C(C/C=C(C)/CCC(O)=O)=C1O > 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 > HPNSFSBZBAHARI-NMYHMHKZDH > 20080429 > microarray > Treatment > GSE7626 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7626 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 6.9182 -1.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9182 -3.0021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7622 -3.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7622 -5.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -5.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -3.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -3.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6062 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -3.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -5.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -5.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -3.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9614 -2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -1.2636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5940 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9182 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -2.4733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -4.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 -4.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -6.9630 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 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 6 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 M END > 55586 > 2374 > 22374 > 382_GEOGSE_v1a > C18H24O3 > 288.3814 > defined organic > parent > tested chemical > 4-hydroxyestradiol (4OHE2) > 5976-61-4 > single chemical compound > stereochem > (17beta)-estra-1,3,5(10)-triene-3,4,17-triol > O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3 > O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3 > InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 > QOZFCKXEVSGWGS-ZHIYBZGJBL > 20080429 > microarray > Treatment > GSE3625 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3625 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 N 0 4 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M RAD 1 2 2 M END > 55587 > 938 > 20938 > 383_GEOGSE_v1a > NO > 30.0061 > inorganic > tested chemical > Nitric oxide (NO) > 10102-43-9 > single chemical compound > free radical > nitric oxide > O=[N] > InChI=1/NO/c1-2 > MWUXSHHQAYIFBG-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE9398;GSE4228 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9398;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4228 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 5.7578 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 55588 > 1120 > 21120 > 384_GEOGSE_v1a > C9H9NS > 163.2395 > defined organic > parent > tested chemical > Phenylethyl Isothiocyanate > 2257-09-2 > single chemical compound > (2-isothiocyanatoethyl)benzene > C1(CCN=C=S)=CC=CC=C1 > C1(CCN=C=S)=CC=CC=C1 > InChI=1/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 > IZJDOKYDEWTZSO-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE6917 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6917 $$$$ 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 > 55589 > 3216 > 23216 > 385_GEOGSE_v1a > C15H12I3NO4 > 650.9735 > defined organic > parent > tested chemical > 3,5,3'-Triiodothyronine (T3) > 6893-02-3 > single chemical compound > stereochem > O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine > OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2 > OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2 > 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 > AUYYCJSJGJYCDS-YROMPDBNDH > 20080429 > microarray > Treatment > GSE2490;GSE7057;GSE6964;GSE7051;GSE4345;GSE602;GSE3405;GSE3462 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3405;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3462 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 1.2727 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -3.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > 55590 > 21148 > 41148 > 386_GEOGSE_v1a > C6H6N2O2 > 138.124 > defined organic > parent > tested chemical > urocanic acid > 104-98-3 > single chemical compound > stereochem; tautomers > (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid > O=C(O)/C=C/C1=CNC=N1 > O=C(O)/C=C/C1=CNC=N1 > InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H > LOIYMIARKYCTBW-MPWCUDEVDJ > 20080429 > microarray > Treatment > GSE8760 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8760 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55591 > 40809 > 387_GEOGSE_v1a > no structure > no structure > Agaricus biazei > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3983 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3983 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55592 > 40841 > 388_GEOGSE_v1a > no structure > no structure > Early Growth Factor-1 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE2299 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2299 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55593 > 40506 > 389_GEOGSE_v1a > no structure > no structure > Interleukin-1 (IL-1) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE440;GSE9120;GSE973 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9120;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE973 $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 5.3208 -3.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -3.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -3.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 55594 > 3129 > 23129 > 390_GEOGSE_v1a > C8H8N4 > 160.1759 > defined organic > parent > tested chemical > Hydralazine > 86-54-4 > single chemical compound > 1-hydrazinophthalazine > C1=CC=C2C(=C1)C(NN)=NN=C2 > C1=CC=C2C(=C1)C(NN)=NN=C2 > InChI=1/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)/f/h11H > RPTUSVTUFVMDQK-WXRBYKJCCB > 20080429 > microarray > Combination_Treatment > GSE8604;GSE6304;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 18 0 0 0 0 0 0 0 0999 V2000 3.4576 -2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -1.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4576 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -4.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -4.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4068 -1.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1017 -1.3831 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2543 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4068 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5594 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5594 -2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1017 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7966 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 0.0000 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 55595 > 21062 > 41062 > 391_GEOGSE_v1a > C16H30MgO4 > 310.712 > defined organic > salt Mg > tested chemical > magnesium valproate > 62959-43-7 > single chemical compound > parent [99-66-1] > magnesium bis(2-propylpentanoate) > O=C(C(CCC)CCC)[O-].O=C(C(CCC)CCC)[O-].[Mg+2] > C(=O)(O)C(CCC)CCC > InChI=1/2C8H16O2.Mg/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2/f2C8H15O2.Mg/q2*-1;m > LKLLHOIUJVEAGU-NLNNAMLTCH > 20080429 > microarray > Treatment > GSE8604;GSE6304 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304 $$$$ 57 60 0 0 1 0 0 0 0 0999 V2000 21.6550 -3.9286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6550 -5.2461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5291 -3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8279 -9.1746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8279 -13.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8048 -5.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5291 -1.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9778 -9.8454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8279 -11.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5291 -5.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5291 -7.2103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.8048 -7.2103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8279 -7.8811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7021 -13.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8048 -3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -9.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -7.8811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7021 -11.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9778 -11.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9778 -7.2103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5522 -13.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8048 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5522 -11.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6550 -1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 -9.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9778 -13.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2295 -7.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3793 -7.8811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.5522 -9.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -13.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3793 -3.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5522 -7.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6550 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4024 -9.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2534 -13.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9307 -5.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9546 -7.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 -7.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7021 -15.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4024 -7.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9778 -5.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4024 -13.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3793 -9.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4024 -11.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 -11.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -11.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2765 -7.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -7.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1267 -7.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55596 > 16730 > 36730 > 392_GEOGSE_v1a > C37H60N4O16 > 816.8895 > defined organic > parent > representative component in mixture > tunicamycin > 11089-65-9 > mixture or formulation > mixture of tunicamycins; structure shown tunicamycin II [66081-37-6], stereochem > (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 > 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 > 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 > 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 > YJQCOFNZVFGCAF-FGGOSYMFDF > 20080429 > microarray > Treatment > GSE2082;GSE8682 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2082;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8682 $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 1.1552 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -3.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5391 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5391 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3839 -1.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6942 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2287 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55597 > 21044 > 41044 > 393_GEOGSE_v1a > C10H20N2O2 > 200.278 > defined organic > parent > tested chemical > N,N'-hexamethylene-bis-acetamide (HMBA) > 3073-59-4 > single chemical compound > N,N'-hexane-1,6-diyldiacetamide > O=C(C)NCCCCCCNC(C)=O > O=C(C)NCCCCCCNC(C)=O > InChI=1/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)/f/h11-12H > BNQSTAOJRULKNX-WYCIUFAECE > 20080429 > microarray > Treatment > GSE2217 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2217 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55598 > 39678 > 394_GEOGSE_v1a > no structure > no structure > Erythropoietin (EPO) > 11096-26-7 > macromolecule > glycoprotein horomone > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6260;GSE1999 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6260;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1999 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 3.9895 -2.3644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2998 -2.3790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -3.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9382 -4.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -3.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2957 -4.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -2.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.1932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3307 -1.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 55599 > 21052 > 41052 > 395_GEOGSE_v1a > C9H18O5S > 238.3012 > defined organic > parent > tested chemical > Isopropyl beta-D-1-thiogalactopyranoside (IPTG) > 367-93-1 > single chemical compound > stereochem > propan-2-yl 1-thio-beta-D-galactopyranoside > O[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)[C@@H]1SC(C)C > O[C@H]([C@H]([C@H]([C@@H](CO)O1)O)O)[C@@H]1SC(C)C > InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 > BPHPUYQFMNQIOC-NXRLNHOXBD > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 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 > 55600 > 265 > 20265 > 396_GEOGSE_v1a > C11H12Cl2N2O5 > 323.1294 > defined organic > parent > tested chemical > Chloramphenicol > 56-75-7 > single chemical compound > stereochem > 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide > O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O > O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O > 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 > WIIZWVCIJKGZOK-TUYINDPHDP > 20080429 > microarray > Treatment > GSE10440;GSE822 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE822 $$$$ 51 53 0 0 1 0 0 0 0 0999 V2000 5.9322 -7.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7230 -7.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -3.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8412 -7.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0095 -5.2913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9322 -5.9322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7230 -2.0729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7230 -5.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -3.3548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8685 -1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1823 -5.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0095 -3.9821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5774 -5.2913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0368 -7.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -2.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9322 -3.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -7.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0095 -2.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -3.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 -3.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 -9.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2233 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -5.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2369 -11.3053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0368 -11.9871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2369 -9.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 -11.3053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0368 -9.2461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8777 -9.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6006 -11.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 -13.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6051 -12.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3234 -12.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -11.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -4.7594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2735 -5.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2007 -4.7594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5917 -7.1459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5324 -5.9731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2007 -7.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 -8.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1325 -3.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 -3.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 -3.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 6 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 19 1 1 0 0 0 3 22 1 6 0 0 0 3 13 1 0 0 0 0 4 23 1 1 0 0 0 5 11 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 24 1 6 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 1 0 0 0 8 13 1 0 0 0 0 9 21 1 1 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 45 11 1 1 0 0 0 12 16 1 0 0 0 0 12 20 1 1 0 0 0 12 26 1 6 0 0 0 13 27 1 6 0 0 0 34 14 1 1 0 0 0 15 16 1 0 0 0 0 15 28 1 6 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 1 0 0 0 30 38 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 40 1 6 0 0 0 34 35 1 0 0 0 0 36 39 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 49 1 1 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 48 1 6 0 0 0 44 46 1 0 0 0 0 44 47 1 1 0 0 0 45 46 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 M END > 55601 > 2991 > 22991 > 397_GEOGSE_v1a > C37H67NO13 > 733.9268 > defined organic > parent > tested chemical > Erythromycin > 114-07-8 > single chemical compound > stereochem > (3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione > CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O > CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]3O > InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 > ULGZDMOVFRHVEP-RWJQBGPGBH > 20080429 > microarray > Treatment > GSE10440;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 3.9682 -6.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5531 -4.6421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3925 -4.0057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2910 -6.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -6.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9722 -4.0057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6761 -4.0057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6296 -7.2876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9966 -7.2876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9807 -8.4356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6330 -8.4356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8242 -4.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6761 -2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -2.6330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9722 -2.6580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1702 -4.6421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5531 -1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1702 -1.9966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3058 -4.0057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3058 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -7.2876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9524 -7.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -9.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -9.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1702 -0.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 -4.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -1.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8242 -1.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1702 -5.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6761 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -5.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2933 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 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 1 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 1 0 0 0 3 15 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 1 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 1 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 6 0 0 0 10 22 1 1 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 1 0 0 0 12 25 1 1 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 1 0 0 0 16 19 1 0 0 0 0 16 29 1 6 0 0 0 17 20 1 0 0 0 0 17 30 1 6 0 0 0 18 32 1 1 0 0 0 19 26 1 1 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 22 31 1 0 0 0 0 22 35 1 0 0 0 0 26 36 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 55602 > 21045 > 41045 > 398_GEOGSE_v1a > C20H37N3O13 > 527.5201 > defined organic > parent > tested chemical > Hygromycin B > 31282-04-9 > single chemical compound > stereochem > (3'R,3aS,4S,4'S,5'R,6R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol > O[C@H]([C@@H](O)[C@H]2O)C1(O[C@@H]2[C@@H](CO)N)O[C@@H]([C@H]3O1)[C@@H](O[C@H](CO)[C@@H]3O)O[C@H]([C@@H](O)[C@H](N)C4)[C@H](O)[C@H]4NC > O[C@H]([C@@H](O)[C@H]2O)C1(O[C@@H]2[C@@H](CO)N)O[C@@H]([C@H]3O1)[C@@H](O[C@H](CO)[C@@H]3O)O[C@H]([C@@H](O)[C@H](N)C4)[C@H](O)[C@H]4NC > InChI=1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 > GRRNUXAQVGOGFE-UKKLBUEABS > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 33 35 0 0 1 0 0 0 0 0999 V2000 11.9755 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3102 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9755 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3061 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3102 -5.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9755 -6.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -5.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3143 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -8.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3143 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3143 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9837 -2.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3183 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9837 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -3.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3224 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3265 -3.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3306 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -5.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3306 -6.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -5.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9918 -6.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -2.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9918 -2.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -1.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9837 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 29 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 M END > 55603 > 3184 > 23184 > 399_GEOGSE_v1a > C18H36N4O11 > 484.4986 > defined organic > parent > tested chemical > Kanamycin A > 59-01-8 > single chemical compound > stereochem > (1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside > O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N > O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N > InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 > SBUJHOSQTJFQJX-NOAMYHISBU > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 1.1543 -3.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -3.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9117 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 55604 > 912 > 20912 > 400_GEOGSE_v1a > C12H12N2O3 > 232.2353 > defined organic > parent > tested chemical > Nalidixic Acid > 389-08-2 > single chemical compound > 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid > O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC > O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC > InChI=1/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/f/h16H > MHWLWQUZZRMNGJ-WYUMXYHSCS > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 42 45 0 0 1 0 0 0 0 0999 V2000 15.2846 -3.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4991 -4.3694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0392 -5.5804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3647 -5.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2537 -6.6604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7937 -7.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9445 -6.5295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1590 -7.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6990 -8.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4045 -5.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1736 -4.2385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6336 -3.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3080 -2.8802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4243 -3.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7025 -5.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2133 -3.3220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3442 -2.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 -1.7347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1935 -0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5190 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 -3.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -3.3220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7604 -3.9930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7604 -5.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -5.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4530 -5.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -5.9895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1455 -5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -7.3150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1455 -7.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -7.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4530 -9.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -7.3150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7604 -7.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -3.3220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4530 -3.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -1.3419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7604 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0678 -1.3419 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 11 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 18 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 21 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 6 0 0 0 23 36 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 M END > 55605 > 3424 > 23424 > 401_GEOGSE_v1a > C23H45N5O14 > 615.6285 > defined organic > parent > tested chemical > Paromomycin > 7542-37-2 > single chemical compound > stereochem; tautomers > (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside > N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O > N[C@@H]4[C@@H](O)[C@H](O)[C@H](CN)O[C@@H]4O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]3O > InChI=1/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 > UOZODPSAJZTQNH-LSWIJEOBBF > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 20 22 0 0 0 0 0 0 0 0999 V2000 4.6030 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -3.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -4.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -3.9903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3055 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -4.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -5.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -4.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -2.6602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -4.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0613 -5.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -6.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -5.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55606 > 3518 > 23518 > 402_GEOGSE_v1a > C17H20N2S > 284.4191 > defined organic > parent > tested chemical > Promethazine > 60-87-7 > single chemical compound > N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine > C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3 > C1=CC2=C(C=C1)N(CC(C)N(C)C)C3=C(S2)C=CC=C3 > InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 > PWWVAXIEGOYWEE-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE10440;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55607 > 16788 > 36788 > 403_GEOGSE_v1a > C22H29N7O5 > 471.5096 > defined organic > parent > tested chemical > Puromycin > 53-79-2 > single chemical compound > stereochem > 3'-deoxy-N,N-dimethyl-3'-[(O-methyl-L-tyrosyl)amino]adenosine > 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 > 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 > 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 > RXWNCPJZOCPEPQ-RXOQHODBDL > 20080429 > microarray > Treatment > GSE10440;GSE6930 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6930 $$$$ 23 25 0 0 1 0 0 0 0 0999 V2000 6.9123 -3.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9123 -1.9898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7620 -1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -1.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6013 -3.3163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7620 -3.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -3.9899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3007 -3.3163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3007 -1.9898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4510 -1.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4510 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.3265 0.0000 N 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 1.1503 -3.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -5.3164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -5.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2130 -1.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2130 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -5.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -4.6531 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 20 1 0 0 0 0 1 23 1 1 0 0 0 2 3 1 6 0 0 0 2 17 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 1 0 0 0 8 9 1 0 0 0 0 8 14 1 1 0 0 0 9 10 1 0 0 0 0 9 12 1 1 0 0 0 10 11 1 6 0 0 0 12 13 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 18 22 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 55608 > 3592 > 23592 > 404_GEOGSE_v1a > C14H24N2O7 > 332.3496 > defined organic > parent > tested chemical > Spectinomycin > 1695-77-8 > single chemical compound > stereochem > (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one > [C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O > [C@@]13([C@H](O[C@H]2[C@H](O1)[C@H]([C@H]([C@H]([C@@H]2O)NC)O)NC)O[C@@H](CC3=O)C)O > InChI=1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 > UNFWWIHTNXNPBV-WXKVUWSEBO > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 40 42 0 0 1 0 0 0 0 0999 V2000 5.1025 -2.8624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4023 -2.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 -4.1069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8171 -4.1069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7524 -4.8951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3571 -6.2087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2232 -5.5588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5048 -5.5588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2232 -4.2037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5048 -4.2037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3571 -3.5538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3571 -7.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0755 -6.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 -3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.9774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -6.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -7.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8279 -8.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5048 -8.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0755 -2.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -6.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -4.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -3.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -6.8863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6047 -8.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4431 -6.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -8.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3093 -6.8725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3093 -8.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7386 -8.8775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -10.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -8.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -6.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 -10.2050 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 26 1 6 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 6 0 0 0 3 27 1 1 0 0 0 4 5 1 0 0 0 0 4 14 1 1 0 0 0 5 24 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 6 0 0 0 7 9 1 0 0 0 0 7 13 1 1 0 0 0 8 10 1 0 0 0 0 8 17 1 1 0 0 0 9 11 1 0 0 0 0 9 14 1 6 0 0 0 10 11 1 0 0 0 0 10 16 1 6 0 0 0 11 15 1 1 0 0 0 15 21 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 21 22 1 0 0 0 0 21 23 2 0 0 0 0 29 24 1 1 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 1 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 38 1 6 0 0 0 34 37 1 1 0 0 0 35 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 55609 > 3597 > 23597 > 405_GEOGSE_v1a > C21H39N7O12 > 581.5741 > defined organic > parent > tested chemical > Streptomycin > 57-92-1 > single chemical compound > stereochem; tautomers > N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine > NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O > NC(=N)N[C@@H]3[C@@H](O[C@@H]2O[C@@H](C)[C@](O)(C=O)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]3O > InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1/f/h22,24,27-28H,23,25H2 > UCSJYZPVAKXKNQ-WYVOKUTCDY > 20080429 > microarray > Treatment > GSE10440;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 3.9690 -4.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -3.4911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -4.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -5.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -6.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -6.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -5.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -4.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -8.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -2.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -2.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -3.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 55610 > 1292 > 21292 > 406_GEOGSE_v1a > C11H13N3O3S > 267.3042 > defined organic > parent > tested chemical > Sulfisoxazole > 127-69-5 > single chemical compound > 4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide > C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2 > C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2 > InChI=1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 > NHUHCSRWZMLRLA-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE10440 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440 $$$$ 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 > 55611 > 3645 > 23645 > 407_GEOGSE_v1a > C22H24N2O8 > 444.4346 > defined organic > parent > tested chemical > Tetracycline > 60-54-8 > single chemical compound > stereochem; tautomers > (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 > [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 > [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 > 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 > OFVLGDICTFRJMM-PZOPXDMEDB > 20080429 > microarray > Vehicle > GSE10440;GSE2700;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10440;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2700;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55612 > 40918 > 408_GEOGSE_v1a > no structure > no structure > thrombopoietin > 9014-42-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE997;GSE4974 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE997;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4974 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 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 > 55613 > 21027 > 41027 > 409_GEOGSE_v1a > C18H28O2 > 276.4137 > defined organic > parent > tested chemical > Estren > 19793-20-5 > single chemical compound > stereochem > (3beta,17beta)-estr-4-ene-3,17-diol > 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 > 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 > 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 > CMXKUJNZWYTFJN-XFUVECHXBJ > 20080429 > microarray > Treatment > GSE4615 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4615 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > 55614 > 5931 > 26378 > 410_GEOGSE_v1a > C2H4 > 28.0532 > defined organic > parent > tested chemical > ethylene > 74-85-1 > single chemical compound > ethylene > C=C > C=C > InChI=1/C2H4/c1-2/h1-2H2 > VGGSQFUCUMXWEO-UHFFFAOYAE > 20080429 > microarray > Treatment > GSE7432;GSE5174;GSE5387;GSE6150;GSE537;GSE7935 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7432;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5174;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5387;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6150;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE537;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7935 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.1537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 55615 > 845 > 20845 > 411_GEOGSE_v1a > C2H6O3S > 110.1322 > defined organic > parent > tested chemical > Methylmethane sulfonate (MMS) > 66-27-3 > single chemical compound > methyl methanesulfonate > CS(=O)(=O)OC > CS(=O)(=O)OC > InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3 > MBABOKRGFJTBAE-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE2224;GSE8237;GSE2343 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8237;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2343 $$$$ 2 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3996 0.0336 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55616 > 1271 > 21271 > 412_GEOGSE_v1a > ClNa > 58.4428 > inorganic > tested chemical > NaCl > 7647-14-5 > single chemical compound > sodium chloride > .[Na+].[Cl-] > InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m > FAPWRFPIFSIZLT-ZKGBBZBBCO > 20080429 > microarray > Vehicle > GSE2224;GSE7641;GSE7639;GSE7636;GSE8787;GSE8433;GSE8064;GSE8060;GSE5946;GSE5285;GSE4961;GSE7228;GSE10420;GSE7642;GSE8335;GSE7641;GSE7639;GSE8787;GSE7636;GSE7642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2224;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7639;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7636;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8787;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8064;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5285;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4961;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7228;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10420;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8335;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7639;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8787;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7636;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7642 $$$$ 49 50 0 0 1 0 0 0 0 0999 V2000 13.7936 -2.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 -3.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -1.9853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6542 -4.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -3.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -6.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3581 -4.6439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3581 -5.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9675 -4.6439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9675 -5.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -7.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 -7.9585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1069 -6.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1069 -7.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9675 -8.6318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1069 -3.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3581 -1.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2636 -8.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -9.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 -6.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9675 -9.9611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1069 -10.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 -10.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1069 -11.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 -11.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9675 -12.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2636 -12.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 -3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -4.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3581 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 -7.9585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -8.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -7.9585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -9.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -2.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -3.9706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4527 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -2.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -3.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8109 -9.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1242 -9.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 30 1 6 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 6 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 1 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 33 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 47 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 6 0 0 0 24 26 2 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 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 55617 > 20989 > 40989 > 413_GEOGSE_v1a > C25H44N14O8 > 668.7059 > defined organic > parent > representative component in mixture > Capreomycin > 11003-38-6 > mixture or formulation > varying mixture of capreomycin IA [37280-35-6]; IB [33490-33-4]; IIA [62639-89-8] and IIB [62639-90-1]; structure shown IA; stereochem; tautomers > (3S)-3,6-diamino-N-{[(2S,5S,8Z,11S,15S)-15-amino-11-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide > O=C([C@@H](N)CNC1=O)N[C@@H](CO)C(N[C@@H](CNC(C[C@@H](N)CCCN)=O)C(N\C(C(N[C@]([H])1[C@@]2([H])N=C(N)NCC2)=O)=C/NC(N)=O)=O)=O > O=C([C@@H](N)CNC1=O)N[C@@H](CO)C(N[C@@H](CNC(C[C@@H](N)CCCN)=O)C(N\C(C(N[C@]([H])1[C@@]2([H])N=C(N)NCC2)=O)=C/NC(N)=O)=O)=O > InChI=1/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12-,13-,14-,16-,18-/m0/s1/f/h31-37,39H,29-30H2 > JNIIDKODPGHQSS-KTLLYGIODP > 20080429 > microarray > Treatment > GSE7588;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7588;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55618 > 40468 > 414_GEOGSE_v1a > no structure > no structure > Endotoxin > NOCAS > macromolecule > a lipopolysaccharide isolated from outer membrane of gram-negative bacteria > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE2322 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2322 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 8.0591 -1.3338 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -2.6582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -3.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55619 > 2585 > 22585 > 415_GEOGSE_v1a > C5H15N2O3PS > 214.223 > defined organic > parent > tested chemical > Amifostine > 20537-88-6 > single chemical compound > stereochem > S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate > P(O)(=O)(O)SCCNCCCN > P(O)(=O)(O)SCCNCCCN > InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H > JKOQGQFVAUAYPM-DEPUQRHOCN > 20080429 > microarray > Treatment > GSE3312 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3312 $$$$ 24 25 0 0 1 0 0 0 0 0999 V2000 5.7732 -3.3171 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 2.3042 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -3.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5211 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -2.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9126 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6605 -2.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9881 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -1.3294 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -5.3174 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -3.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5211 -0.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 4 19 1 0 0 0 0 5 14 2 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 9 24 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 1 0 0 0 M END > 55620 > 3214 > 23214 > 416_GEOGSE_v1a > C15H11I4NO4 > 776.87 > defined organic > parent > tested chemical > thyroxine (T4) > 51-48-9 > single chemical compound > stereochem > O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine > OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2 > OC(=O)[C@@H](N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2 > InChI=1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1/f/h22H > XUIIKFGFIJCVMT-LXHGQMKLDQ > 20080429 > microarray > Treatment > GSE7057;GSE6964;GSE7051 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051 $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 2.1116 -3.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -1.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -3.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 M END > 55621 > 820 > 20820 > 417_GEOGSE_v1a > C4H6N2S > 114.1688 > defined organic > parent > tested chemical > Methimazole > 60-56-0 > single chemical compound > tautomers > 1-methyl-1,3-dihydro-2H-imidazole-2-thione > N/1C(N(\C=C\1)C)=S > N\1C(N(/C=C/1)C)=S > InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/f/h5H > PMRYVIKBURPHAH-JSWHHWTPCU > 20080429 > microarray > Treatment > GSE7057;GSE6964;GSE7051;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 2.3019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -3.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -1.9908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 55622 > 1209 > 21209 > 418_GEOGSE_v1a > C7H10N2OS > 170.2321 > defined organic > parent > tested chemical > Propylthiouracil > 51-52-5 > single chemical compound > 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one > O=C1C=C(NC(=S)N1)CCC > O=C1C=C(NC(=S)N1)CCC > InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/f/h8-9H > KNAHARQHSZJURB-DEPUQRHOCL > 20080429 > microarray > Treatment > GSE7057;GSE6964;GSE7051 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.3561 -1.3561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -1.3561 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3561 -2.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 M END > 55623 > 4252 > 24252 > 419_GEOGSE_v1a > ClO4 > 99.4511 > inorganic > general form of chemical > perchlorate > 14797-73-0 > unspecified or multiple forms > anion > perchlorate > [O-]Cl(=O)(=O)=O > InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1 > VLTRZXGMWDSKGL-RBGMUANVCN > 20080429 > microarray > Treatment > GSE7057;GSE6964;GSE7051 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7057;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7051 $$$$ 38 42 0 0 1 0 0 0 0 0999 V2000 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 > 55624 > 2980 > 22980 > 420_GEOGSE_v1a > C29H40N2O4 > 480.6389 > defined organic > parent > tested chemical > Emetine > 483-18-1 > single chemical compound > stereochem > 6',7',10,11-tetrakis(methyloxy)emetan > COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC > COc4cc5CCN[C@H](C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC)c5cc4OC > 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 > AUVVAXYIELKVAI-CKBKHPSWBK > 20080429 > microarray > Treatment > GSE6728;GSE1490;GSE1488;GSE1489 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6728;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1490;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1488;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1489 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55625 > 40924 > 421_GEOGSE_v1a > no structure > no structure > vascular endothelial growth factor receptor 2 (VEGFR-2) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7209 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7209 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 2.7963 0.0755 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.2639 0.0951 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55626 > 226 > 20226 > 422_GEOGSE_v1a > CdCl2 > 183.317 > inorganic > tested chemical > Cadmium chloride > 10108-64-2 > single chemical compound > cadmium dichloride > [Cl-].[Cd+2].[Cl-] > InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1 > YKYOUMDCQGMQQO-YJWIUFBSCR > 20080429 > microarray > Treatment > GSE9480;GSE6907;GSE2183;GSE9221;GSE8005;GSE7945;GSE8718;GSE7535;GSE9951;GSE8061;GSE9746 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9480;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9221;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8005;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7945;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7535;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9951;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8061;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9746 $$$$ 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 > 55627 > 17262 > 37262 > 423_GEOGSE_v1a > C22H31NO2 > 341.487 > defined organic > parent > tested chemical > pregnenolone 16alpha-carbonitrile (PCN) > 1434-54-4 > single chemical compound > stereochem > (3beta,16alpha)-3-hydroxy-20-oxopregn-5-ene-16-carbonitrile > 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 > 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 > 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 > VSBHRRMYCDQLJF-ZDNYCOCVBP > 20080429 > microarray > Treatment > GSE4959 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4959 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 1.3279 -1.1867 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9865 -1.1867 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3306 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3367 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3367 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3239 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4180 -0.0659 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.1413 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 14 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 55628 > 4243 > 24243 > 424_GEOGSE_v1a > C12H14Cl2N2 > 257.159 > defined organic > salt 2Cl > tested chemical > paraquat (methyl viologen) > 1910-42-5 > single chemical compound > ammonium; parent [4685-14-7] > 1,1'-dimethyl-4,4'-bipyridinium dichloride > [Cl-].[Cl-].C[n+]1ccc(cc1)c2cc[n+](C)cc2 > C[n+]1ccc(cc1)c2cc[n+](C)cc2 > InChI=1/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2/fC12H14N2.2Cl/h;2*1h/qm;2*-1 > FIKAKWIAUPDISJ-KJCQWQQDCP > 20080429 > microarray > Treatment > GSE10464;GSE827;GSE9461;GSE1207;GSE1206;GSE6416 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10464;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE827;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9461;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1207;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1206;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416 $$$$ 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 > 55629 > 20969 > 40969 > 425_GEOGSE_v1a > C17H11NO7 > 341.2717 > defined organic > parent > tested chemical > Aristolochic Acid (AA) > 313-67-7 > single chemical compound > 8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid > [O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O > [O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O > 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 > BBFQZRXNYIEMAW-LILDFLRNCH > 20080429 > microarray > Treatment > GSE5923;GSE10359 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5923;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10359 $$$$ 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 > 55630 > 1073 > 21073 > 426_GEOGSE_v1a > C20H18ClNO6 > 403.813 > defined organic > parent > tested chemical > Ochratoxin A (OTA) > 303-47-9 > single chemical compound > stereochem > N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine > O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O > O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O > 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 > RWQKHEORZBHNRI-RKENYTOSDR > 20080429 > microarray > Treatment > GSE5923;GSE2852 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5923;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2852 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 3.5221 -6.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5937 -5.3186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9318 -7.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 -6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 -7.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -3.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -5.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 -5.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -6.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -7.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 6 0 0 0 2 4 1 0 0 0 0 2 6 1 1 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55631 > 17665 > 37665 > 427_GEOGSE_v1a > C12H18O3 > 210.2695 > defined organic > parent > tested chemical > Jasmonic Acid (JA) > 6894-38-8 > single chemical compound > stereochem > {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid > O=C1[C@H](C\C=C/CC)[C@@H](CC(O)=O)CC1 > O=C1[C@H](C\C=C/CC)[C@@H](CC(O)=O)CC1 > InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1/f/h14H > ZNJFBWYDHIGLCU-JXYCJCKWDR > 20080429 > microarray > Treatment > GSE5605;GSE8284;GSE11158;GSE11158 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5605;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8284;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11158;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11158 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 6.4226 -4.6073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -3.4555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -4.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -4.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1189 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -2.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2146 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 55632 > 458 > 20458 > 428_GEOGSE_v1a > C9H11Cl3NO3PS > 350.5863 > defined organic > parent > tested chemical > chlorpyrifos (CPF) > 2921-88-2 > single chemical compound > O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate > S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC > S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC > InChI=1/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 > SBPBAQFWLVIOKP-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE9751 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9751 $$$$ 7 6 0 0 1 0 0 0 0 0999 V2000 3.4355 -1.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -2.0064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4355 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -3.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -2.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -1.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 6 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 55633 > 21021 > 41021 > 429_GEOGSE_v1a > C3H7NO3 > 105.0926 > defined organic > parent > tested chemical > D-Serine > 312-84-5 > single chemical compound > stereochem > D-serine > O=C(O)[C@@H](CO)N > O=C(O)[C@@H](CO)N > InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H > MTCFGRXMJLQNBG-QKGSACKDDH > 20080429 > microarray > Treatment > GSE10748 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10748 $$$$ 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 > 55634 > 2786 > 22786 > 430_GEOGSE_v1a > C26H34FNO5 > 459.5503 > defined organic > parent > tested chemical > Cerivastatin > 145599-86-6 > single chemical compound > stereochem > (3R,5S,6E)-7-{4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-5-[(methyloxy)methyl]pyridin-3-yl}-3,5-dihydroxyhept-6-enoic acid > CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C > CC(C)c1nc(c(/C=C/[C@@H](O)C[C@@H](O)CC(O)=O)c(c1COC)c2ccc(F)cc2)C(C)C > 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 > SEERZIQQUAZTOL-CMHQMAEVDV > 20080429 > microarray > Treatment > GSE4418;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4418;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55635 > 40817 > 431_GEOGSE_v1a > no structure > no structure > anti-CD40 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4846;GSE4812 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4846;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4812 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55636 > 40574 > 432_GEOGSE_v1a > no structure > no structure > ovalbumin > 9006-59-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55637 > 40875 > 433_GEOGSE_v1a > no structure > no structure > Interleukin-3 (IL-3) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10147 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55638 > 40892 > 434_GEOGSE_v1a > no structure > no structure > p17 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10147 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55639 > 40835 > 435_GEOGSE_v1a > no structure > no structure > CpG type A oligonucleotides 2216 (CpG) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10147 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10147 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 5.3205 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9632 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -3.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2961 -1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 M END > 55640 > 2310 > 22310 > 436_GEOGSE_v1a > C15H10O4 > 254.2375 > defined organic > parent > tested chemical > Daidzein > 486-66-8 > single chemical compound > 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one > O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2 > O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2 > InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H > ZQSIJRDFPHDXIC-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE5200 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5200 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55641 > 40516 > 437_GEOGSE_v1a > no structure > no structure > Interleukin 2 (IL-2) > NOCAS > macromolecule > human > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6085;GSE10403;GSE11446 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6085;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10403;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11446 $$$$ 15 17 0 0 1 0 0 0 0 0999 V2000 2.1890 -2.1371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1890 -0.8682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1131 -2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 -0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3816 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3816 -0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -2.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 -2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4205 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4226 -1.4025 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 15 1 0 0 0 0 M END > 55642 > 16760 > 36760 > 438_GEOGSE_v1a > C8H12N2O4Pt > 395.2759 > organometallic > tested chemical > Oxaliplatin > 61825-94-3 > single chemical compound > [(1R,2R)-cyclohexane-1,2-diamine-k2N,N'][ethanedioato(2-)-k2O1,O2]platinum > O=C(O[Pt](N[C@H]2[C@H](N3)CCCC2)3O1)C1=O > InChI=1/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1/fC6H12N2.C2O4.Pt/qm;-2;m/rC8H12N2O4Pt/c11-7-8(12)14-15(13-7)9-5-3-1-2-4-6(5)10-15/h5-6,9-10H,1-4H2/t5-,6-/m1/s1 > DWAFYCQODLXJNR-QLAFXZJGDL > 20080429 > microarray > Treatment > GSE8057 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8057 $$$$ 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 > 55643 > 20434 > 40434 > 439_GEOGSE_v1a > C58H73N13O21S2 > 1352.4047 > defined organic > parent > tested chemical > caerulein > 17650-98-5 > single chemical compound > stereochem > 5-oxo-L-prolyl-L-glutaminyl-L-a-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-a-aspartyl-L-phenylalaninamide > 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 > 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 > 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 > YRALAIOMGQZKOW-IMKAHHCODB > 20080429 > microarray > Treatment > GSE5509 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 5.7563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.6605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1540 -3.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9902 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7563 -2.6605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7563 -3.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -1.9902 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 55644 > 523 > 20523 > 440_GEOGSE_v1a > C6H4N2O5 > 184.1064 > defined organic > parent > tested chemical > dinitrophenol (DNP) > 51-28-5 > single chemical compound > 2,4-dinitrophenol > OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] > OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] > InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H > UFBJCMHMOXMLKC-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE5509;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 3.4575 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 55645 > 5608 > 25608 > 441_GEOGSE_v1a > C2H5NO > 59.0672 > defined organic > parent > tested chemical > N-methylformamide (NMF) > 123-39-7 > single chemical compound > N-methylformamide > O=CNC > O=CNC > InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H > ATHHXGZTWNVVOU-TULZNQERCH > 20080429 > microarray > Treatment > GSE5509 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 M END > 55646 > 1029 > 21029 > 442_GEOGSE_v1a > C2H6N2O > 74.0818 > defined organic > parent > tested chemical > dimethylnitrosamine (DMN) > 62-75-9 > single chemical compound > N-methyl-N-nitrosomethanamine > CN(N=O)C > CN(N=O)C > InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3 > UMFJAHHVKNCGLG-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE5509;GSE6907;GSE8865 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55647 > 40812 > 443_GEOGSE_v1a > no structure > no structure > AMG A > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10015 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10015 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55648 > 40813 > 444_GEOGSE_v1a > no structure > no structure > AMG B > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE10015 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10015 $$$$ 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 > 55649 > 20883 > 40883 > 445_GEOGSE_v1a > C96H181N2O22P > 1746.4383 > defined organic > parent > tested chemical > monophosphoryl lipid A (MPL) > 143110-73-0 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > CCJDISUFYJTPKV-TZWTWMFXDW > 20080429 > microarray > Treatment > GSE7768 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7768 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55650 > 40810 > 446_GEOGSE_v1a > no structure > no structure > alpha1-antitrypsin > 9041-92-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE8599;GSE8600 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8599;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8600 $$$$ 5 3 0 0 0 0 0 0 0 0999 V2000 1.3252 -1.1339 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9831 -2.3004 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0111 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6661 -1.1479 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > 55651 > 9692 > 29692 > 447_GEOGSE_v1a > KNO3 > 101.1032 > inorganic > tested chemical > potassium nitrate > 7757-79-1 > single chemical compound > potassium nitrate > [O-][N+]([O-])=O.[K+] > InChI=1/K.NO3/c;2-1(3)4/q+1;-1 > FGIUAXJPYTZDNR-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9148 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9148 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55652 > 21043 > 41043 > 448_GEOGSE_v1a > H3NO > 33.0299 > inorganic > tested chemical > hydroxylamine > 7803-49-8 > single chemical compound > hydroxylamine > NO > InChI=1/H3NO/c1-2/h2H,1H2 > AVXURJPOCDRRFD-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE2352 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2352 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 10.2988 -3.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -3.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -3.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 -4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -3.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -4.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -6.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 55653 > 11980 > 31980 > 449_GEOGSE_v1a > C14H12O3 > 228.2433 > defined organic > parent > tested chemical > resveratrol > 501-36-0 > single chemical compound > stereochem > 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol > OC1=CC(/C=C/C(C=C2)=CC=C2O)=CC(O)=C1 > OC1=CC(/C=C/C(C=C2)=CC=C2O)=CC(O)=C1 > 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+ > LUKBXSAWLPMMSZ-OWOJBTEDBU > 20080429 > microarray > Treatment > GSE6089;GSE4094;GSE9008;GSE4399;GSE4299;GSE11845;GSE11291 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6089;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4094;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9008;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4399;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4299;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11845;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11291 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 2.0058 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -3.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 -3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 -3.4544 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -4.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -2.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 55654 > 20661 > 40661 > 450_GEOGSE_v1a > C10H11ClO3 > 214.6455 > defined organic > parent > tested chemical > Clofibric Acid (CLO) > 882-09-7 > single chemical compound > 2-(4-chlorophenoxy)-2-methylpropanoic acid > O=C(O)C(C)(C)OC1=CC=C(Cl)C=C1 > O=C(O)C(C)(C)OC1=CC=C(Cl)C=C1 > InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H > TXCGAZHTZHNUAI-XWKXFZRBCH > 20080429 > microarray > Treatment > GSE691;GSE8858;GSE2216 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE691;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2216 $$$$ 16 19 0 0 0 0 0 0 0 0999 V2000 4.4365 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -4.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 55655 > 4104 > 24104 > 451_GEOGSE_v1a > C16H10 > 202.2506 > defined organic > parent > tested chemical > fluoranthene (Fla) > 206-44-0 > single chemical compound > fluoranthene > c1cccc4c1c2cccc3cccc4c23 > c1cccc4c1c2cccc3cccc4c23 > InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H > GVEPBJHOBDJJJI-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE4111;GSE2183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 5.9846 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.4551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.1570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -4.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -5.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55656 > 112 > 20112 > 452_GEOGSE_v1a > C8H14ClN5 > 215.6833 > defined organic > parent > tested chemical > Atrazine > 1912-24-9 > single chemical compound > 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine > ClC1=NC(=NC(=N1)NC(C)C)NCC > ClC1=NC(=NC(=N1)NC(C)C)NCC > InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H > MXWJVTOOROXGIU-PZWAIHAUCQ > 20080429 > microarray > Reference > GSE4111;GSE5125 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5125 $$$$ 39 43 0 0 1 0 0 0 0 0999 V2000 3.3937 -10.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -9.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -8.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -8.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -7.3065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1400 -7.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -5.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55657 > 2987 > 22987 > 453_GEOGSE_v1a > C27H29NO11 > 543.5193 > defined organic > parent > tested chemical > Epirubicin > 56420-45-2 > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > AOJJSUZBOXZQNB-VTZDEGQIBI > 20080429 > microarray > Treatment > GSE4056;GSE6861 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4056;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55658 > 40504 > 454_GEOGSE_v1a > no structure > no structure > infliximab > 170277-31-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3592;GSE8350 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3592;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8350 $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 6.9121 -1.9880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -3.3184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6030 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -3.9913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6030 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -5.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 -3.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -5.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -5.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -7.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -7.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -9.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -9.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -11.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -11.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -13.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -15.2923 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 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 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 M END > 55659 > 21093 > 41093 > 455_GEOGSE_v1a > C21H30O3S > 362.5261 > defined organic > parent > tested chemical > PH11B > NOCAS > single chemical compound > 1-oxo-4-undecyl-3,4-dihydro-1H-isothiochromene-3-carboxylic acid > O=C(O)C(C(CCCCCCCCCCC)C2=C1C=CC=C2)SC1=O > O=C(O)C(C(CCCCCCCCCCC)C2=C1C=CC=C2)SC1=O > InChI=1/C21H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-16-13-11-12-15-18(16)21(24)25-19(17)20(22)23/h11-13,15,17,19H,2-10,14H2,1H3,(H,22,23)/f/h22H > IIYLARVSWISBKQ-QWOVJGMICX > 20080429 > microarray > Treatment > GSE6336 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6336 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 1.1460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -2.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0499 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3557 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5018 -3.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6616 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 -2.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8076 -4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9988 -5.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -3.9904 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 22 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 20 2 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 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 55660 > 3640 > 23640 > 456_GEOGSE_v1a > C21H25N > 291.4299 > defined organic > parent > tested chemical > Terbinafine > 91161-71-6 > single chemical compound > stereochem > (2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine > C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2 > C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2 > InChI=1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ > DOMXUEMWDBAQBQ-WEVVVXLNBZ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE6951 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6951 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55661 > 40901 > 457_GEOGSE_v1a > no structure > no structure > Platelet-Derived Growth Factor-BB (PDGF) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE6526 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6526 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55662 > 584 > 40378 > 458_GEOGSE_v1a > C2H6O > 46.0684 > defined organic > parent > tested chemical > Ethanol vapor > 64-17-5 > single chemical compound > ethanol > CCO > CCO > InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 > LFQSCWFLJHTTHZ-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE4531 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4531 $$$$ 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 > 55663 > 3181 > 40235 > 459_GEOGSE_v1a > C48H74O14 > 875.0928 > defined organic > parent > representative component in mixture > Ivermectin > 70288-86-7 > mixture or formulation > mixture B1a and B1B; structure shown B1a; stereochem > (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 > 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 > 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 > 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 > AZSNMRSAGSSBNP-XPNPUAGNBT > 20080429 > microarray > Treatment > GSE2135;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2135;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 10.9629 -4.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2992 -3.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -2.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 -2.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9596 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2992 -1.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9629 -2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2902 -2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 -0.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55664 > 2563 > 22563 > 460_GEOGSE_v1a > C12H15N3O2S > 265.3314 > defined organic > parent > tested chemical > Albendazole > 54965-21-8 > single chemical compound > methyl [5-(propylthio)-1H-benzimidazol-2-yl]carbamate > COC(=O)NC=1Nc2ccc(cc2N=1)SCCC > COC(=O)NC=1Nc2ccc(cc2N=1)SCCC > InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h13,15H > HXHWSAZORRCQMX-YENFCIRVCU > 20080429 > microarray > Treatment > GSE2135;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2135;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 29 30 0 0 0 0 0 0 0 0999 V2000 4.5339 -3.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -1.8015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.4957 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8295 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -1.9586 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6930 -0.6529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5565 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8295 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -4.5702 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4321 -5.8759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3923 -3.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9539 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 -5.7067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6068 -3.4337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0904 -5.2110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -4.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -3.2765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -5.5495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > 55665 > 12551 > 32551 > 461_GEOGSE_v1a > C13H4Cl2F6N4O4 > 465.0917 > defined organic > parent > tested chemical > Fluazinam > 79622-59-6 > single chemical compound > 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > ClC1=C(NC2=C([N+]([O-])=O)C(Cl)=C(C(F)(F)F)C=C2[N+]([O-])=O)N=CC(C(F)(F)F)=C1 > InChI=1/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)/f/h23H > UZCGKGPEKUCDTF-MPIMZMORCB > 20080429 > microarray > Vehicle > GSE9325 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9325 $$$$ 32 34 0 0 1 0 0 0 0 0999 V2000 2.0029 -1.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -3.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -2.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2866 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -4.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9593 -5.7641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9593 -8.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2866 -6.9109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9564 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -8.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9593 -3.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2895 -8.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 -4.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 -6.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9564 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 -5.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 -8.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2866 -9.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2960 -9.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -5.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 22 2 0 0 0 0 12 10 1 6 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 11 29 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 14 22 1 0 0 0 0 16 28 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 M END > 55666 > 2519 > 22519 > 462_GEOGSE_v1a > C19H19N7O6 > 441.3975 > defined organic > parent > tested chemical > Folic acid > 59-30-3 > single chemical compound > stereochem; tautomers > N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid > O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O > O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O > InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24-25,27,31H,20H2 > OVBPIULPVIDEAO-MIBLXQRJDO > 20080429 > microarray > Treatment > GSE2047;GSE3099 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2047;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3099 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > 55667 > 637 > 20637 > 463_GEOGSE_v1a > CH2O > 30.026 > defined organic > parent > tested chemical > Formaldehyde > 50-00-0 > single chemical compound > formaldehyde > C=O > C=O > InChI=1/CH2O/c1-2/h1H2 > WSFSSNUMVMOOMR-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE9230;GSE7002 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9230;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7002 $$$$ 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 > 55668 > 21042 > 41042 > 464_GEOGSE_v1a > C60H60O24 > 1165.104 > defined organic > parent > tested chemical > Hydroxyl Fullerene (C60(OH)24) > NOCAS > single chemical compound > fullerene(C60)-tetracosol > 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 > 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 > 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 > AOITVOSSTJRHSS-UHFFFAOYAX > 20080429 > microarray > Vehicle > GSE3364 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3364 $$$$ 10 3 0 0 0 0 0 0 0 0999 V2000 3.4101 -2.8720 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -3.5398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -3.5398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -1.5430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 -0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -2.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -5.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 55669 > 21001 > 41001 > 465_GEOGSE_v1a > H12Cl3CrO6 > 266.4468 > inorganic > tested chemical > Chromic chloride hexahydrate > 10060-12-5 > single chemical compound > trichlorochromium hexahydrate > Cl[Cr](Cl)Cl.O.O.O.O.O.O > InChI=1/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3/f3Cl.Cr.6H2O/h3*1h;;;;;;;/q3*-1;m;;;;;;/rCl3Cr.6H2O/c1-4(2)3;;;;;;/h;6*1H2 > LJAOOBNHPFKCDR-HZHIDYODCR > 20080429 > microarray > Treatment > GSE2807 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2807 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 7.3120 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -2.3044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9869 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 -3.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > 55670 > 2641 > 22641 > 466_GEOGSE_v1a > C10H12ClNO2 > 213.6608 > defined organic > parent > tested chemical > Baclofen > 1134-47-0 > single chemical compound > 4-amino-3-(4-chlorophenyl)butanoic acid > C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN > C(=O)(O)CC(C1=CC=C(Cl)C=C1)CN > InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h13H > KPYSYYIEGFHWSV-NDKGDYFDCG > 20080429 > microarray > Treatment > GSE1656 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1656 $$$$ 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 > 55671 > 21034 > 41034 > 467_GEOGSE_v1a > C22H24ClFN4O3 > 446.9024 > defined organic > parent > tested chemical > gefitinib > 184475-35-2 > single chemical compound > N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine > ClC1=C(F)C=CC(NC2=NC=NC3=CC(OC)=C(OCCCN4CCOCC4)C=C23)=C1 > ClC1=C(F)C=CC(NC2=NC=NC3=CC(OC)=C(OCCCN4CCOCC4)C=C23)=C1 > 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 > XGALLCVXEZPNRQ-LELJVTLKCM > 20080429 > microarray > Treatment > GSE4342;GSE8967 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4342;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967 $$$$ 13 14 0 0 1 0 0 0 0 0999 V2000 2.3015 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -3.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -1.5390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3488 -2.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -0.2753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0598 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 6 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 55672 > 21112 > 41112 > 468_GEOGSE_v1a > C12H13N > 171.2383 > defined organic > parent > tested chemical > Rasagiline > 136236-51-6 > single chemical compound > stereochem > (1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine > C#CCN[C@H]2C1=CC=CC=C1CC2 > C#CCN[C@H]2C1=CC=CC=C1CC2 > InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1 > RUOKEQAAGRXIBM-GFCCVEGCBG > 20080429 > microarray > Treatment > GSE1856 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1856 $$$$ 18 21 0 0 0 0 0 0 0 0999 V2000 2.3008 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55673 > 21118 > 41118 > 469_GEOGSE_v1a > C17H10O > 230.2607 > defined organic > parent > tested chemical > sampangine > 116664-93-8 > single chemical compound > 7H-benzo[de]anthracen-7-one > O=C3C2=CC=CC1=CC=CC(C4=C3C=CC=C4)=C12 > O=C3C2=CC=CC1=CC=CC(C4=C3C=CC=C4)=C12 > InChI=1/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H > HUKPVYBUJRAUAG-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE10104;GSE10075;GSE10073 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10104;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10075;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10073 $$$$ 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 > 55674 > 1237 > 21237 > 470_GEOGSE_v1a > C33H40N2O9 > 608.6787 > defined organic > parent > tested chemical > Reserpine > 50-55-5 > single chemical compound > stereochem > methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-bis(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate > 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 > 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 > 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 > QEVHRUUCFGRFIF-MDEJGZGSBW > 20080429 > microarray > Treatment > GSE9798;GSE9788 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9798;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9788 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 6.9074 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0600 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0600 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -5.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -2.6598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6023 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -1.3299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -1.3299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -5.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -4.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -5.3196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55675 > 2345 > 22345 > 471_GEOGSE_v1a > C14H9Cl5 > 354.4863 > defined organic > parent > tested chemical > o,p'-DDT > 789-02-6 > single chemical compound > 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene > C1C=CC=C(C=1C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)Cl > C1C=CC=C(C=1C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)Cl > InChI=1/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H > CVUGPAFCQJIYDT-UHFFFAOYAJ > 20080429 > microarray > Combination_Treatment > GSE9252 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9252 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55676 > 39697 > 472_GEOGSE_v1a > no structure > no structure > Transforming Growth Factor-Beta 1 (TGFbeta-1) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE6653;GSE2015;GSE6727;GSE2705;GSE7144;GSE5178;GSE5151;GSE5150;GSE2770;GSE2558 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6653;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2015;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6727;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2705;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7144;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5178;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5151;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5150;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2558 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 0.8885 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -2.6734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -3.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -0.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -5.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 -6.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -5.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 55677 > 3278 > 23278 > 473_GEOGSE_v1a > C14H19N3S > 261.3858 > defined organic > parent > tested chemical > Methapyrilene > 91-80-5 > single chemical compound > N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine > C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1 > C2C=CSC=2CN(CCN(C)C)C1=CC=CC=N1 > InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3 > HNJJXZKZRAWDPF-UHFFFAOYAC > 20080429 > microarray > Combination_Treatment > GSE5381;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5381;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 3.9896 -2.3044 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -1.1499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 55678 > 5791 > 25791 > 474_GEOGSE_v1a > C7H7NO2 > 137.136 > defined organic > parent > tested chemical > o-nitrotoluene (o-NT) > 88-72-2 > single chemical compound > 1-methyl-2-nitrobenzene > [N+](=O)([O-])c1ccccc1C > [N+](=O)([O-])c1ccccc1C > InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 > PLAZTCDQAHEYBI-UHFFFAOYAA > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE4682 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4682 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.3307 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.3053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 55679 > 4642 > 24642 > 475_GEOGSE_v1a > C2H2BrClO2 > 173.3931 > defined organic > parent > tested chemical > bromochloracetic acid (BCA) > 5589-96-8 > single chemical compound > bromo(chloro)acetic acid > O=C(C(Cl)Br)O > O=C(C(Cl)Br)O > InChI=1/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H > GEHJBWKLJVFKPS-JSWHHWTPCE > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE4682 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4682 $$$$ 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 > 55680 > 290 > 20290 > 476_GEOGSE_v1a > C14H14ClN3O2S > 323.7979 > defined organic > parent > tested chemical > Wyeth-14,643 [4-chloro-6(2,3-xylidino)-2-pyrimidinylthio]acetic acid > 50892-23-4 > single chemical compound > ({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}thio)acetic acid > ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C > ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C > 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 > SZRPDCCEHVWOJX-YSFRZULJCA > 20080429 > microarray > Treatment > GSE95;GSE9533 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533 $$$$ 12 11 0 0 1 0 0 0 0 0999 V2000 1.3263 -2.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0015 -3.4403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3263 -4.5978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0015 -5.7392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3263 -6.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -3.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -5.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -8.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 12 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 1 0 0 0 3 4 1 0 0 0 0 3 8 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 55681 > 3235 > 23235 > 477_GEOGSE_v1a > C6H14O6 > 182.1718 > defined organic > parent > tested chemical > D-Mannitol > 69-65-8 > single chemical compound > stereochem > D-mannitol > O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO > O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO > InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 > FBPFZTCFMRRESA-KVTDHHQDBH > 20080429 > microarray > Treatment > GSE95 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE95 $$$$ 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 > 55682 > 20619 > 40619 > 478_GEOGSE_v1a > C24H28O2 > 348.4779 > defined organic > parent > tested chemical > bexarotene > 153559-49-0 > single chemical compound > 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid > OC(C3=CC=C(C=C3)C(C2=CC1=C(C=C2C)C(C)(C)CCC(C)1C)=C)=O > OC(C3=CC=C(C=C3)C(C2=CC1=C(C=C2C)C(C)(C)CCC(C)1C)=C)=O > 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 > NAVMQTYZDKMPEU-LNNLXFCOCR > 20080429 > microarray > Treatment > GSE6914;GSE3952 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6914;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952 $$$$ 9 10 0 0 0 0 0 0 0 0999 V2000 0.7831 -0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -2.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 55683 > 141 > 20141 > 479_GEOGSE_v1a > C8H6O > 118.1326 > defined organic > parent > tested chemical > 2,3-Benzofuran > 271-89-6 > single chemical compound > 1-benzofuran > C1=COC2=C1C=CC=C2 > C1=COC2=C1C=CC=C2 > InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H > IANQTJSKSUMEQM-UHFFFAOYAU > 20080429 > microarray > Reference > GSE5128;GSE5127;GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 2.4267 3.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 3.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 1.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 3.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 3.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 3.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 3.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4848 3.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 6.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 1 2 0 0 0 0 14 1 1 0 0 0 0 3 2 2 0 0 0 0 11 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 M END > 55684 > 917 > 20917 > 480_GEOGSE_v1a > C12H16Cl2N2 > 259.1748 > defined organic > complex 2HCl > tested chemical > N-(1-naphthyl)ethylenediamine Dihydrochliride > 1465-25-4 > single chemical compound > parent [551-09-7] > N-naphthalen-1-ylethane-1,2-diamine dihydrochloride > NCCNC1=C2C(C=CC=C2)=CC=C1.Cl.Cl > NCCNC1=C2C(C=CC=C2)=CC=C1 > InChI=1/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H > MZNYWPRCVDMOJG-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE5128;GSE5127;GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 1.9924 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -2.3035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 55685 > 1105 > 21105 > 481_GEOGSE_v1a > C6Cl5NO2 > 295.3347 > defined organic > parent > tested chemical > Pentachloronitrobenzene > 82-68-8 > single chemical compound > 1,2,3,4,5-pentachloro-6-nitrobenzene > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 > LKPLKUMXSAEKID-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE5128;GSE5127;GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 5.7579 -1.9922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -4.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 55686 > 916 > 20916 > 482_GEOGSE_v1a > C10H10N2 > 158.1998 > defined organic > parent > tested chemical > 1,5-Naphthalenediamine > 2243-62-1 > single chemical compound > naphthalene-1,5-diamine > NC1=C2C(=CC=C1)C(=CC=C2)N > NC1=C2C(=CC=C1)C(=CC=C2)N > InChI=1/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 > KQSABULTKYLFEV-UHFFFAOYAR > 20080429 > microarray > Treatment > GSE5128;GSE5127;GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5128;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5127;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 3.4505 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -5.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -4.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -5.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 11 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 55687 > 20935 > 40935 > 483_GEOGSE_v1a > C12H10O4 > 218.2054 > defined organic > parent > tested chemical > 2,3-Dimethoxy-1,4-naphthoquinone (DMNQ) > 6956-96-3 > single chemical compound > 2,3-dimethoxynaphthalene-1,4-dione > O=C1C(OC)=C(OC)C(C2=C1C=CC=C2)=O > O=C1C(OC)=C(OC)C(C2=C1C=CC=C2)=O > InChI=1/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3 > ZEGDFCCYTFPECB-UHFFFAOYAQ > 20080429 > microarray > Treatment > GSE6907 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907 $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55688 > 1124 > 21124 > 484_GEOGSE_v1a > C6H6O > 94.1112 > defined organic > parent > tested chemical > Phenol > 108-95-2 > single chemical compound > phenol > OC1=CC=CC=C1 > OC1=CC=CC=C1 > InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H > ISWSIDIOOBJBQZ-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE6907 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907 $$$$ 9 2 0 0 0 0 0 0 0 0999 V2000 3.0636 -1.4338 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -2.0965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -2.0965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -3.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -3.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > 55689 > 21170 > 41170 > 485_GEOGSE_v1a > H12Cl2NiO6 > 237.6911 > inorganic > tested chemical > Nickel chloride hexahydrate > 7791-20-0 > single chemical compound > dichloronickel hexahydrate > Cl[Ni]Cl.O.O.O.O.O.O > InChI=1/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Ni.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;; > LAIZPRYFQUWUBN-GPHKFXFTCI > 20080429 > microarray > Treatment > GSE6907;GSE4852;GSE8865 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4852;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865 $$$$ 27 24 0 0 0 0 0 0 0 0999 V2000 10.3722 4.0839 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 3.6581 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 7.9775 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 5.4975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2919 4.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 3.3515 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 4.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 2.5170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4525 1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 2.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 1.1885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9780 5.4970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3746 5.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 4.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 4.1690 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5912 3.3685 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 1.2055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7152 2.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2724 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9971 6.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 6.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4949 1.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 1.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 7.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 3 2 0 0 0 0 11 4 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 14 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 24 7 2 0 0 0 0 9 8 1 0 0 0 0 12 8 1 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 13 12 1 0 0 0 0 20 13 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 23 15 2 0 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 21 18 1 0 0 0 0 20 19 1 0 0 0 0 22 20 1 0 0 0 0 22 21 1 0 0 0 0 M END > 55690 > 96 > 39240 > 486_GEOGSE_v1a > C8H10K2O15Sb2 > 667.8726 > organometallic > tested chemical > Antimony potassium tartrate trihydrate > 28300-74-5 > single chemical compound > 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 > O=C3C2C(O[Sb]1OC(C(O[Sb](O3)O2)C([O-])=O)C(O1)=O)C([O-])=O.[K+].[K+].O.O.O > 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;;; > WBTCZEPSIIFINA-DYFLWLNICK > 20080429 > microarray > Treatment > GSE6907 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 0.8894 0.0000 0.0000 Hg 0 2 0 0 0 0 0 0 0 0 0 0 1.9087 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0477 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55691 > 811 > 20811 > 487_GEOGSE_v1a > Cl2Hg > 271.496 > inorganic > tested chemical > Mercuric chloride > 7487-94-7 > single chemical compound > mercury(2+) dichloride > [Hg+2].[Cl-].[Cl-] > InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2/f2Cl.Hg/h2*1h;/q2*-1;m > LWJROJCJINYWOX-ZZJRNXLTCY > 20080429 > microarray > Treatment > GSE6907;GSE2183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6907;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55692 > 41088 > 488_GEOGSE_v1a > no structure > no structure > P. nigrum ethyl acetate extract > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3035 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3035 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55693 > 34873 > 489_GEOGSE_v1a > no structure > no structure > Pyrethrin > 8003-34-7 > mixture or formulation > mixture of six components pyrethrin I [121-21-1]; pyrethrin II [121-29-9]; cinerin I [25402-06-6]; cinerin II [121-20-0]; jasmolin I [4466-14-2]; jasmolin II [1172-63-0] > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3035 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3035 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55694 > 40483 > 490_GEOGSE_v1a > no structure > no structure > Follicle-Stimulating Hormone (FSH) > 9002-68-0 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE509 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE509 $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 1.9875 -0.0266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -2.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 M END > 55695 > 20635 > 40635 > 491_GEOGSE_v1a > C10H8N2 > 156.1839 > defined organic > parent > tested chemical > dipyridyl (DP) > 366-18-7 > single chemical compound > 2,2'-bipyridine > C1(C2=CC=CC=N2)=CC=CC=N1 > C1(C2=CC=CC=N2)=CC=CC=N1 > InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H > ROFVEXUMMXZLPA-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE3296;GSE4897;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3296;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4897;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 7 4 0 0 0 0 0 0 0 0999 V2000 1.4407 -4.6626 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3475 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.3288 -2.4012 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -3.7347 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3288 -1.0724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > 55696 > 12076 > 32076 > 492_GEOGSE_v1a > Na2O4Se > 188.9371 > inorganic > tested chemical > Sodium selenate > 13410-01-0 > single chemical compound > disodium selenate > O=[Se]([O-])([O-])=O.[Na+].[Na+] > InChI=1/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4Se/q2m;-2 > MHQOTKLEMKRJIR-CWDITHHTCS > 20080429 > microarray > Treatment > GSE9311 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9311 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 8.6485 -4.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 -3.4650 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6506 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -2.3892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -2.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -4.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9759 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9738 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6445 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9738 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6465 -3.4650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9718 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6445 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9718 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9759 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 14 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 14 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 16 24 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 22 23 1 0 0 0 0 M END > 55697 > 1080 > 21080 > 493_GEOGSE_v1a > C17H19N3O3S > 345.4161 > defined organic > parent > tested chemical > omeprazole > 73590-58-6 > single chemical compound > 2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(methyloxy)-1H-benzimidazole > O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C > O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C > InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h19H > SUBDBMMJDZJVOS-LILDFLRNCA > 20080429 > microarray > Treatment > GSE3240;GSE8858;GSE1808 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1808 $$$$ 33 35 0 0 1 0 0 0 0 0999 V2000 9.5442 -3.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3499 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3499 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5442 -1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 -2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -3.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -1.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5442 -5.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3615 -5.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4734 -4.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -6.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1323 -6.9805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9908 -8.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9148 -8.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 -6.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -6.8570 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.9858 -7.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -6.3731 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.0193 -5.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -4.1904 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -2.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -7.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -5.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -5.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -8.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -3.7271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 -2.9755 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 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 32 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 2 0 0 0 0 20 31 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 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 32 33 1 0 0 0 0 M END > 55698 > 17146 > 37146 > 494_GEOGSE_v1a > C11H18N5O13P3S > 553.2726 > defined organic > parent > tested chemical > 2-Methyl-thio-ATP (2mA) > 43170-89-4 > single chemical compound > stereochem > 2-(methylthio)adenosine 5'-(tetrahydrogen triphosphate) > NC1=NC(SC)=NC2=C1N=CN2[C@@H]3O[C@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H](O)[C@H]3O > NC1=NC(SC)=NC2=C1N=CN2[C@@H]3O[C@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@@H](O)[C@H]3O > InChI=1/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1/f/h19-20,22,24H,12H2 > XNOBOKJVOTYSJV-LASLXNABDZ > 20080429 > microarray > Treatment > GSE4962;GSE370 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4962;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE370 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 1.9928 -4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -3.4548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9876 -4.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -2.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3120 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 55699 > 3175 > 23175 > 495_GEOGSE_v1a > C11H17NO3 > 211.2576 > defined organic > parent > tested chemical > Isoproterenol (Iso) > 7683-59-2 > single chemical compound > 4-{1-hydroxy-2-[(1-methylethyl)amino]ethyl}benzene-1,2-diol > C1=C(O)C(O)=CC(C(O)CNC(C)C)=C1 > C1=C(O)C(O)=CC(C(O)CNC(C)C)=C1 > InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 > JWZZKOKVBUJMES-UHFFFAOYAN > 20080429 > microarray > Treatment > GSE4964;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 25 0 0 1 0 0 0 0 0999 V2000 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 0 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 2 0 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 > 55700 > 2947 > 22947 > 496_GEOGSE_v1a > C20H32O5 > 352.4651 > defined organic > parent > tested chemical > Prostaglandin E2 (PGE2) > 363-24-6 > single chemical compound > stereochem > (5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid > O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > O[C@@H]1CC(=O)[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/f/h24H > XEYBRNLFEZDVAW-BYBMZJNJDB > 20080429 > microarray > Treatment > GSE4964;GSE395 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE395 $$$$ 25 28 0 0 0 0 0 0 0 0999 V2000 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 > 55701 > 2408 > 22408 > 497_GEOGSE_v1a > C19H14O5S > 354.3765 > defined organic > parent > tested chemical > phenol red > 143-74-8 > single chemical compound > 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol > S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O > S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O > 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 > BELBBZDIHDAJOR-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE7947 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7947 $$$$ 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 > 55702 > 17653 > 37653 > 498_GEOGSE_v1a > C22H24N2O8 > 444.4346 > defined organic > parent > tested chemical > Doxycycline (DOX) (DOXY) > 564-25-0 > single chemical compound > stereochem; tautomers > (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 > O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O > O=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 > 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 > JBIWCJUYHHGXTC-RFTRKGKODR > 20080429 > microarray > Treatment > GSE7662;GSE8858;GSE7678;GSE2699;GSE5267;GSE10431;GSE7159;GSE12394 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7662;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7678;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5267;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10431;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12394 $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 6.9063 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -1.9990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7567 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 -1.9303 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > 55703 > 20948 > 40948 > 499_GEOGSE_v1a > C10H11NaO2 > 186.1829 > defined organic > salt Na > tested chemical > Sodium 4-phenylbutyrate > 1716-12-7 > single chemical compound > parent [1821-12-1] > sodium 4-phenylbutanoate > O=C(CCCC1=CC=CC=C1)[O-].[Na+] > O=C(CCCC1=CC=CC=C1)O > InChI=1/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1/fC10H11O2.Na/q-1;m > VPZRWNZGLKXFOE-CFCBKFNFCJ > 20080429 > microarray > Treatment > GSE620 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE620 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 1.4000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.8000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55704 > 20180 > 40180 > 500_GEOGSE_v1a > Cl2Co > 129.8392 > inorganic > tested chemical > cobalt chloride > 7646-79-9 > single chemical compound > cobalt(2+) dichloride > [Co+2].[Cl-].[Cl-] > InChI=1/2ClH.Co/h2*1H;/q;;+2/p-2/f2Cl.Co/h2*1h;/q2*-1;m > GVPFVAHMJGGAJG-ARVHXSLACZ > 20080429 > microarray > Treatment > GSE5892 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5892 $$$$ 7 4 0 0 0 0 0 0 0 0999 V2000 2.6600 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3320 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9880 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3320 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6600 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 55705 > 1420 > 21420 > 501_GEOGSE_v1a > Na2O4W > 293.8171 > inorganic > tested chemical > Sodium Tungstate > 13472-45-2 > single chemical compound > disodium dioxido(dioxo)tungsten > O=[W](=O)([O-])[O-].[Na+].[Na+] > InChI=1/2Na.4O.W/q2*+1;;;2*-1;/r2Na.O4W/c;;1-5(2,3)4/q2*+1;-2 > XMVONEAAOPAGAO-SERXSUTLAX > 20080429 > microarray > Treatment > GSE2470 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2470 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 5.9822 -1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.1546 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6561 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > 55706 > 1834 > 21834 > 502_GEOGSE_v1a > C6H5NO3 > 139.1088 > defined organic > parent > tested chemical > p-Nitrophenol > 100-02-7 > single chemical compound > 4-nitrophenol > OC1=CC=C([N+](=O)[O-])C=C1 > OC1=CC=C([N+](=O)[O-])C=C1 > InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H > BTJIUGUIPKRLHP-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE9262;GSE9190 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9190 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 4.6545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.3040 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4536 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 55707 > 5765 > 25765 > 503_GEOGSE_v1a > C6H5NO3 > 139.1088 > defined organic > parent > tested chemical > m-Nitrophenol > 554-84-7 > single chemical compound > 3-nitrophenol > OC1=CC=CC(=C1)[N+]([O-])=O > OC1=CC=CC(=C1)[N+]([O-])=O > InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H > RTZZCYNQPHTPPL-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9262;GSE9228 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9228 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 2.6582 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -2.3044 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6553 -1.1499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 55708 > 1790 > 21790 > 504_GEOGSE_v1a > C6H5NO3 > 139.1088 > defined organic > parent > tested chemical > o-Nitrophenol > 88-75-5 > single chemical compound > 2-nitrophenol > OC1=C([N+]([O-])=O)C=CC=C1 > OC1=C([N+]([O-])=O)C=CC=C1 > InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H > IQUPABOKLQSFBK-UHFFFAOYAO > 20080429 > microarray > Combination_Treatment > GSE9262;GSE9227 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9262;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9227 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 4.4953 -2.6073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4164 -3.2366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6012 -3.2366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7430 -2.5713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7430 -1.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4953 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -4.5223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6012 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -5.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -3.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7430 -3.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -5.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 21 1 6 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 1 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 1 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 6 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 1 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 6 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 M END > 55709 > 20965 > 40965 > 505_GEOGSE_v1a > C19H28O > 272.425 > defined organic > parent > tested chemical > androstenone ((5alpha)-androst-16-en-3-one) > 18339-16-7 > single chemical compound > stereochem > (5alpha)-androst-16-en-3-one > [H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC=C2 > [H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC=C2 > InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 > HFVMLYAGWXSTQI-QYXZOKGRBP > 20080429 > microarray > Combination_Treatment > GSE7409 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7409 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 6.6332 -4.5371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -2.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -2.9584 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.7594 -4.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.6284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -1.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55710 > 364 > 20364 > 506_GEOGSE_v1a > C7H15Cl2N2O2P > 261.086 > defined organic > parent > tested chemical > cyclophosphamide > 50-18-0 > single chemical compound > N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide > ClCCN(CCCl)[P]1(=O)NCCCO1 > ClCCN(CCCl)[P]1(=O)NCCCO1 > InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H > CMSMOCZEIVJLDB-KZFATGLACB > 20080429 > microarray > Treatment > GSE6304;GSE6861 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6304;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6861 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55711 > 41076 > 507_GEOGSE_v1a > no structure > no structure > neurotensin > 39379-15-2 > macromolecule > 13 residue peptide > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE9638 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9638 $$$$ 28 29 0 0 1 0 0 0 0 0999 V2000 2.3037 -4.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -5.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -6.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55712 > 20980 > 40980 > 508_GEOGSE_v1a > C19H25BN4O4 > 384.2372 > defined organic > parent > tested chemical > bortezomib > 179324-69-7 > single chemical compound > stereochem > N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide > O=C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)B(O)O)=O)C1=NC=CN=C1 > O=C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)B(O)O)=O)C1=NC=CN=C1 > 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 > GXJABQQUPOEUTA-CPVFBZJHDY > 20080429 > microarray > Combination_Treatment > GSE9782;GSE8957;GSE5307;GSE11771;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9782;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8957;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5307;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11771;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55713 > 40915 > 509_GEOGSE_v1a > no structure > no structure > SLx-2119 > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE8686 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686 $$$$ 10 9 0 0 1 0 0 0 0 0999 V2000 3.4611 -1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3043 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -0.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 1 0 0 0 3 10 1 6 0 0 0 6 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > 55714 > 20546 > 40546 > 510_GEOGSE_v1a > C6H12O4 > 148.1571 > defined organic > parent > tested chemical > Mevalonate > 150-97-0 > single chemical compound > stereochem > (3R)-3,5-dihydroxy-3-methylpentanoic acid > O=C(O)C[C@@](O)(C)CCO > O=C(O)C[C@@](O)(C)CCO > InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H > KJTLQQUUPVSXIM-LBIZQRFBDI > 20080429 > microarray > Combination_Treatment > GSE8686 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8686 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6082 -2.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 55715 > 1815 > 21815 > 511_GEOGSE_v1a > C6H5Cl2N > 162.0166 > defined organic > parent > tested chemical > 3,4-dichloroaniline (3,4-DCA) > 95-76-1 > single chemical compound > 3,4-dichloroaniline > NC1=CC(Cl)=C(Cl)C=C1 > NC1=CC(Cl)=C(Cl)C=C1 > InChI=1/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 > SDYWXFYBZPNOFX-UHFFFAOYAY > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE6228 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6228 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 6.9110 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7592 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 -1.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2021 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3539 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3539 -3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5058 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5058 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6576 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6576 -3.3163 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 4 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55716 > 20987 > 40987 > 512_GEOGSE_v1a > C16H14O4 > 270.28 > defined organic > parent > tested chemical > caffeic acid phenethyl ester (CAPE) > 104594-70-9 > single chemical compound > stereochem > benzyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > O=C(OCC2=CC=CC=C2)/C=C/C1=CC(O)=C(O)C=C1 > O=C(OCC2=CC=CC=C2)/C=C/C1=CC(O)=C(O)C=C1 > InChI=1/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/b9-7+ > WWVKQTNONPWVEL-VQHVLOKHBO > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE10465;GSE10413;GSE10429;GSE8102 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10413;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10429;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8102 $$$$ 25 29 0 0 1 0 0 0 0 0999 V2000 3.3325 -2.7055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6773 -2.7055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3325 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1644 -4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0135 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8246 -1.3141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7338 -3.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 -2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 -0.6871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5092 -4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -6.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -6.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -0.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 -2.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -5.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.3497 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 10 1 0 0 0 0 1 21 1 6 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 6 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 1 0 0 0 4 16 1 0 0 0 0 4 6 2 0 0 0 0 5 13 1 0 0 0 0 5 25 1 1 0 0 0 6 18 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 6 0 0 0 7 22 1 1 0 0 0 7 11 1 0 0 0 0 11 9 1 6 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 22 23 1 0 0 0 0 M END > 55717 > 20986 > 40986 > 513_GEOGSE_v1a > C20H28O3 > 316.4345 > defined organic > parent > tested chemical > cafestol > 469-83-0 > single chemical compound > stereochem > (3bS,5aS,7R,8R,10aR,10bS)-7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol > O[C@]2(CO)C[C@@](C[C@H]2CC3)4[C@]3([H])[C@@]1(C)[C@@](CC4)([H])C5=C(OC=C5)CC1 > O[C@]2(CO)C[C@@](C[C@H]2CC3)4[C@]3([H])[C@@]1(C)[C@@](CC4)([H])C5=C(OC=C5)CC1 > InChI=1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13?,15-,17+,18-,19+,20+/m1/s1 > DNJVYWXIDISQRD-GTATUSGQBK > 20080429 > microarray > Treatment > GSE3809 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3809 $$$$ 3 0 0 0 0 0 0 0 0 0999 V2000 0.9333 0.0000 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 1.8665 0.0336 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0075 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55718 > 20449 > 40449 > 514_GEOGSE_v1a > Cl2Cu > 134.452 > inorganic > tested chemical > Copper Chloride (CuCl2) > 7447-39-4 > single chemical compound > copper(2+) dichloride > [Cu+2].[Cl-].[Cl-] > InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m > ORTQZVOHEJQUHG-KPGHBSTOCA > 20080429 > microarray > Treatment > GSE2183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183 $$$$ 19 22 0 0 0 0 0 0 0 0999 V2000 6.9107 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -2.6611 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7576 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0639 -1.9918 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 55719 > 983 > 20983 > 515_GEOGSE_v1a > C16H9NO2 > 247.2482 > defined organic > parent > tested chemical > 1-nitropyrene > 5522-43-0 > single chemical compound > 1-nitropyrene > O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-] > O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-] > InChI=1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H > ALRLPDGCPYIVHP-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE2183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183 $$$$ 17 20 0 0 0 0 0 0 0 0999 V2000 6.9134 -2.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55720 > 20932 > 40932 > 516_GEOGSE_v1a > C16H11N > 217.2652 > defined organic > parent > tested chemical > 1-aminopyrene > 1606-67-3 > single chemical compound > pyren-1-amine > NC1=CC=C4C2=C3C(C=CC=C3C=C4)=CC=C12 > NC1=CC=C4C2=C3C(C=CC=C3C=C4)=CC=C12 > InChI=1/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2 > YZVWKHVRBDQPMQ-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE2183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2183 $$$$ 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 > 55721 > 20625 > 40625 > 517_GEOGSE_v1a > C72H85N19O18S5 > 1664.8868 > defined organic > parent > tested chemical > thiostrepton > 1393-48-2 > single chemical compound > stereochem, tautomers > 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 > 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 > 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 > 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 > NSFFHOGKXHRQEW-PBNNIOEEDB > 20080429 > microarray > Treatment > GSE6096 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6096 $$$$ 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 > 55722 > 3322 > 23322 > 518_GEOGSE_v1a > C29H35NO2 > 429.5937 > defined organic > parent > tested chemical > Mifepristone (RU486) > 84371-65-3 > single chemical compound > stereochem > (11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one > 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 > 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 > 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 > VKHAHZOOUSRJNA-GCNJZUOMBS > 20080429 > microarray > Treatment > GSE6509;GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 5 5 0 0 0 0 0 0 0 0999 V2000 2.0359 -1.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 4 5 2 0 0 0 0 M END > 55723 > 9616 > 29616 > 519_GEOGSE_v1a > C3H4N2 > 68.0773 > defined organic > parent > tested chemical > imidazole > 288-32-4 > single chemical compound > 1H-imidazole > N1=CNC=C1 > N1=CNC=C1 > InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H > RAXXELZNTBOGNW-JLSKMEETCJ > 20080429 > microarray > Treatment > GSE4043 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4043 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 1.1522 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -1.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -1.3274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6089 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -3.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -1.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -5.3187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55724 > 5486 > 25486 > 520_GEOGSE_v1a > C11H18ClNO3 > 247.7185 > defined organic > complex HCl > tested chemical > Isoproterenol hydrochloride > 51-30-9 > single chemical compound > parent [7683-59-2] > 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol hydrochloride > Cl.Oc1ccc(cc1O)C(O)CNC(C)C > Oc1ccc(cc1O)C(O)CNC(C)C > InChI=1/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H > IROWCYIEJAOFOW-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE7999 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7999 $$$$ 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 > 55725 > 5527 > 25527 > 521_GEOGSE_v1a > C24H34O4 > 386.5244 > defined organic > parent > tested chemical > Medroxyprogesterone acetate (MPA) > 71-58-9 > single chemical compound > stereochem > (6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate > 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 > 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 > 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 > PSGAAPLEWMOORI-PEINSRQWBX > 20080429 > microarray > Reference > GSE10392;GSE12446 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10392;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12446 $$$$ 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 > 55726 > 20642 > 40642 > 522_GEOGSE_v1a > C23H24O8 > 428.4319 > defined organic > parent > tested chemical > Wortmannin > 19545-26-7 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > QDLHCMPXEPAAMD-QAIWCSMKBP > 20080429 > microarray > Treatment > GSE7495 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7495 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55727 > 40639 > 523_GEOGSE_v1a > no structure > no structure > Vascular Endothelial Growth Factor (VEGF) > 127464-60-2 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Reference > GSE3355 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3355 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55728 > 40415 > 524_GEOGSE_v1a > no structure > no structure > Angiopoietin-1 (Ang-1) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3355 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3355 $$$$ 19 20 0 0 1 0 0 0 0 0999 V2000 2.0306 -2.0038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0306 -0.6709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7961 -0.2863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 -2.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -2.4153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1846 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1846 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -4.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -3.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -2.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7915 -2.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -4.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 6 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 1 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 8 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55729 > 20966 > 40966 > 525_GEOGSE_v1a > C14H19NO4 > 265.305 > defined organic > parent > tested chemical > Anisomycin > 22862-76-6 > single chemical compound > stereochem > (2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate > O=C(C)O[C@H]1[C@@H](CC2=CC=C(OC)C=C2)NC[C@@H]1O > O=C(C)O[C@H]1[C@@H](CC2=CC=C(OC)C=C2)NC[C@@H]1O > InChI=1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 > YKJYKKNCCRKFSL-RDBSUJKOBB > 20080429 > microarray > Treatment > GSE8229 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8229 $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 3.4545 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -1.9996 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3052 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 -1.1293 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 55730 > 17672 > 37672 > 526_GEOGSE_v1a > C4H7NaO2 > 110.0869 > defined organic > salt Na > tested chemical > sodium butyrate > 156-54-7 > single chemical compound > parent [107-92-6 ] > sodium butyrate > O=C(CCC)[O-].[Na+] > O=C(CCC)O > InChI=1/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1/fC4H7O2.Na/q-1;m > MFBOGIVSZKQAPD-LEABBCRSCN > 20080429 > microarray > Treatment > GSE4410;GSE3970 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3970 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55731 > 40826 > 527_GEOGSE_v1a > no structure > no structure > calcineurin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3456 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3456 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 M END > 55732 > 4384 > 35012 > 528_GEOGSE_v1a > Zn > 65.409 > inorganic > general form of chemical > Zinc > 7440-66-6 > unspecified or multiple forms > zinc > [Zn] > InChI=1/Zn > HCHKCACWOHOZIP-UHFFFAOYAS > 20080429 > microarray > Reference > GSE2969;GSE5590;GSE7668 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2969;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5590;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 3.4522 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -5.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -5.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2163 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2163 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -3.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9148 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9148 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -7.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 -3.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55733 > 20587 > 40587 > 529_GEOGSE_v1a > C14H12O4 > 244.2427 > defined organic > parent > tested chemical > piceatannol > 10083-24-6 > single chemical compound > stereochem > 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol > OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1O > OC1=CC(/C=C/C2=CC(O)=CC(O)=C2)=CC=C1O > InChI=1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ > CDRPUGZCRXZLFL-OWOJBTEDBC > 20080429 > microarray > Treatment > GSE4176 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4176 $$$$ 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 > 55734 > 20419 > 40419 > 530_GEOGSE_v1a > C45H69N5O8S > 840.1231 > defined organic > parent > tested chemical > Apratoxin A > 350791-64-9 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > KXUJXPZXILTXDA-NYMDOLOBDS > 20080429 > microarray > Treatment > GSE2742 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2742 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 0.4898 -2.3048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -1.8150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4571 -1.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -3.1460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -1.1524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -3.1460 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 55735 > 752 > 20752 > 531_GEOGSE_v1a > C3H2ClF5O > 184.4924 > defined organic > parent > tested chemical > isoflurane > 26675-46-7 > single chemical compound > 1-chloro-2,2,2-trifluoroethyl difluoromethyl ether > FC(C(OC(F)F)Cl)(F)F > FC(C(OC(F)F)Cl)(F)F > InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H > PIWKPBJCKXDKJR-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE1616;GSE752;GSE6433;GSE358;GSE359 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1616;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE752;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6433;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE358;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE359 $$$$ 21 21 0 0 1 0 0 0 0 0999 V2000 2.2965 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -4.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -5.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -0.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9079 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2228 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 14 15 1 1 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 55736 > 21035 > 41035 > 532_GEOGSE_v1a > C17H26O4 > 294.3859 > defined organic > parent > tested chemical > Gingerol > 23513-14-6 > single chemical compound > stereochem > (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one > O=C(C[C@H](CCCCC)O)CCC1=CC=C(O)C(OC)=C1 > O=C(C[C@H](CCCCC)O)CCC1=CC=C(O)C(OC)=C1 > InChI=1/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 > NLDDIKRKFXEWBK-AWEZNQCLBF > 20080429 > microarray > Treatment > GSE9359 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9359 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55737 > 40855 > 533_GEOGSE_v1a > no structure > no structure > Glial derived neurotrophic factor (GDNF) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE11133 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11133 $$$$ 8 7 0 0 0 0 0 0 0 0999 V2000 1.1583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1583 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -1.9939 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 4.6045 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > 55738 > 21014 > 41014 > 534_GEOGSE_v1a > C5H10O2S > 134.1967 > defined organic > parent > tested chemical > dimethyl sulfoniopropionate (DMSP) > 7314-30-9 > single chemical compound > 3-(dimethylsulfonio)propanoate > [O-]C(CC[S+](C)C)=O > [O-]C(CC[S+](C)C)=O > InChI=1/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 > DFPOZTRSOAQFIK-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE5480 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5480 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55739 > 40828 > 535_GEOGSE_v1a > no structure > no structure > candoxin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1682 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1682 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 3.4597 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 -3.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -1.3355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2903 -5.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 10 12 1 0 0 0 0 M END > 55740 > 3378 > 23378 > 536_GEOGSE_v1a > C8H11NO3 > 169.1778 > defined organic > parent > tested chemical > Norepinephrine > 51-41-2 > single chemical compound > stereochem > 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol > Oc1ccc(cc1O)[C@@H](O)CN > Oc1ccc(cc1O)[C@@H](O)CN > InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 > SFLSHLFXELFNJZ-QMMMGPOBBL > 20080429 > microarray > Treatment > GSE8494 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8494 $$$$ 15 17 0 0 0 0 0 0 0 0999 V2000 4.5983 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 -0.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 -2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -4.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -4.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 55741 > 21012 > 41012 > 537_GEOGSE_v1a > C12H9NO2 > 199.2054 > defined organic > parent > tested chemical > dictamnine > 484-29-7 > single chemical compound > 4-methoxyfuro[2,3-b]quinoline > COC1=C3C(OC=C3)=NC2=C1C=CC=C2 > COC1=C3C(OC=C3)=NC2=C1C=CC=C2 > InChI=1/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 > WIONIXOBNMDJFJ-UHFFFAOYAN > 20080429 > microarray > Treatment > GSE9817 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9817 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 5.9892 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -2.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 55742 > 6997 > 26997 > 538_GEOGSE_v1a > C8H8O2 > 136.1479 > defined organic > parent > tested chemical > p-anisaldehyde > 123-11-5 > single chemical compound > 4-methoxybenzaldehyde > O=CC1=CC=C(OC)C=C1 > O=CC1=CC=C(OC)C=C1 > InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 > ZRSNZINYAWTAHE-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE9409 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9409 $$$$ 26 29 0 0 0 0 0 0 0 0999 V2000 11.4197 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0904 -1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -1.1480 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -4.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0904 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4197 -3.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0843 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -5.9334 0.0000 Cl 0 5 0 0 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 23 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 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 9 10 2 0 0 0 0 9 17 1 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 12 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 55743 > 4602 > 24602 > 539_GEOGSE_v1a > C20H18ClNO4 > 371.8142 > defined organic > complex HCl > tested chemical > berberine chloride > 633-65-8 > single chemical compound > ammonium > Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride > [Cl-].COc2ccc1cc3c4cc5OCOc5cc4CC[n+]3cc1c2OC > COc2ccc1cc3c4cc5OCOc5cc4CC[n+]3cc1c2OC > InChI=1/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1/fC20H18NO4.Cl/h;1h/qm;-1 > VKJGBAJNNALVAV-ZSLBRWKACW > 20080429 > microarray > Treatment > GSE7944 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7944 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 6.9143 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -2.6624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > 55744 > 617 > 20617 > 540_GEOGSE_v1a > C10H12O2 > 164.2011 > defined organic > parent > tested chemical > eugenol > 97-53-0 > single chemical compound > 4-allyl-2-methoxyphenol > OC1=C(C=C(C=C1)CC=C)OC > OC1=C(C=C(C=C1)CC=C)OC > InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 > RRAFCDWBNXTKKO-UHFFFAOYAJ > 20080429 > microarray > Treatment > GSE8735 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8735 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 5.7594 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -5.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -5.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 55745 > 6000 > 26000 > 541_GEOGSE_v1a > C15H8O6 > 284.2204 > defined organic > parent > tested chemical > Rhein > 478-43-3 > single chemical compound > 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid > O=C1c2c(O)cccc2C(=O)c3cc(cc(O)c13)C(=O)O > O=C1c2c(O)cccc2C(=O)c3cc(cc(O)c13)C(=O)O > InChI=1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/f/h20H > FCDLCPWAQCPTKC-UYBDAZJACH > 20080429 > microarray > Treatment > GSE8135 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8135 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 M END > 55746 > 3940 > 23940 > 542_GEOGSE_v1a > Cd > 112.411 > inorganic > general form of chemical > Cadmium > 7440-43-9 > unspecified or multiple forms > cadmium > Cd > InChI=1/Cd > BDOSMKKIYDKNTQ-UHFFFAOYAU > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE4853;GSE7668 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668 $$$$ 26 27 0 0 0 0 0 0 0 0999 V2000 4.4657 -2.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -3.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -4.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 -3.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -4.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -3.7548 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3442 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -3.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -0.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -2.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -6.4209 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -0.9776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1088 -2.3106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -3.6437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 3 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 55747 > 14609 > 34609 > 543_GEOGSE_v1a > C12H4Cl2F6N4OS > 437.1478 > defined organic > parent > tested chemical > Fipronil > 120068-37-3 > single chemical compound > 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > NC(N(N=C2C#N)C1=C(Cl)C=C(C(F)(F)F)C=C1Cl)=C2S(C(F)(F)F)=O > InChI=1/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 > ZOCSXAVNDGMNBV-UHFFFAOYAP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE4853 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 2.1334 0.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.4740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 2.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 0.8707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4899 2.3177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3553 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 1.7358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4779 3.2680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1652 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 4.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 0.1067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6974 2.9965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.6885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 3.9372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 5.5081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 5.3627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 8 2 2 0 0 0 0 5 3 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 9 5 1 0 0 0 0 7 6 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 9 13 1 0 0 0 0 16 9 1 0 0 0 0 12 10 1 0 0 0 0 10 13 1 0 0 0 0 17 10 1 0 0 0 0 12 11 2 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 18 13 1 0 0 0 0 19 13 1 0 0 0 0 M END > 55748 > 560 > 20560 > 544_GEOGSE_v1a > C9H6Cl6O3S > 406.9251 > defined organic > parent > representative isomer in mixture > Endosulfan > 115-29-7 > single chemical compound > mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9]; structure shown without stereochem > 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide > O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1 > O=S1OCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CO1 > InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 > RDYMFSUJUZBWLH-UHFFFAOYAH > 20080429 > microarray > Reference > GSE4853 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4853 $$$$ 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 > 55749 > 1248 > 21248 > 545_GEOGSE_v1a > C23H22O6 > 394.4172 > defined organic > parent > tested chemical > Rotenone > 83-79-4 > single chemical compound > stereochem > (2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one > 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 > 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 > 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 > JUVIOZPCNVVQFO-HBGVWJBIBF > 20080429 > microarray > Treatment > GSE4773 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4773 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55750 > 40859 > 546_GEOGSE_v1a > no structure > no structure > Growth Hormone (GH) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2120 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2120 $$$$ 8 7 0 0 0 0 0 0 0 0999 V2000 2.3037 -1.9993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4412 -1.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1490 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -1.3271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 55751 > 21016 > 41016 > 547_GEOGSE_v1a > C4H10O2S2 > 154.251 > defined organic > parent > tested chemical > dithiothreitol > 3483-12-3 > single chemical compound > 1,4-disulfanylbutane-2,3-diol > OC(CS)C(O)CS > OC(CS)C(O)CS > InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2 > VHJLVAABSRFDPM-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE1119 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1119 $$$$ 13 4 0 0 0 0 0 0 0 0999 V2000 1.4556 -2.9893 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 5.4413 -2.9893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 -2.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -4.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -1.6636 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1156 -2.9893 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8491 -0.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -5.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 -5.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4601 -4.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6645 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > 55752 > 20344 > 40344 > 548_GEOGSE_v1a > H14FeO11S > 278.0146 > inorganic > tested chemical > FeSO4.7H2O > 7782-63-0 > single chemical compound > iron(2+) sulfate heptahydrate > O=S([O-])([O-])=O.[Fe+2].O.O.O.O.O.O.O > InChI=1/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fFe.O4S.7H2O/qm;-2;;;;;;; > SURQXAFEQWPFPV-NQAWNGLPCO > 20080429 > microarray > Treatment > GSE4925;GSE4925;GSE4890;GSE4894;GSE4898;GSE4898 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4890;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4894;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898 $$$$ 11 4 0 0 0 0 0 0 0 0999 V2000 2.1978 -1.7973 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 5.8849 -1.6946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -1.6946 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8849 -3.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -0.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -1.6946 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9962 -0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -6.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2703 -2.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > 55753 > 11066 > 31066 > 549_GEOGSE_v1a > H10CuO9S > 249.685 > inorganic > tested chemical > CuSO4.5H2O > 7758-99-8 > single chemical compound > copper(2+) sulfate pentahydrate > [O-]S(=O)([O-])=O.[Cu+2].O.O.O.O.O > InChI=1/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2/fCu.O4S.5H2O/qm;-2;;;;; > JZCCFEFSEZPSOG-QLBZKNHHCL > 20080429 > microarray > Treatment > GSE4925;GSE4891;GSE4898;GSE4900 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4891;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4900 $$$$ 7 4 0 0 0 0 0 0 0 0999 V2000 2.6600 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9880 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6600 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 55754 > 795 > 20795 > 550_GEOGSE_v1a > H2MnO5S > 169.0159 > inorganic > tested chemical > Manganese sulfate monohydrate MnSO4.H2O > 10034-96-5 > single chemical compound > manganese(2+) sulfate hydrate > O=S(=O)([O-])[O-].O.[Mn+2] > InChI=1/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2/fMn.O4S.H2O/qm;-2; > ISPYRSDWRDQNSW-IEKMLBAECT > 20080429 > microarray > Treatment > GSE4925;GSE4892;GSE4898;GSE4899 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4892;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4899 $$$$ 13 4 0 0 0 0 0 0 0 0999 V2000 0.1223 -2.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -2.1097 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 6.1761 -2.1097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -0.7746 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8512 -2.1097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1223 -5.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1916 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1916 -2.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1916 -4.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -5.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > 55755 > 20175 > 40175 > 551_GEOGSE_v1a > H14O11SZn > 287.5786 > inorganic > tested chemical > ZnSO4.7H2O > 7446-20-0 > single chemical compound > zinc sulfate heptahydrate > O=S([O-])([O-])=O.O.[Zn+2].O.O.O.O.O.O > InChI=1/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2/fO4S.7H2O.Zn/q-2;;;;;;;;m > RZLVQBNCHSJZPX-LRJLLCKSCF > 20080429 > microarray > Vehicle > GSE4925;GSE4898;GSE4893 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4893 $$$$ 12 4 0 0 0 0 0 0 0 0999 V2000 2.7951 1.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 2.9464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 4.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.9464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1951 2.9464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 3.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 4.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 0.0000 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 M END > 55756 > 928 > 20928 > 552_GEOGSE_v1a > H12NiO10S > 262.8477 > inorganic > tested chemical > Nickel (II) chloride hexahydrate (NiSO4.6H2O) > 10101-97-0 > single chemical compound > nickel(2+) sulfate hexahydrate > O=S([O-])([O-])=O.O.O.O.O.O.O.[Ni+2] > InChI=1/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2/fNi.O4S.6H2O/qm;-2;;;;;; > RRIWRJBSCGCBID-WWJARHFFCL > 20080429 > microarray > Treatment > GSE4925;GSE4895;GSE4898 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4895;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898 $$$$ 13 4 0 0 0 0 0 0 0 0999 V2000 4.5939 -3.9656 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 3.4140 -3.9516 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4140 -2.6321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -2.6321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4140 -1.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -2.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -1.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -4.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -5.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -4.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 M END > 55757 > 340 > 20340 > 553_GEOGSE_v1a > H14CoO11S > 281.1028 > inorganic > tested chemical > CoSO4.7H2O > 10026-24-1 > single chemical compound > cobalt(2+) sulfate heptahydrate > O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O > InChI=1/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fCo.O4S.7H2O/qm;-2;;;;;;; > MEYVLGVRTYSQHI-CMHJSXECCQ > 20080429 > microarray > Treatment > GSE4925;GSE4896;GSE4898 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4925;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4896;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4898 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4910 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 4.3400 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6700 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0000 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 M END > 55758 > 11042 > 31042 > 554_GEOGSE_v1a > CoO4S > 154.9958 > inorganic > tested chemical > CoSO4 > 10124-43-3 > single chemical compound > cobalt(2+) sulfate > [O-]S(=O)([O-])=O.[Co+2] > InChI=1/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCo.O4S/qm;-2 > KTVIXTQDYHMGHF-SYCXODPLCX > 20080429 > microarray > Treatment > GSE7612 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7612 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.8182 -2.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.1549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 M END > 55759 > 5309 > 25309 > 555_GEOGSE_v1a > C3H8O3S > 124.1588 > defined organic > parent > tested chemical > ethyl methanesulfonate (EMS) > 62-50-0 > single chemical compound > ethyl methanesulfonate > O(CC)S(C)(=O)=O > O(CC)S(C)(=O)=O > InChI=1/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3 > PLUBXMRUUVWRLT-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7609 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7609 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 4.2973 -0.7563 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 1.3321 -1.3279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3279 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -2.6600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 M END > 55760 > 20315 > 40315 > 556_GEOGSE_v1a > O4SZn > 161.4716 > inorganic > tested chemical > ZnSO4 > 7733-02-0 > single chemical compound > zinc sulfate > O=S([O-])([O-])=O.[Zn+2] > InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m > NWONKYPBYAMBJT-FXHKHQCPCZ > 20080429 > microarray > Treatment > GSE7611;GSE2111;GSE3755;GSE3716;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7611;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3716;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -1.9956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -3.3260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -0.6652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1796 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 55761 > 5371 > 25371 > 557_GEOGSE_v1a > C2HBrClF3 > 197.3815 > defined organic > parent > tested chemical > Halothane > 151-67-7 > single chemical compound > 2-bromo-2-chloro-1,1,1-trifluoroethane > FC(F)(F)C(Cl)Br > FC(F)(F)C(Cl)Br > InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H > BCQZXOMGPXTTIC-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE357;GSE752;GSE6433 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE357;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE752;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6433 $$$$ 14 14 0 0 1 0 0 0 0 0999 V2000 3.4705 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -4.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8091 -3.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.3296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6091 -1.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -4.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3296 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 -5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 6 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 1 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 55762 > 17197 > 37197 > 558_GEOGSE_v1a > C9H15NO3S > 217.2853 > defined organic > parent > tested chemical > Captopril > 62571-86-2 > single chemical compound > stereochem > 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline > O=C([C@H](C)CS)N(CCC1)[C@@H]1[C@@](O)=O > O=C([C@H](C)CS)N(CCC1)[C@@H]1[C@@](O)=O > InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/f/h12H > FAKRSMQSSFJEIM-ABFVFRESDF > 20080429 > microarray > Treatment > GSE4963 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4963 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 6.8791 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -1.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1932 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1932 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4947 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -5.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4947 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0551 -3.9833 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -3.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6454 -3.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 7 17 1 0 0 0 0 7 13 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55763 > 20939 > 40939 > 559_GEOGSE_v1a > C15H12I2O4 > 510.0623 > defined organic > parent > tested chemical > 3,5-diiodothyropropionic acid (DIPTA) > 1158-10-7 > single chemical compound > 3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid > O=C(O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1 > O=C(O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1 > InChI=1/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)/f/h19H > WONYMNWUJVKVII-LILDFLRNCH > 20080429 > microarray > Treatment > GSE4963;GSE602 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4963;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602 $$$$ 44 49 0 0 0 0 0 0 0 0999 V2000 8.1212 -5.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 -4.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 -6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -4.8516 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3697 -3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -4.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -5.6822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -6.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -5.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -7.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -8.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -8.2003 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7593 -9.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -10.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -9.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -9.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -8.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -7.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 -7.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 -8.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -11.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -10.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55764 > 17662 > 37662 > 560_GEOGSE_v1a > C34H32ClFeN4O4 > 651.9403 > organometallic > tested chemical > Hemin > 16009-13-5 > single chemical compound > chloro[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-k2N22,N24)dipropanoato(2-)]iron > 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 > 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 > BTIJJDXEELBZFS-MQGLNVJWDO > 20080429 > microarray > Treatment > GSE1036 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1036 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55765 > 40491 > 561_GEOGSE_v1a > no structure > no structure > Hepatocyte growth factor (HGF) > 67256-21-7 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE578 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE578 $$$$ 30 33 0 0 1 0 0 0 0 0999 V2000 6.9263 -3.6864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4568 -5.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4568 -7.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -5.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6048 -5.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7910 -5.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1891 -3.2654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3215 -7.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -3.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 -5.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9544 -4.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -7.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 -1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -7.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -7.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6459 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3371 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4851 -1.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6331 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0028 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -5.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7556 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -4.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9263 -6.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -6.3268 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 25 1 1 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 1 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 11 1 0 0 0 0 4 29 1 6 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 6 0 0 0 6 14 1 0 0 0 0 6 28 1 1 0 0 0 7 13 1 0 0 0 0 7 15 1 1 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 17 24 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 M END > 55766 > 2894 > 22894 > 562_GEOGSE_v1a > C23H32O4 > 372.4978 > defined organic > parent > tested chemical > Deoxycorticosterone acetate (DOCA) > 56-47-3 > single chemical compound > stereochem > 3,20-dioxopregn-4-en-21-yl acetate > CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C > CC(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C > InChI=1/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 > VPGRYOFKCNULNK-ACXQXYJUBE > 20080429 > microarray > Vehicle > GSE5946 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5946 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 2.3136 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0036 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6272 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 M END > 55767 > 20955 > 40955 > 563_GEOGSE_v1a > C4H5O3 > 101.0812 > defined organic > parent > tested chemical > acetoacetate > NOCAS > single chemical compound > anion > 3-oxobutanoate > O=C([O-])CC(C)=O > O=C([O-])CC(C)=O > InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1 > WDJHALXBUFZDSR-TZWAVNMPCM > 20080429 > microarray > Treatment > GSE7323 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7323 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 3.4555 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.9950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3037 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.3315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 55768 > 20976 > 40976 > 564_GEOGSE_v1a > C4H7O3 > 103.0971 > defined organic > parent > tested chemical > beta-hydroxybutyrate > NOCAS > single chemical compound > anion > 3-hydroxybutanoate > O=C(CC(O)C)[O-] > O=C(CC(O)C)[O-] > InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1 > WHBMMWSBFZVSSR-PEBFBRNQCU > 20080429 > microarray > Treatment > GSE7323 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7323 $$$$ 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 > 55769 > 20595 > 40595 > 565_GEOGSE_v1a > C27H44O6 > 464.6347 > defined organic > parent > tested chemical > ponasterone A (PA) > 13408-56-5 > single chemical compound > stereochem > (2beta,3beta,5beta,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one > 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=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 > 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 > PJYYBCXMCWDUAZ-JJJZTNILBL > 20080429 > microarray > Treatment > GSE2602;GSE3113 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2602;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3113 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55770 > 40830 > 566_GEOGSE_v1a > no structure > no structure > Cetuximab > 205923-56-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE8967;GSE5851 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8967;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5851 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55771 > 31816 > 567_GEOGSE_v1a > no structure > no structure > olive oil > 8001-25-0 > mixture or formulation > extract of Olea europaea; consists primarily of glycerides of the fatty acids linoleic; oleic and palmitic > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10590 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10590 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 3.9896 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -4.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9741 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 55772 > 718 > 20718 > 568_GEOGSE_v1a > C14H13NO2 > 227.2585 > defined organic > parent > tested chemical > N-hydroxy4-acetylaminobiphenyl (N-OH-AABP) > 4463-22-3 > single chemical compound > N-(3-hydroxybiphenyl-4-yl)acetamide > C1(C2=CC=CC=C2)=CC(=C(C=C1)NC(=O)C)O > C1(C2=CC=CC=C2)=CC(=C(C=C1)NC(=O)C)O > InChI=1/C14H13NO2/c1-10(16)15-13-8-7-12(9-14(13)17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,15,16)/f/h15H > USYQPRSFXFKSHI-YAQRNVERCN > 20080429 > microarray > Treatment > GSE2345 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2345 $$$$ 8 7 0 0 0 0 0 0 0 0999 V2000 5.7628 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -1.9939 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1526 -3.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 M END > 55773 > 982 > 20982 > 569_GEOGSE_v1a > C3H5NO4 > 119.0761 > defined organic > parent > tested chemical > 3-Nitropropionic acid (3-NPA) > 504-88-1 > single chemical compound > 3-nitropropanoic acid > OC(=O)CC[N+](=O)[O-] > OC(=O)CC[N+](=O)[O-] > InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H > WBLZUCOIBUDNBV-JSWHHWTPCG > 20080429 > microarray > Treatment > GSE3583;GSE1381 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3583;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1381 $$$$ 37 40 0 0 1 0 0 0 0 0999 V2000 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 > 55774 > 20388 > 40388 > 570_GEOGSE_v1a > C27H44O7 > 480.6341 > defined organic > parent > tested chemical > 20-hydroxyecdysone (20-E) > 5289-74-7 > single chemical compound > stereochem > (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one > 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 > 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 > 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 > NKDFYOWSKOHCCO-YPVLXUMRBN > 20080429 > microarray > Treatment > GSE3060;GSE11625 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3060;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11625 $$$$ 29 32 0 0 1 0 0 0 0 0999 V2000 6.9475 -3.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4833 -5.7259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2167 -3.3306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7927 -5.7259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9475 -5.0675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6285 -5.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4833 -7.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 -3.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -3.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3381 -7.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9706 -4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -5.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -7.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -5.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -7.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -7.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 -1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 -3.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -2.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -3.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -4.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 -1.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -4.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 -6.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -6.3844 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 21 1 1 0 0 0 2 6 1 0 0 0 0 2 7 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 12 1 0 0 0 0 3 20 1 6 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 1 0 0 0 5 13 1 0 0 0 0 5 28 1 6 0 0 0 6 9 1 0 0 0 0 6 29 1 6 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 1 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 17 22 1 0 0 0 0 17 19 2 0 0 0 0 25 26 1 0 0 0 0 M END > 55775 > 714 > 20714 > 571_GEOGSE_v1a > C21H30O5 > 362.4599 > defined organic > parent > tested chemical > Cortisol (CORT) > 50-23-7 > single chemical compound > stereochem > (11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione > OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C > OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C > InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > JYGXADMDTFJGBT-VWUMJDOOBO > 20080429 > microarray > Treatment > GSE8226;GSE8858;GSE1486 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8226;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486 $$$$ 102107 0 0 1 0 0 0 0 0999 V2000 1.1370 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -6.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4455 -7.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -6.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -5.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0625 -6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -7.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 -5.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -6.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3710 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 -6.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -8.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 -10.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8165 -8.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8165 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8165 -5.9952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9535 -6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9535 -7.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1250 -5.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2620 -6.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2620 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4335 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -6.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4335 -8.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -4.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -1.9984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 -4.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8165 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9535 -3.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4335 -4.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 -8.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -10.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4335 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 -10.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 -5.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8790 -6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 -7.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -5.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1875 -6.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1875 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4615 -6.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 -5.9952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7700 -6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 -7.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9071 -5.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8381 -8.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0096 -8.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -8.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -1.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0160 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1875 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -4.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 -4.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 -3.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9415 -1.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9415 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0785 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0096 -6.7877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3205 -4.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0777 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6643 -4.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1466 -8.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1466 -10.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3181 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0096 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4551 -10.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3181 -12.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4615 -7.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -8.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -9.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -7.9936 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 7 8 2 0 0 0 0 8 13 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 15 1 0 0 0 0 11 12 1 6 0 0 0 12100 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 46 2 0 0 0 0 16 19 1 6 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 22 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 1 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 48 2 0 0 0 0 30 37 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 32 35 2 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 49 1 1 0 0 0 38 40 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 41 43 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 43 51 2 0 0 0 0 44 58 1 0 0 0 0 45 56 2 0 0 0 0 45 54 1 0 0 0 0 49 50 1 0 0 0 0 52 54 2 0 0 0 0 52 53 1 0 0 0 0 53 55 2 0 0 0 0 53 57 1 0 0 0 0 55 56 1 0 0 0 0 58 59 1 0 0 0 0 58 73 1 6 0 0 0 59 61 1 0 0 0 0 59 60 2 0 0 0 0 62 61 1 6 0 0 0 62 64 1 0 0 0 0 62 63 1 0 0 0 0 63 72 1 0 0 0 0 64 65 1 0 0 0 0 64 80 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 81 1 1 0 0 0 67 69 1 0 0 0 0 67 68 2 0 0 0 0 69 88 1 0 0 0 0 69 89 1 0 0 0 0 70 71 2 0 0 0 0 88 71 1 1 0 0 0 71 92 1 0 0 0 0 72 98 1 0 0 0 0 72 99 1 6 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 2 0 0 0 0 77 79 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 2 0 0 0 0 85 87 1 0 0 0 0 88 90 1 0 0 0 0 89 91 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 1 0 0 0 94 96 2 0 0 0 0 94 97 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 M END > 55776 > 20996 > 40996 > 572_GEOGSE_v1a > C70H92ClN17O14 > 1431.038 > defined organic > parent > tested chemical > Cetrorelix (CET) > 120287-85-6 > single chemical compound > stereochem > N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbomoyl-D-ornithyl-L-leucyl-L-prolyl-D-alaninamide > O=C(N[C@H](CC4=CC=CN=C4)C(N[C@@H](CO)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](CCCNC(N)=O)C(N[C@@H](C[C@H](C)C)C(N[C@@H](CCCNC(N)=N)C(N(CCC6)[C@@H]6[C@](N[C@H](C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)[C@@H](CC3=CC=C(Cl)C=C3)NC([C@H](NC(C)=O)CC2=CC1=CC=CC=C1C=C2)=O > O=C(N[C@H](CC4=CC=CN=C4)C(N[C@@H](CO)C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](CCCNC(N)=O)C(N[C@@H](C[C@H](C)C)C(N[C@@H](CCCNC(N)=N)C(N(CCC6)[C@@H]6[C@](N[C@H](C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)[C@@H](CC3=CC=C(Cl)C=C3)NC([C@H](NC(C)=O)CC2=CC1=CC=CC=C1C=C2)=O > InChI=1/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1/f/h73,77-87H,72,74-75H2 > SBNPWPIBESPSIF-LVFALAHLDN > 20080429 > microarray > Treatment > GSE7827 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7827 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.9877 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3089 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3084 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9636 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2966 -3.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -4.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 55777 > 21106 > 41106 > 573_GEOGSE_v1a > C16H16O3 > 256.2964 > defined organic > parent > tested chemical > Pterostilbene > 537-42-8 > single chemical compound > stereochem > 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol > OC1=CC=C(/C=C/C2=CC(OC)=CC(OC)=C2)C=C1 > OC1=CC=C(/C=C/C2=CC(OC)=CC(OC)=C2)C=C1 > InChI=1/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ > VLEUZFDZJKSGMX-ONEGZZNKBK > 20080429 > microarray > Treatment > GSE10554 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10554 $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 0.2021 -0.8259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 M END > 55778 > 17052 > 37052 > 574_GEOGSE_v1a > C3H2S3 > 134.243 > defined organic > parent > tested chemical > 3-H-1,2-dithiole-2-thione (D3T); 1,2-Dithiol-3-thione > 534-25-8 > single chemical compound > 3H-1,2-dithiole-3-thione > S=C1SSC=C1 > S=C1SSC=C1 > InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2H > LZENMJMJWQSSNJ-UHFFFAOYAS > 20080429 > microarray > Reference > GSE3173 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3173 $$$$ 11 10 0 0 1 0 0 0 0 0999 V2000 1.1538 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -1.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3007 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -1.9967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4545 -3.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6083 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -1.9967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7552 -3.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 M END > 55779 > 17648 > 37648 > 575_GEOGSE_v1a > C6H12O5 > 164.1565 > defined organic > parent > tested chemical > Deoxyglucose (6DOG) > 154-17-6 > single chemical compound > stereochem > 6-deoxy-D-glucose > O=C[C@@H]([C@H]([C@@H]([C@@H](C)O)O)O)O > O=C[C@@H]([C@H]([C@@H]([C@@H](C)O)O)O)O > InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1 > PNNNRSAQSRJVSB-JGWLITMVBR > 20080429 > microarray > Treatment > GSE5723 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5723 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55780 > 40816 > 576_GEOGSE_v1a > no structure > no structure > anti Epidermal growth factor (Anti-EGF) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4804 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4804 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55781 > 40517 > 577_GEOGSE_v1a > no structure > no structure > Interleukin-22 (IL-22) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081003 > microarray > Treatment > GSE10010;GSE10240;GSE11345 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10010;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11345 $$$$ 18 20 0 0 0 0 0 0 0 0999 V2000 3.4445 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -3.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -1.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -5.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.9934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -5.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8451 -6.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > 55782 > 21047 > 41047 > 578_GEOGSE_v1a > C14H16N4 > 240.3036 > defined organic > parent > tested chemical > Imiquimod > 99011-02-6 > single chemical compound > 1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine > NC1=C2C(N(CC(C)C)C=N2)=C(C=CC=C3)C3=N1 > NC1=C2C(N(CC(C)C)C=N2)=C(C=CC=C3)C3=N1 > InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/f/h15H2 > DOUYETYNHWVLEO-YHSKDTNECT > 20080429 > microarray > Vehicle > GSE5121 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5121 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 2.3264 -4.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -6.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -4.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -6.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 -4.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -5.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -6.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 12 13 2 0 0 0 0 M END > 55783 > 21048 > 41048 > 579_GEOGSE_v1a > C11H8NO2 > 186.1873 > defined organic > parent > tested chemical > 3-Indoleacrylic acid (Indol-acrylate) > 1204-06-4 > single chemical compound > stereochem > (2E)-3-(1H-indol-3-yl)prop-2-enoate > O=C([O-])/C=C/C1=CNC2=CC=CC=C12 > O=C([O-])/C=C/C1=CNC2=CC=CC=C12 > InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+/fC11H8NO2/q-1 > PLVPPLCLBIEYEA-MBIMQNIADG > 20080429 > microarray > Treatment > GSE4360;GSE4361 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4360;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4361 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 M END > 55784 > 1352 > 21352 > 580_GEOGSE_v1a > O2Ti > 79.8658 > inorganic > tested chemical > titanium dioxide > 13463-67-7 > single chemical compound > dioxotitanium > O=[Ti]=O > InChI=1/2O.Ti/rO2Ti/c1-3-2 > GWEVSGVZZGPLCZ-TYTSCOISAW > 20080429 > microarray > Treatment > GSE7475 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7475 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55785 > 40897 > 581_GEOGSE_v1a > no structure > no structure > pegIFN-alpha > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE11190;GSE11190 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11190;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11190 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55786 > 14672 > 34672 > 582_GEOGSE_v1a > I2 > 253.8089 > inorganic > tested chemical > Iodine > 7553-56-2 > single chemical compound > iodine > II > InChI=1/I2/c1-2 > PNDPGZBMCMUPRI-UHFFFAOYAF > 20080429 > microarray > Treatment > GSE9401 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9401 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55787 > 40832 > 583_GEOGSE_v1a > no structure > no structure > Cholera toxin > 9012-63-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10314;GSE10815 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10314;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10815 $$$$ 14 12 0 0 0 0 0 0 0 0999 V2000 6.5771 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9044 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 -4.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9044 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 -4.2989 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2489 -1.1490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9053 -1.1490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3773 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 M END > 55788 > 17657 > 37657 > 584_GEOGSE_v1a > C6H5FeO7 > 244.9447 > organometallic > tested chemical > Ferric citrate > 3522-50-7 > single chemical compound > iron(3+) citrate > O=C([O-])C(CC([O-])=O)(O)CC([O-])=O.[Fe+3] > InChI=1/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/fC6H5O7.Fe/q-3;m > NPFOYSMITVOQOS-ZUTIWNQQCN > 20080429 > microarray > Treatment > GSE7983 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7983 $$$$ 13 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9565 -1.5726 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 1.7984 -1.5558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -2.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -0.2258 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4684 -1.5558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3648 -0.0167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8089 -1.5558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 -1.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -2.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 -0.2258 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4789 -1.5558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 55789 > 21028 > 41028 > 585_GEOGSE_v1a > H8FeN2O8S2 > 284.0471 > inorganic > tested chemical > Ferrous ammonium sulfate (Fe +2) > 10045-89-3 > single chemical compound > ammonium iron(2+) sulfate > O=S([O-])([O-])=O.O=S([O-])([O-])=O.[NH4+].[Fe+2].[NH4+] > InChI=1/Fe.2H3N.2H2O4S/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2/fFe.2H4N.2O4S/h;2*1H;;/qm;2*+1;2*-2 > IMBKASBLAKCLEM-KOLKGEFXCG > 20080429 > microarray > Treatment > GSE4196 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4196 $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 3.4613 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -2.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -2.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 -5.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -3.9858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -2.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -3.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -6.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -6.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -5.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -4.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -7.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -5.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 7 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 14 1 0 0 0 0 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 > 55790 > 4159 > 24159 > 586_GEOGSE_v1a > C18H24N2O4 > 332.3942 > defined organic > parent > tested chemical > Isoxaben > 82558-50-7 > single chemical compound > N-[3-(1-ethyl-1-methylpropyl)isoxazol-5-yl]-2,6-dimethoxybenzamide > CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2 > CCC(C)(CC)c2cc(NC(=O)c1c(OC)cccc1OC)on2 > 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 > PMHURSZHKKJGBM-LILDFLRNCJ > 20080429 > microarray > Treatment > GSE7985 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7985 $$$$ 33 35 0 0 1 0 0 0 0 0999 V2000 11.9755 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3102 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9755 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3061 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3102 -5.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9755 -6.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -5.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3143 -6.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -8.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3143 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3143 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9837 -2.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3183 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9837 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -3.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3224 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3265 -3.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3306 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -4.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -5.7615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3306 -6.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -5.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9918 -6.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -2.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9918 -2.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -1.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9837 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 29 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 M END > 55791 > 3184 > 41171 > 587_GEOGSE_v1a > C18H36N4O11 > 484.4986 > defined organic > parent > representative component in mixture > Kanamycin > 8063-07-8 > mixture or formulation > mixture of kanamycin A [59-01-8]; kanamycin B [4696-76-8]; kanamycin C [2280-32-2]; structure shown kanamycin A; stereochem > (1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside > O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N > O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]3O[C@H]2[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O)[C@H](N)C[C@@H]2N > InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 > SBUJHOSQTJFQJX-NOAMYHISBU > 20080429 > microarray > Treatment > GSE4362 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4362 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 2.6600 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9880 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3320 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 55792 > 229 > 20229 > 588_GEOGSE_v1a > CdO4S > 208.4736 > inorganic > tested chemical > Cadmium sulfate > 10124-36-4 > single chemical compound > cadmium sulfate > O=S(=O)([O-])[O-].[Cd+2] > InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2 > QCUOBSQYDGUHHT-ICYYQYRACL > 20080429 > microarray > Treatment > GSE3719;GSE3755;GSE3682;GSE3718;GSE6989;GSE11826 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3719;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3682;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3718;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6989;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11826 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55793 > 39725 > 589_GEOGSE_v1a > no structure > no structure > Leptin > 169494-85-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3293;GSE10915 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3293;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10915 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 8.0614 -3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2130 -4.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55794 > 3202 > 23202 > 590_GEOGSE_v1a > C17H11N5 > 285.3027 > defined organic > parent > tested chemical > Letrozole (Femera) > 112809-51-5 > single chemical compound > 4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile > C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2 > C3=CC(C#N)=CC=C3C(C1=CC=C(C#N)C=C1)N2N=CN=C2 > 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 > HPJKCIUCZWXJDR-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE5462;GSE2225;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 3.3229 -4.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -3.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -3.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55795 > 2607 > 22607 > 591_GEOGSE_v1a > C17H19N5 > 293.3663 > defined organic > parent > tested chemical > Anastrozole > 120511-73-1 > single chemical compound > 2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile) > C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1 > C2=C(C(C)(C)C#N)C=C(C(C)(C)C#N)C=C2CN1N=CN=C1 > 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 > YBBLVLTVTVSKRW-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE2225;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2225;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 34 33 0 0 1 0 0 0 0 0999 V2000 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 > 55796 > 20533 > 40533 > 592_GEOGSE_v1a > C25H40N2O6S > 496.6599 > defined organic > parent > tested chemical > Leukotriene D4 > 73836-78-9 > single chemical compound > stereochem > S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine > 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 > 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 > 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 > YEESKJGWJFYOOK-PGOSEEPQDB > 20080429 > microarray > Treatment > GSE1644 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1644 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 1.1740 -3.2945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1740 -1.9830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3215 -3.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -1.3273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -3.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3215 -5.2881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -1.9830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3215 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -3.9766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -1.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 6 0 0 0 7 9 1 0 0 0 0 9 12 1 1 0 0 0 M END > 55797 > 686 > 20686 > 593_GEOGSE_v1a > C6H6Cl6 > 290.8298 > defined organic > parent > tested chemical > Lindane (gamma-hexachlorocyclohexane) > 58-89-9 > single chemical compound > lindane (gamma-HCH); stereochem; same 2D structure alpha-HCH [319-84-6]; beta-HCH [319-85-7]; delta-HCH [319-86-8]; epsilon-HCH [6108-10-7]; zeta-HCH or iota-HCH [6108-11-8]; eta-HCH [6108-12-9]; theta-HCH [6108-13-0] > (1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane > Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl > Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl > InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ > JLYXXMFPNIAWKQ-GNIYUCBRBU > 20080429 > microarray > Treatment > GSE9358 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9358 $$$$ 2 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0587 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 1.3988 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55798 > 5509 > 25509 > 594_GEOGSE_v1a > ClLi > 42.394 > inorganic > tested chemical > Lithium chloride > 7447-41-8 > single chemical compound > Lithium chloride > [Li+].[Cl-] > InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m > KWGKDLIKAYFUFQ-HPRMROJMCO > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8330;GSE8058 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8330;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8058 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 55799 > 1438 > 21438 > 595_GEOGSE_v1a > C2H2Cl2 > 96.9433 > defined organic > parent > tested chemical > 1,1-Dichloroethene > 75-35-4 > single chemical compound > 1,1-dichloroethene > C=C(Cl)Cl > C=C(Cl)Cl > InChI=1/C2H2Cl2/c1-2(3)4/h1H2 > LGXVIGDEPROXKC-UHFFFAOYAG > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 28 0 0 1 0 0 0 0 0999 V2000 3.4676 -3.7684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9353 -1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4676 -5.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -3.1011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9353 -3.1011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7888 -3.7684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3306 -5.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -1.3438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7888 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -5.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 -3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -5.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -5.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9933 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -3.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -2.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -4.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -4.4262 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 20 1 1 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 1 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 10 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 25 1 6 0 0 0 6 12 1 0 0 0 0 6 23 1 1 0 0 0 7 15 1 0 0 0 0 8 19 1 1 0 0 0 8 22 1 6 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 2 0 0 0 0 M END > 55800 > 13664 > 33664 > 596_GEOGSE_v1a > C20H30O2 > 302.451 > defined organic > parent > tested chemical > 17-Methyltestosterone > 58-18-4 > single chemical compound > stereochem > (17beta)-17-hydroxy-17-methylandrost-4-en-3-one > O=C2C=C3[C@@](CC2)(C)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)CC1 > O=C2C=C3[C@@](CC2)(C)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@@]4(C)O)(C)CC1 > InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 > GCKMFJBGXUYNAG-HLXURNFRBW > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 9.5765 -2.2533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1037 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3836 -1.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 -3.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1641 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 -4.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2025 -4.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -3.3498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -3.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -2.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 55801 > 2556 > 22556 > 597_GEOGSE_v1a > C8H11N5O3 > 225.2046 > defined organic > parent > tested chemical > Acyclovir > 59277-89-3 > single chemical compound > 2-amino-9-{[(2-hydroxyethyl)oxy]methyl}-1,9-dihydro-6H-purin-6-one > N1C(N)=NC2=C(C1=O)N=CN2COCCO > N1C(N)=NC2=C(C1=O)N=CN2COCCO > InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/f/h12H,9H2 > MKUXAQIIEYXACX-TVNKGWMHCG > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 33 0 0 1 0 0 0 0 0999 V2000 2.2984 -2.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2984 -3.9932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5377 -2.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1333 -2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -4.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -3.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -0.9850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -6.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -7.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -8.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -8.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2829 -2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -9.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7134 -7.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -9.9035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5857 -2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 -3.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -10.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -10.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -10.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -5.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -1.9383 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 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 6 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 6 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 16 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 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 1 0 0 0 24 29 1 6 0 0 0 24 27 1 0 0 0 0 M END > 55802 > 2569 > 22569 > 598_GEOGSE_v1a > C27H44O2 > 400.6371 > defined organic > parent > tested chemical > Alfacalcidol > 41294-56-8 > single chemical compound > stereochem > (1S,3R,5E,7Z)-9,10-secocholesta-5,7,10-triene-1,3-diol > O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3 > O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)[C@@H](O)C3 > InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1 > OFHCOWSQAMBJIW-GITLSTMWBJ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 7.1291 -8.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -7.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -6.4035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -8.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -7.0870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2291 -7.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -9.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -9.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -9.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -7.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -5.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -3.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -3.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -1.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 -5.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -3.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -3.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -9.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -10.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -10.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 28 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 26 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 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 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 14 20 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 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > 55803 > 2596 > 22596 > 599_GEOGSE_v1a > C20H25ClN2O5 > 408.8759 > defined organic > parent > tested chemical > Amlodipine > 88150-42-9 > single chemical compound > 3-ethyl 5-methyl 2-{[(2-aminoethyl)oxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate > C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2 > C2=C(Cl)C(C1C(C(=O)OC)=C(C)NC(COCCN)=C1C(=O)OCC)=CC=C2 > InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 > HTIQEAQVCYTUBX-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 25 0 0 0 0 0 0 0 0999 V2000 6.6022 -5.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -6.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -7.9344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -6.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -5.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -4.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 -4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -2.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -2.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 -3.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -6.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -7.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -8.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -8.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -6.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -0.8348 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 4 1 0 0 0 0 4 5 2 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 19 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 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 55804 > 2598 > 22598 > 600_GEOGSE_v1a > C17H16ClN3O > 313.7814 > defined organic > parent > tested chemical > Amoxapine > 14028-44-5 > single chemical compound > 2-chloro-11-piperazin-1-yldibenzo[b,f][1,4]oxazepine > C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4 > C1=C(Cl)C=C3C(=C1)OC4=C(N=C3N2CCNCC2)C=CC=C4 > InChI=1/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 > QWGDMFLQWFTERH-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 3.2901 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -4.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -2.0626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 -4.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -4.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -4.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6991 -3.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -0.8935 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0958 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3504 -0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -0.7682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 55805 > 119 > 20119 > 601_GEOGSE_v1a > C9H7N7O2S > 277.2626 > defined organic > parent > tested chemical > Azathioprine > 446-86-6 > single chemical compound > tautomers > 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine > [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O > [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O > InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/f/h10H > LMEKQMALGUDUQG-KZFATGLACK > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 31 0 0 0 0 0 0 0 0999 V2000 2.4537 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7518 -2.0326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6073 -3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -4.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8872 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0225 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -2.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -5.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6349 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7518 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3744 -3.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3826 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -6.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4995 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1303 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2656 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0041 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1395 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3114 -2.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1395 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3114 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 -0.7141 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 12 26 1 0 0 0 0 12 27 2 0 0 0 0 13 24 1 0 0 0 0 16 23 1 0 0 0 0 19 25 1 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M END > 55806 > 3810 > 23810 > 602_GEOGSE_v1a > C27H42ClNO2 > 448.0809 > defined organic > salt Cl > tested chemical > Benzethonium Chloride > 121-54-0 > single chemical compound > ammonium > N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium chloride > [Cl-].CC(C)(C)CC(C)(C)c2ccc(OCCOCC[N+](C)(C)Cc1ccccc1)cc2 > CC(C)(C)CC(C)(C)c2ccc(OCCOCC[N+](C)(C)Cc1ccccc1)cc2 > InChI=1/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1/fC27H42NO2.Cl/h;1h/qm;-1 > UREZNYTWGJKWBI-YAVDPKEWCE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 1.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 55807 > 143 > 20143 > 603_GEOGSE_v1a > C7H6O2 > 122.1213 > defined organic > parent > tested chemical > Benzoic Acid > 65-85-0 > single chemical compound > benzoic acid > OC(=O)C1=CC=CC=C1 > OC(=O)C1=CC=CC=C1 > InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H > WPYMKLBDIGXBTP-FZOZFQFYCI > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55808 > 607 > 20607 > 604_GEOGSE_v1a > C24H38O4 > 390.5561 > defined organic > parent > tested chemical > Bis(2-Ethylhexyl)phthalate > 117-81-7 > single chemical compound > bis(2-ethylhexyl) phthalate > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC > 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 > BJQHLKABXJIVAM-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE8858;GSE2303 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2303 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 0.6645 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3048 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -5.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -3.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9865 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -2.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 55809 > 2706 > 22706 > 605_GEOGSE_v1a > C13H18ClNO > 239.7411 > defined organic > parent > tested chemical > Bupropion > 34911-55-2 > single chemical compound > 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]propan-1-one > C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1 > C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1 > InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 > SNPPWIUOZRMYNY-UHFFFAOYAJ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 18 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -3.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -4.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -5.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -4.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -3.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -5.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -5.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 55810 > 2731 > 22731 > 606_GEOGSE_v1a > C15H12N2O > 236.2686 > defined organic > parent > tested chemical > Carbazepine > 298-46-4 > single chemical compound > 5H-dibenzo[b,f]azepine-5-carboxamide > C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3 > C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3 > InChI=1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2 > FFGPTBGBLSHEPO-ZHLVXTBQCX > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 5.8256 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -0.1527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -3.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -1.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -1.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55811 > 2736 > 22736 > 607_GEOGSE_v1a > C7H10N2O2S > 186.2315 > defined organic > parent > tested chemical > Carbimazole > 22232-54-8 > single chemical compound > ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate > C1(=S)N(C)C=CN1C(=O)OCC > C1(=S)N(C)C=CN1C(=O)OCC > InChI=1/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 > CFOYWRHIYXMDOT-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 30 33 0 0 0 0 0 0 0 0999 V2000 10.8609 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1559 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 -1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2203 -2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9925 -2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6296 -3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 -3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3691 -2.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6176 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9598 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6296 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9572 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6270 -5.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9692 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6390 -6.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9666 -5.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 -7.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -7.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -5.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -7.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -8.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -3.9029 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 2 3 2 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 7 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 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 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 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 > 55812 > 2747 > 22747 > 608_GEOGSE_v1a > C24H26N2O4 > 406.4742 > defined organic > parent > tested chemical > Carvedilol > 72956-09-3 > single chemical compound > 1-(9H-carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]propan-2-ol > C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3 > C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3 > InChI=1/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 > OGHNVEJMJSYVRP-UHFFFAOYAP > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55813 > 257 > 20257 > 609_GEOGSE_v1a > C6H6O2 > 110.1106 > defined organic > parent > tested chemical > Catechol > 120-80-9 > single chemical compound > benzene-1,2-diol > OC1=C(C=CC=C1)O > OC1=C(C=CC=C1)O > InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H > YCIMNLLNPGFGHC-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 6.6580 -6.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 -6.6874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 -7.3522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 -7.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 -4.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -4.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -4.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -4.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -2.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.6746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -3.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -4.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -5.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -6.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -8.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -9.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -8.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -6.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -6.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -6.6874 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 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 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 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 M END > 55814 > 2777 > 22777 > 610_GEOGSE_v1a > C17H14F3N3O2S > 381.3722 > defined organic > parent > tested chemical > Celecoxib > 169590-42-5 > single chemical compound > 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide > C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3 > C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3 > InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2 > RZEKVGVHFLEQIL-QVUQFMIFCW > 20080429 > microarray > Reference > GSE8858;GSE11237 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11237 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.9950 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 55815 > 306 > 20306 > 611_GEOGSE_v1a > CHCl3 > 119.3776 > defined organic > parent > tested chemical > Chloroform > 67-66-3 > single chemical compound > chloroform > ClC(Cl)Cl > ClC(Cl)Cl > InChI=1/CHCl3/c2-1(3)4/h1H > HEDRZPFGACZZDS-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE8858;GSE8858;GSE6488 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6488 $$$$ 30 32 0 0 1 0 0 0 0 0999 V2000 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 > 55816 > 6294 > 26294 > 612_GEOGSE_v1a > C27H44O > 384.6377 > defined organic > parent > tested chemical > Cholecalciferol > 67-97-0 > single chemical compound > stereochem > 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol > 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 > 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 > 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 > QYSXJUFSXHHAJI-YRZJJWOYBL > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 8 6 0 0 0 0 0 0 0 0999 V2000 2.3030 -1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -1.1515 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1177 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -3.6341 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > 55817 > 325 > 20325 > 613_GEOGSE_v1a > C5H14ClNO > 139.6238 > defined organic > salt Cl > tested chemical > Choline Chloride > 67-48-1 > single chemical compound > ammonium; parent [62-49-7] > 2-hydroxy-N,N,N-trimethylethanaminium chloride > C([N+](C)(C)C)CO.[Cl-] > C([N+](C)(C)C)CO > InChI=1/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/fC5H14NO.Cl/h;1h/qm;-1 > SGMZJAMFUVOLNK-OXFYQGRACO > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 -5.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 -4.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -4.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -2.6681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8434 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -1.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8503 -1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -4.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4337 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 -6.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -4.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -3.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 3 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 55818 > 2826 > 22826 > 614_GEOGSE_v1a > C20H21FN2O > 324.3919 > defined organic > parent > tested chemical > Citalopram > 59729-33-8 > single chemical compound > 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile > CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21 > CN(C)CCCC1(C3=CC=C(F)C=C3)OCC2=CC(C#N)=CC=C21 > InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 > WSEQXVZVJXJVFP-UHFFFAOYAV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 0.9738 -1.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -5.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -3.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -4.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -3.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 55819 > 332 > 20332 > 615_GEOGSE_v1a > C6H8O7 > 192.1235 > defined organic > parent > tested chemical > Citric Acid > 77-92-9 > single chemical compound > 2-hydroxypropane-1,2,3-tricarboxylic acid > OC(CC(=O)O)(CC(=O)O)C(=O)O > OC(CC(=O)O)(CC(=O)O)C(=O)O > InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H > KRKNYBCHXYNGOX-CUNNJMNPCP > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 52 54 0 0 1 0 0 0 0 0999 V2000 5.6413 -1.9682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6413 -3.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -1.9682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3959 -3.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3959 -5.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -3.9087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2593 -5.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8056 -3.9087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8056 -5.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6413 -5.9047 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3959 -7.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -7.1798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5186 -7.8452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5186 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -3.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -3.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -2.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -5.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -7.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -9.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -7.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -5.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2887 -6.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 -2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5578 -6.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9202 -7.2076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9202 -4.9205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6173 -7.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 -4.9205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9381 -6.0710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9381 -3.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5578 -3.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5578 -8.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8607 -3.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9202 -2.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -12.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6829 -11.4212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9560 -11.4212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6829 -10.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 -10.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -9.4946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5324 -12.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 -12.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2589 -11.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8965 -12.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -13.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4709 -2.7721 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 6 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 1 0 0 0 5 7 1 0 0 0 0 5 18 1 1 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 1 0 0 0 7 20 1 6 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 9 28 1 6 0 0 0 9 52 1 1 0 0 0 10 11 1 0 0 0 0 10 27 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 6 0 0 0 14 24 1 1 0 0 0 21 22 1 0 0 0 0 46 25 1 1 0 0 0 35 27 1 1 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 38 1 1 0 0 0 32 34 1 0 0 0 0 32 37 1 1 0 0 0 33 35 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 6 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 51 1 1 0 0 0 42 44 1 0 0 0 0 42 47 1 6 0 0 0 43 45 1 0 0 0 0 43 48 1 1 0 0 0 43 49 1 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 M END > 55820 > 2829 > 22829 > 616_GEOGSE_v1a > C38H69NO13 > 747.9534 > defined organic > parent > tested chemical > Clarithromycin > 81103-11-9 > single chemical compound > stereochem > 6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione > CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O > CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2C(C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O > InChI=1/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22?,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 > AGOYDEPGAOXOCK-LERDGGEFBP > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -2.0016 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -6.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -6.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 -3.9905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5155 -4.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6683 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2099 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -6.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -5.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 29 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 5 29 2 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 8 15 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 15 16 2 0 0 0 0 15 28 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 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 M END > 55821 > 2843 > 22843 > 617_GEOGSE_v1a > C26H28ClNO > 405.9596 > defined organic > parent > representative isomer in mixture > Clomiphene > 911-45-5 > mixture or formulation > mixture of Z,E isomers; structure shown Z; stereochem > 2-({4-[(Z)-2-chloro-1,2-diphenylethenyl]phenyl}oxy)-N,N-diethylethanamine > C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3 > C3=CC=CC(C(Cl)=C(C1=CC=CC=C1)C2=CC=C(OCCN(CC)CC)C=C2)=C3 > InChI=1/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- > GKIRPKYJQBWNGO-QPLCGJKRBN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 3.0019 -4.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -4.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -5.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -4.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4133 -5.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 -5.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 -6.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -3.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -5.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -6.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -5.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -6.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 -7.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -8.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -7.7874 0.0000 C 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 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 2 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 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 55822 > 2844 > 22844 > 618_GEOGSE_v1a > C19H23ClN2 > 314.8523 > defined organic > parent > tested chemical > Clomipramine > 303-49-1 > single chemical compound > 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine > N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3 > N2(CCCN(C)C)C1=CC(Cl)=CC=C1CCC3=C2C=CC=C3 > InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 > GDLIGKIOYRNHDA-UHFFFAOYAD > 20080429 > microarray > Vehicle > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 29 32 0 0 1 0 0 0 0 0999 V2000 6.9593 -2.6111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4850 -4.5964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2325 -2.2011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6395 -3.9382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8156 -4.6072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9593 -3.9490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6395 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -5.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -6.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5778 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 -4.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -5.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -6.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -5.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6714 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5380 -2.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -4.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8401 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7896 -1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -5.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -5.2761 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 22 1 1 0 0 0 2 4 1 0 0 0 0 2 8 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 12 1 0 0 0 0 3 21 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 14 1 0 0 0 0 5 27 1 1 0 0 0 6 13 1 0 0 0 0 6 29 1 6 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 19 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 23 1 0 0 0 0 17 23 1 0 0 0 0 17 20 2 0 0 0 0 25 26 1 0 0 0 0 M END > 55823 > 2857 > 22857 > 619_GEOGSE_v1a > C21H28O5 > 360.444 > defined organic > parent > tested chemical > Cortisone > 53-06-5 > single chemical compound > stereochem; tautomers > 17,21-dihydroxypregn-4-ene-3,11,20-trione > OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C > OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C > InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 > MFYSYFVPBJMHGN-ZPOLXVRWBW > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 32 36 0 0 1 0 0 0 0 0999 V2000 3.4617 -4.7310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4617 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -4.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1539 -4.7656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9004 -2.7463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6272 -4.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7580 -4.7656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1539 -3.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -6.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -6.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -2.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7580 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -4.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1539 -6.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 -3.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -4.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5851 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -8.0889 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9352 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -5.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -3.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -5.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2121 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5391 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -4.6387 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 24 1 1 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 6 0 0 0 4 14 1 0 0 0 0 4 8 1 6 0 0 0 5 15 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 1 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 6 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 1 0 0 0 9 22 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 1 0 0 0 11 23 1 6 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 6 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > 55824 > 366 > 20366 > 620_GEOGSE_v1a > C24H29ClO4 > 416.9377 > defined organic > parent > tested chemical > Cyproterone Acetate > 427-51-0 > single chemical compound > stereochem > (1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate > O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1 > O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1 > InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 > UWFYSQMTEOIJJG-FDTZYFLXBD > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 20 22 0 0 0 0 0 0 0 0999 V2000 7.3361 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -3.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -4.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 -4.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -3.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -4.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -5.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -6.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55825 > 406 > 20406 > 621_GEOGSE_v1a > C16H13ClN2O > 284.7402 > defined organic > parent > tested chemical > Diazepam > 439-14-5 > single chemical compound > 7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one > CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3 > CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3 > InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 > AAOVKJBEBIDNHE-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 3.3245 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.9911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -3.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -5.9793 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -1.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 55826 > 449 > 20449 > 622_GEOGSE_v1a > C4H7Cl2O4P > 220.9757 > defined organic > parent > tested chemical > Dichlorvos > 62-73-7 > single chemical compound > 2,2-dichloroethenyl dimethyl phosphate > O=P(OC=C(Cl)Cl)(OC)OC > O=P(OC=C(Cl)Cl)(OC)OC > InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 > OEBRKCOSUFCWJD-UHFFFAOYAU > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.4613 -4.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -4.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -4.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -2.6790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -6.6664 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 -5.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 -4.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 -6.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > 55827 > 2923 > 22923 > 623_GEOGSE_v1a > C14H11Cl2NO2 > 296.1486 > defined organic > parent > tested chemical > Diclofenac > 15307-86-5 > single chemical compound > {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid > C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl > C2(CC(O)=O)=CC=CC=C2NC1=C(Cl)C=CC=C1Cl > InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H > DCOPUUMXTXDBNB-GPQMBLKYCR > 20080429 > microarray > Vehicle > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 33 0 0 1 0 0 0 0 0999 V2000 4.5220 -3.9128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5220 -5.2249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2844 -9.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -3.2568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2844 -7.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -9.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -5.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -7.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7361 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 -5.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 -3.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -9.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3856 -11.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -9.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 -1.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3856 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -11.0355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2844 -11.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -5.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -3.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9854 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2230 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -6.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -4.6157 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 18 1 0 0 0 0 1 19 1 1 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 6 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 6 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 13 20 1 0 0 0 0 14 26 1 6 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 6 0 0 0 18 25 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 M END > 55828 > 233 > 20233 > 624_GEOGSE_v1a > C28H44O > 396.6484 > defined organic > parent > tested chemical > Ergocalciferol > 50-14-6 > single chemical compound > stereochem > (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol > O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1 > O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1 > InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 > MECHNRXZTMCUDQ-RKHKHRCZBW > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 6.9336 -1.6818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9336 -3.0128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7780 -3.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7780 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -5.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -3.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -3.0128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6224 -1.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -3.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -5.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 -3.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -2.3525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2026 -1.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6154 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3178 -2.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -4.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 -4.3335 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 24 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 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 6 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 6 0 0 0 18 19 1 1 0 0 0 M END > 55829 > 2366 > 22366 > 625_GEOGSE_v1a > C18H24O3 > 288.3814 > defined organic > parent > tested chemical > Estriol > 50-27-1 > single chemical compound > stereochem > (16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol > [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C > [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C > InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 > PROQIPRRNZUXQM-ZXXIGWHRBN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 3.4628 -3.7242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8821 -1.7205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4628 -5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -3.0490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8821 -3.0490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7279 -3.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1562 -1.3394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3195 -5.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3540 -1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8895 -1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -5.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9403 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 -2.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -4.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -4.3776 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 22 1 1 0 0 0 2 10 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 11 1 0 0 0 0 4 25 1 6 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 6 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 9 1 6 0 0 0 7 21 1 1 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 9 15 3 0 0 0 0 10 11 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 M END > 55830 > 3016 > 23016 > 626_GEOGSE_v1a > C21H28O2 > 312.4458 > defined organic > parent > tested chemical > Ethisterone > 434-03-7 > single chemical compound > stereochem > (17alpha)-17-hydroxypregn-4-en-20-yn-3-one > C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C > C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C > InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 > CHNXZKVNWQUJIB-CEGNMAFCBM > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55831 > 597 > 20597 > 627_GEOGSE_v1a > C2H6O2 > 62.0678 > defined organic > parent > tested chemical > Ethanol (EtOH) > 107-21-1 > single chemical compound > ethylene glycol > C(CO)O > C(CO)O > InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2 > LYCAIKOWRPUZTN-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 28 0 0 1 0 0 0 0 0999 V2000 5.7644 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7644 -3.0272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6133 -3.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4622 -3.0272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3021 -3.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0151 -1.2961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3021 -5.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 -1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 -3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -5.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -2.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -5.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3565 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -4.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -2.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 -4.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -2.3746 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 1 0 0 0 0 1 16 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 6 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 1 0 0 0 4 9 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 17 1 0 0 0 0 5 25 1 1 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 6 0 0 0 7 14 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 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 21 1 0 0 0 0 M END > 55832 > 3024 > 23024 > 628_GEOGSE_v1a > C20H32O > 288.4675 > defined organic > parent > tested chemical > Ethylestrenol > 965-90-2 > single chemical compound > stereochem > (17beta)-17-ethylestr-4-en-17-ol > CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C > CC[C@]2(O)CC[C@H]3[C@@H]4CC\C1=C\CCC[C@@H]1[C@H]4CC[C@]23C > InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 > AOXRBFRFYPMWLR-XGXHKTLJBV > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 3.3395 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -2.3082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4002 -2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -4.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -3.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8281 -3.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8281 -5.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -5.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8219 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -2.2983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -4.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 -3.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -3.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 55833 > 615 > 20615 > 629_GEOGSE_v1a > C17H21NO3 > 287.3535 > defined organic > parent > tested chemical > Etodolac > 41340-25-4 > single chemical compound > (1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid > CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O > CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O > InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/f/h19H > NNYBQONXHNTVIJ-LILDFLRNCM > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55834 > 3035 > 23035 > 630_GEOGSE_v1a > C29H32O13 > 588.5566 > defined organic > parent > tested chemical > Etoposide > 33419-42-0 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > VJJPUSNTGOMMGY-NBJJDLTABV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 8.3895 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 -2.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 -2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0533 -1.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0533 -3.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 -5.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 -5.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 -6.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9525 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 -4.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -3.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 -3.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -2.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -4.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -4.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -6.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 -0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -2.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 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 3 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 1 0 0 0 0 12 13 1 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 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 55835 > 3038 > 23038 > 631_GEOGSE_v1a > C14H19N5O4 > 321.3318 > defined organic > parent > tested chemical > Famciclovir > 104227-87-4 > single chemical compound > 2-(acetoxymethyl)-4-(2-amino-4,5-dihydro-9H-purin-9-yl)butyl acetate > C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C > C12N=C(N)N=CC=1N=CN2CCC(COC(=O)C)COC(=O)C > InChI=1/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)/f/h15H2 > GGXKWVWZWMLJEH-YHSKDTNECV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 8.9312 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -2.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -0.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -1.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -2.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 -3.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2837 -2.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9438 -3.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 55836 > 20672 > 40672 > 632_GEOGSE_v1a > C15H13N3O2S > 299.3476 > defined organic > parent > tested chemical > Fenbendazole > 43210-67-9 > single chemical compound > tautomers > methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate > O=C(OC)NC2=NC1=CC(SC3=CC=CC=C3)=CC=C1N2 > O=C(OC)NC2=NC1=CC(SC3=CC=CC=C3)=CC=C1N2 > InChI=1/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H > HDDSHPAODJUKPD-CUNFQGHECV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 34 0 0 1 0 0 0 0 0999 V2000 6.9124 -2.6967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4621 -4.6868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9124 -4.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6161 -4.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7584 -4.6868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5964 -1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -2.2727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3198 -6.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -6.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1776 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 -0.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -2.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 -4.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -4.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 -3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7014 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -6.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7867 -1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6817 -2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7759 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8093 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -7.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -3.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -5.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 -5.3580 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 13 1 0 0 0 0 1 23 1 1 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 1 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 6 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 6 0 0 0 5 18 1 0 0 0 0 5 29 1 1 0 0 0 7 6 1 1 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 16 2 0 0 0 0 10 28 1 6 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 M END > 55837 > 625 > 20625 > 633_GEOGSE_v1a > C23H36N2O2 > 372.5441 > defined organic > parent > tested chemical > Finasteride > 98319-26-7 > single chemical compound > stereochem > (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide > CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C > CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C > InChI=1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1/f/h24-25H > DBEPLOCGEIEOCV-AUQDNANGDY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 29 30 0 0 0 0 0 0 0 0999 V2000 5.7725 -5.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 -9.3587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7725 -4.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 -8.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -6.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -6.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -7.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -7.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9525 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4345 -1.3188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -1.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -4.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9525 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -4.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2430 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -10.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -10.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4345 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5682 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 -9.0464 0.0000 Cl 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 6 1 0 0 0 0 2 4 2 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 9 16 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 26 1 0 0 0 0 13 28 1 0 0 0 0 14 25 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 M END > 55838 > 653 > 20653 > 634_GEOGSE_v1a > C25H30ClN3 > 407.9788 > defined organic > salt Cl > tested chemical > Gentian Violet > 548-62-9 > single chemical compound > ammonium; C.I. 42555 > N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride > [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C > C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C > InChI=1/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1/fC25H30N3.Cl/h;1h/qm;-1 > ZXJXZNDDNMQXFV-SPKPGLONCL > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 1.2140 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7903 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 M CFW 7 B_NG_STER 2 M END > 55839 > 6727 > 26727 > 635_GEOGSE_v1a > C10H18O > 154.2493 > defined organic > parent > tested chemical > Geraniol > 106-24-1 > single chemical compound > stereochem > (2E)-3,7-dimethylocta-2,6-dien-1-ol > OC/C=C(C)/CC/C=C(C)/C > OC/C=C(C)/CC/C=C(C)/C > InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ > GLZPCOQZEFWAFX-JXMROGBWBZ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 34 36 0 0 1 0 0 0 0 0999 V2000 17.2477 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2477 -2.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2989 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3501 -2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3501 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -4.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -6.1568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3169 -6.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -6.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -4.8482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3169 -4.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -4.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -4.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 -4.8268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -4.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -4.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4985 -4.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4985 -2.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -2.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6569 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7939 -2.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9523 -2.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1107 -2.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2989 -3.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1107 -4.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4012 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4524 -2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -6.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -5.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 -5.9209 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 26 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 30 1 0 0 0 0 4 5 2 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 2 0 0 0 0 16 34 2 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 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 30 31 1 0 0 0 0 M END > 55840 > 20675 > 40675 > 636_GEOGSE_v1a > C24H34N4O5S > 490.6156 > defined organic > parent > tested chemical > Glimepiride > 93479-97-1 > single chemical compound > stereochem > 3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide > O=C1N(C(NCCC(C=C3)=CC=C3S(NC(N[C@H]2CC[C@H](C)CC2)=O)(=O)=O)=O)CC(C)=C1CC > O=C1N(C(NCCC(C=C3)=CC=C3S(NC(N[C@H]2CC[C@H](C)CC2)=O)(=O)=O)=O)CC(C)=C1CC > InChI=1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-/f/h25-27H > WIGIZIANZCJQQY-ZUXUVXFYDF > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -6.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -4.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -4.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -4.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -4.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -4.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 -4.7747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 -4.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 -4.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 -4.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6091 -2.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7784 -2.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9282 -2.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9282 -4.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -6.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 -5.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 -5.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2084 -2.6894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1889 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3582 -2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3387 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 10 24 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 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 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 55841 > 20676 > 40676 > 637_GEOGSE_v1a > C21H27N5O4S > 445.5352 > defined organic > parent > tested chemical > Glipizide > 29094-61-9 > single chemical compound > N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide > O=C(C3=CN=C(C)C=N3)NCCC(C=C2)=CC=C2S(NC(NC1CCCCC1)=O)(=O)=O > O=C(C3=CN=C(C)C=N3)NCCC(C=C2)=CC=C2S(NC(NC1CCCCC1)=O)(=O)=O > InChI=1/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)/f/h22,25-26H > ZJJXGWJIGJFDTL-TZNLQPBHCY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.3028 -5.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 -3.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 -5.3074 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -3.9830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 -1.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -1.5912 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55842 > 690 > 20690 > 638_GEOGSE_v1a > C13H6Cl6O2 > 406.9035 > defined organic > parent > tested chemical > Hexachlorophene > 70-30-4 > single chemical compound > 2,2'-methanediylbis(3,4,6-trichlorophenol) > OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl > OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl > InChI=1/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 > ACGUYXCXAPNIKK-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 2.3021 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -1.3260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4531 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -3.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -3.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -3.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0572 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -3.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55843 > 732 > 20732 > 639_GEOGSE_v1a > C13H18O2 > 206.2808 > defined organic > parent > tested chemical > Ibuprofen > 15687-27-1 > single chemical compound > 2-[4-(2-methylpropyl)phenyl]propanoic acid > CC(C1=CC=C(C=C1)CC(C)C)C(=O)O > CC(C1=CC=C(C=C1)CC(C)C)C(=O)O > InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H > HEFNNWSXXWATRW-YHMJCDSICY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 2.6602 -3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -2.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 -3.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -3.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -2.8892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1478 -2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8085 -1.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8085 -4.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > 55844 > 3189 > 23189 > 640_GEOGSE_v1a > C15H13NO3 > 255.2686 > defined organic > parent > tested chemical > Ketorolac > 74103-06-3 > single chemical compound > 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid > C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O > C3=CC=CC=C3C(=O)C1=CC=C2N1CCC2C(=O)O > InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/f/h18H > OZWKMVRBQXNZKK-GPQMBLKYCT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 12 0 0 0 0 0 0 0 0999 V2000 3.8229 -3.9778 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -6.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 -8.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -6.0482 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5921 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -1.9889 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1056 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -5.2005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9400 -2.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 -4.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 -4.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -3.0486 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1297 -5.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 1 1 4 M CHG 1 4 -1 M CHG 1 8 -1 M CHG 1 12 -1 M CHG 1 16 -1 M END > 55845 > 21058 > 41058 > 641_GEOGSE_v1a > C8H12O8Pb > 443.3761 > organometallic > tested chemical > Lead (IV) Acetate > 546-67-8 > single chemical compound > lead(4+) tetraacetate > O=C(C)[O-].O=C(C)[O-].O=C(C)[O-].O=C(C)[O-].[Pb+4] > InChI=1/4C2H4O2.Pb/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4/f4C2H3O2.Pb/q4*-1;m > JEHCHYAKAXDFKV-XDSBQQJHCT > 20080429 > microarray > Treatment > GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 14 16 0 0 1 0 0 0 0 0999 V2000 2.0439 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -0.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -1.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -1.1310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3285 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.0646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -2.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0788 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 1 0 0 0 4 5 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55846 > 3206 > 23206 > 642_GEOGSE_v1a > C11H12N2S > 204.2914 > defined organic > parent > tested chemical > Levamisole > 14769-73-4 > single chemical compound > stereochem > (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole > N\1=C3/SCCN3C[C@@H]/1c2ccccc2 > N\1=C3/SCCN3C[C@@H]/1c2ccccc2 > InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 > HLFSDGLLUJUHTE-SNVBAGLBBU > 20080429 > microarray > Treatment > GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55847 > 40877 > 643_GEOGSE_v1a > no structure > no structure > Lipopolysaccharide E.Coli O55:B5 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 6.7418 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -7.5160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4419 -4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -2.1947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -1.3378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8937 -0.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -2.4352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -4.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -5.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -6.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -4.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -2.9237 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 55848 > 3225 > 23225 > 644_GEOGSE_v1a > C15H10Cl2N2O2 > 321.1581 > defined organic > parent > tested chemical > Lorazepam > 846-49-1 > single chemical compound > 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one > C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl > C1=C(Cl)C=C3C(=C1)NC(=O)C(O)N=C3C2=CC=CC=C2Cl > InChI=1/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/f/h18H > DIWRORZWFLOCLC-GPQMBLKYCT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 34 0 0 1 0 0 0 0 0999 V2000 3.4644 -5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -4.4007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9405 -2.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1928 -1.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7818 -4.4007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7818 -5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -3.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9405 -3.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6348 -6.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -1.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9652 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 -1.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5219 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5219 -3.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3632 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -7.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7040 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 -5.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -5.0561 0.0000 H 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 10 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 1 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 1 0 0 0 3 11 1 0 0 0 0 4 13 1 6 0 0 0 4 17 1 1 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 1 0 0 0 6 9 2 0 0 0 0 7 14 1 0 0 0 0 7 31 1 6 0 0 0 8 15 1 0 0 0 0 8 30 1 6 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 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 22 2 0 0 0 0 19 23 1 0 0 0 0 M END > 55849 > 20683 > 40683 > 645_GEOGSE_v1a > C24H32O4 > 384.5085 > defined organic > parent > tested chemical > Megestrol Acetate > 595-33-5 > single chemical compound > stereochem > 6-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate > O=C(C)O[C@@](CC3)([C@](C)=O)[C@]2(C)[C@]3([H])[C@]1([H])C=C(C)C([C@@](CC4)(C)[C@]([H])1CC2)=CC4=O > O=C(C)O[C@@](CC3)([C@](C)=O)[C@]2(C)[C@]3([H])[C@]1([H])C=C(C)C([C@@](CC4)(C)[C@]([H])1CC2)=CC4=O > InChI=1/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 > RQZAXGRLVPAYTJ-GQFGMJRRBF > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 2.2743 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -3.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -4.4228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -4.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -0.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -3.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 -5.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -5.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -4.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -2.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -0.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0685 -0.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2799 -2.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3142 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1142 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4285 -1.0286 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 3 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 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 10 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 18 19 2 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 2 0 0 0 0 22 23 1 0 0 0 0 M END > 55850 > 803 > 20803 > 646_GEOGSE_v1a > C14H13N3O4S2 > 351.4007 > defined organic > parent > tested chemical > Meloxicam > 71125-38-7 > single chemical compound > 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide > OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O > OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O > InChI=1/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/f/h16H > ZRVUJXDFFKFLMG-WYUMXYHSCR > 20080429 > microarray > Vehicle > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 15 0 0 1 0 0 0 0 0999 V2000 5.8744 -2.0211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0328 -1.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -1.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -1.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -4.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -3.0645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 -2.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -2.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 1 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 9 12 1 0 0 0 0 M END > 55851 > 3295 > 23295 > 647_GEOGSE_v1a > C10H13NO4 > 211.2145 > defined organic > parent > tested chemical > Methyldopa > 555-30-6 > single chemical compound > stereochem > 3-hydroxy-alpha-methyl-L-tyrosine > O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1 > O=C(O)[C@](N)(C)CC1=CC=C(O)C(O)=C1 > InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1/f/h14H > CJCSPKMFHVPWAR-RILOQBQWDC > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 1.6416 -5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -3.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -2.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -3.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9522 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2764 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9440 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2764 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2764 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9440 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -5.2750 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 6 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 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 13 1 0 0 0 0 11 12 2 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 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 M END > 55852 > 911 > 20911 > 648_GEOGSE_v1a > C20H22O3 > 310.3869 > defined organic > parent > tested chemical > Nafenopin > 3771-19-5 > single chemical compound > 2-methyl-2-{[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]oxy}propanoic acid > CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C > CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C > InChI=1/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/f/h21H > XJGBDJOMWKAZJS-PKSOQXRJCS > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 27 30 0 0 0 0 0 0 0 0999 V2000 6.0948 -2.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -3.4126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3187 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -4.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -5.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -5.7410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -1.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -1.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -3.6751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -5.7410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -6.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -6.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -6.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 -3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4135 -2.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -3.0246 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 4 1 0 0 0 0 3 14 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 13 19 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 26 27 2 0 0 0 0 M END > 55853 > 21155 > 41155 > 649_GEOGSE_v1a > C17H17ClN6O3 > 388.8083 > defined organic > parent > tested chemical > Zopiclone > 43200-80-2 > single chemical compound > 6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate > O=C1N(C3=NC=C(Cl)C=C3)C(OC(N4CCN(C)CC4)=O)C2=NC=CN=C12 > O=C1N(C3=NC=C(Cl)C=C3)C(OC(N4CCN(C)CC4)=O)C2=NC=CN=C12 > InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 > GBBSUAFBMRNDJC-UHFFFAOYAX > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 2.3043 -3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -1.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 -2.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1948 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 -3.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2958 -3.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4320 -4.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -3.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 -4.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 55854 > 3754 > 23754 > 650_GEOGSE_v1a > C15H14ClNO3 > 291.7296 > defined organic > parent > tested chemical > Zomepirac > 33369-31-2 > single chemical compound > {5-[(4-chlorophenyl)carbonyl]-1,4-dimethyl-1H-pyrrol-2-yl}acetic acid > C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2 > C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2 > InChI=1/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H > ZXVNMYWKKDOREA-GPQMBLKYCW > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 4.7048 -2.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -2.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.6866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -3.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.6133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -0.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -2.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 55855 > 2544 > 22544 > 651_GEOGSE_v1a > C4H6N4O3S2 > 222.2454 > defined organic > parent > tested chemical > Acetazolamide > 59-66-5 > single chemical compound > N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide > N1N=C(S(N)(=O)=O)SC=1NC(C)=O > N1N=C(S(N)(=O)=O)SC=1NC(C)=O > InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2 > BZKPWHYZMXOIDC-WQDBGGICCO > 20080429 > microarray > Treatment > GSE8858;GSE11826 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11826 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 2.6590 -4.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -3.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -2.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -1.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -3.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -4.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -5.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -5.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -6.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 55856 > 2579 > 22579 > 652_GEOGSE_v1a > C9H18N6 > 210.2794 > defined organic > parent > tested chemical > Altretamine > 645-05-6 > single chemical compound > N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine > N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C > N1=C(N(C)C)N=C(N(C)C)N=C1N(C)C > InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3 > UUVWYPNAQBNQJQ-UHFFFAOYAJ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 4.5879 4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8024 4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 7.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3904 6.2241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5133 6.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 6.9494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6410 8.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 7.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 6.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 9.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 5.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 21 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 6 5 1 0 0 0 0 10 7 2 0 0 0 0 9 8 1 0 0 0 0 11 9 2 0 0 0 0 11 10 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 19 12 1 0 0 0 0 14 13 1 0 0 0 0 17 13 1 0 0 0 0 13 21 1 6 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 18 15 1 0 0 0 0 20 16 1 0 0 0 0 19 18 1 0 0 0 0 M END > 55857 > 113 > 20113 > 653_GEOGSE_v1a > C17H23NO3 > 289.3694 > defined organic > parent > tested chemical > Atropine > 51-55-8 > single chemical compound > stereochem > (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate > O=C(O[C@@H]2C[C@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1 > O=C(O[C@@H]2C[C@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1 > InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? > RKUNBYITZUJHSG-SPUOUPEWBZ > 20080815 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.3032 -5.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -1.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -3.9891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0611 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -3.9891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > 55858 > 1342 > 21342 > 654_GEOGSE_v1a > C12H6Cl4O2S > 356.0518 > defined organic > parent > tested chemical > Bithionol > 97-18-7 > single chemical compound > 2,2'-thiobis(4,6-dichlorophenol) > OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl > OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl > InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H > JFIOVJDNOJYLKP-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 8.0636 -2.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -1.3345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 -1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 -3.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -3.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -3.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -2.6597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -3.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > 55859 > 910 > 20910 > 655_GEOGSE_v1a > C6H14O6S2 > 246.3018 > defined organic > parent > tested chemical > Busulfan > 55-98-1 > single chemical compound > butane-1,4-diyl dimethanesulfonate > O(S(=O)(=O)C)CCCCOS(=O)(C)=O > O(S(=O)(=O)C)CCCCOS(=O)(C)=O > InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 > COVZYZSDYWQREU-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 1.9982 -5.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -4.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -4.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -5.7596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -5.7596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55860 > 2743 > 22743 > 656_GEOGSE_v1a > C5H9Cl2N3O2 > 214.0499 > defined organic > parent > tested chemical > Carmustine > 154-93-8 > single chemical compound > 1,3-bis(2-chloroethyl)-1-nitrosourea > N(C(=O)NCCCl)(N=O)CCCl > N(C(=O)NCCCl)(N=O)CCCl > InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H > DLGOEMSEDOSKAD-FZOZFQFYCY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 9.9785 -2.3050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -4.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -5.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -5.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -5.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -5.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -4.6101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 55861 > 263 > 20263 > 657_GEOGSE_v1a > C14H19Cl2NO2 > 304.2122 > defined organic > parent > tested chemical > Chlorambucil > 305-03-3 > single chemical compound > 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid > ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl > ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl > InChI=1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H > JCKYGMPEJWAADB-GPQMBLKYCN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 58 65 0 0 1 0 0 0 0 0999 V2000 13.6719 -8.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5326 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3933 -8.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5326 -6.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2539 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3933 -6.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2539 -6.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1146 -6.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9753 -6.9955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9753 -8.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -6.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -8.9779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6966 -6.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6966 -8.3399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5573 -8.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2787 -8.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -6.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2787 -6.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1393 -6.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1146 -8.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -6.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 -10.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3933 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8112 -8.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8112 -6.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9506 -8.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9506 -6.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0899 -8.3399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0899 -7.0183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2292 -8.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3686 -8.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2292 -6.3574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.3686 -6.9955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2292 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3686 -4.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5079 -6.3574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5079 -5.0586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7865 -6.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6472 -4.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7865 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6472 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5762 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6954 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9864 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3080 -1.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0899 -5.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0899 -9.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2292 -7.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3686 -5.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5079 -7.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5079 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1889 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3686 -3.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 29 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 6 0 0 0 6 7 1 0 0 0 0 6 28 1 1 0 0 0 7 8 1 6 0 0 0 9 8 1 6 0 0 0 9 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 14 1 0 0 0 0 12 27 1 6 0 0 0 13 14 1 0 0 0 0 13 23 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 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 19 25 1 6 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 24 1 6 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 1 0 0 0 34 37 1 0 0 0 0 34 51 1 1 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 37 53 1 6 0 0 0 38 41 1 0 0 0 0 38 54 1 1 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 58 1 1 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 41 55 1 1 0 0 0 42 44 1 0 0 0 0 42 56 1 1 0 0 0 43 45 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 1 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 49 57 2 0 0 0 0 M END > 55862 > 2934 > 22934 > 658_GEOGSE_v1a > C41H64O14 > 780.9385 > defined organic > parent > tested chemical > Digoxin > 20830-75-5 > single chemical compound > stereochem; tautomers > (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide > O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7 > O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)[C@H](O)C[C@H]3[C@H]8CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]7O[C@H](C)[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O6)[C@@H](O)C7 > InChI=1/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 > LTMHDMANZUZIPE-PUGKRICDBP > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 6.9145 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -1.3269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -3.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2158 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 -5.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2158 -5.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -3.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -3.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -5.9815 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 13 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 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 55863 > 2984 > 22984 > 659_GEOGSE_v1a > C15H17FN4O3 > 320.3189 > defined organic > parent > tested chemical > Enoxacin > 74011-58-8 > single chemical compound > 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid > C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC > C2(F)=C(N1CCNCC1)N=C3C(=C2)C(=O)C(C(O)=O)=CN3CC > InChI=1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/f/h22H > IDYZIJYBMGIQMJ-QWOVJGMICA > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 30 33 0 0 0 0 0 0 0 0999 V2000 7.3181 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3139 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -3.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3139 -4.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -4.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 -5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -5.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 -6.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -6.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -5.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -6.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -4.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 -4.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3098 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9750 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3098 -1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3056 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9709 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3056 -4.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9709 -5.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8218 -6.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 -5.0954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.6362 -6.9098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9750 -4.6116 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 22 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 20 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 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > 55864 > 3068 > 23068 > 660_GEOGSE_v1a > C22H26F3N3OS > 437.5215 > defined organic > parent > tested chemical > Fluphenazine > 69-23-8 > single chemical compound > 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol > C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4 > C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(F)(F)F)=C4 > InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 > PLDUPXSUYLZYBN-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 5.8349 -1.0293 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -2.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.9916 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.6146 -4.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -5.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -5.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55865 > 760 > 20760 > 661_GEOGSE_v1a > C7H15Cl2N2O2P > 261.086 > defined organic > parent > tested chemical > Ifosfamide > 3778-73-2 > single chemical compound > N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide > ClCCN[P]1(=O)OCCCN1CCCl > ClCCN[P]1(=O)OCCCN1CCCl > InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H > HOMGKSMUEGBAAB-KZFATGLACG > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 8.6509 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -2.3098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -3.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.9731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -3.6357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6933 -0.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6933 -1.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0145 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 18 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 55866 > 3201 > 23201 > 662_GEOGSE_v1a > C12H9F3N2O2 > 270.2073 > defined organic > parent > tested chemical > Leflunomide > 75706-12-6 > single chemical compound > 5-methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide > C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C > C2(C(=O)NC1=CC=C(C(F)(F)F)C=C1)C=NOC=2C > InChI=1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H > VHOGYURTWQBHIL-HCKMINDGCZ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 8.6443 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -2.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4577 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55867 > 3222 > 23222 > 663_GEOGSE_v1a > C9H16ClN3O2 > 233.6952 > defined organic > parent > tested chemical > Lomustine > 13010-47-4 > single chemical compound > 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea > C1CCC(NC(=O)N(N=O)CCCl)CC1 > C1CCC(NC(=O)N(N=O)CCCl)CC1 > InChI=1/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/f/h11H > GQYIWUVLTXOXAJ-WXRBYKJCCV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.3063 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -4.6526 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1492 -3.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -6.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -7.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -4.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -4.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -6.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -5.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 55868 > 3329 > 23329 > 664_GEOGSE_v1a > C15H15NO2S > 273.3501 > defined organic > parent > tested chemical > Modafinil > 68693-11-8 > single chemical compound > 2-[(diphenylmethyl)sulfinyl]acetamide > C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2 > C2=CC=CC(C(S(=O)CC(N)=O)C1=CC=CC=C1)=C2 > InChI=1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/f/h16H2 > YFGHCGITMMYXAQ-ZHLVXTBQCM > 20080429 > microarray > Treatment > GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 18 0 0 1 0 0 0 0 0999 V2000 6.9139 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 -1.3288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6092 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2185 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -3.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -3.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3812 -1.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -3.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 4 16 1 6 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 15 17 1 0 0 0 0 M END > 55869 > 20686 > 40686 > 665_GEOGSE_v1a > C14H14O3 > 230.2592 > defined organic > parent > tested chemical > Naproxen > 22204-53-1 > single chemical compound > stereochem > (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid > O=C(O)[C@@H](C)C1=CC=C(C=C2OC)C(C=C2)=C1 > O=C(O)[C@@H](C)C1=CC=C(C=C2OC)C(C=C2)=C1 > InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1/f/h15H > CMWTZPSULFXXJA-GTNTULIADS > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 23 0 0 1 0 0 0 0 0999 V2000 11.1304 -1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1304 -3.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0721 -1.2164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0721 -3.6493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0016 -1.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0016 -3.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1644 -3.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 -4.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 -3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -1.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -1.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2089 -3.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1627 -1.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -3.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0923 -1.8247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0923 -3.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2672 -3.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -4.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -3.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8247 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 2 4 1 0 0 0 0 2 7 1 1 0 0 0 3 5 1 0 0 0 0 3 11 1 1 0 0 0 4 6 1 0 0 0 0 4 8 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 6 0 0 0 6 9 1 1 0 0 0 12 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 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 M END > 55870 > 3358 > 41073 > 666_GEOGSE_v1a > C12H26N4O6 > 322.358 > defined organic > parent > representative component in mixture > Neomycin > 1404-04-2 > mixture or formulation > mixture of neomycins; structure shown neomycin A [3947-65-7]; stereochem > (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside > N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N > N[C@H]2C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]2O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N > InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 > SYJXFKPQNSDJLI-HKEUSBCWBS > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 20 23 0 0 0 0 0 0 0 0999 V2000 3.7336 -2.4616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -2.1399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -5.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -5.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -6.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -6.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 M END > 55871 > 10787 > 31797 > 667_GEOGSE_v1a > C15H14N4O > 266.2979 > defined organic > parent > tested chemical > Nevirapine > 129618-40-2 > single chemical compound > 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one > O=C2C1=CC=CN=C1N(C3CC3)C(N=CC=C4C)=C4N2 > O=C2C1=CC=CN=C1N(C3CC3)C(N=CC=C4C)=C4N2 > InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H > NQDJXKOVJZTUJA-GPQMBLKYCB > 20080429 > microarray > Treatment > GSE8858;GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.2929 -1.1582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -7.1683 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1582 -1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -5.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -7.8256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4511 -3.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -2.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -3.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -5.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 -5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 9 16 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 55872 > 17250 > 37250 > 668_GEOGSE_v1a > C13H12N2O5S > 308.3098 > defined organic > parent > tested chemical > Nimesulide > 51803-78-2 > single chemical compound > N-(4-nitro-2-phenoxyphenyl)methanesulfonamide > [O-][N+](C1=CC=C(C(OC2=CC=CC=C2)=C1)NS(=O)(C)=O)=O > [O-][N+](C1=CC=C(C(OC2=CC=CC=C2)=C1)NS(=O)(C)=O)=O > InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 > HYWYRSMBCFDLJT-UHFFFAOYAR > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 28 29 0 0 0 0 0 0 0 0999 V2000 6.6808 -4.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -6.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -6.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -6.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -4.1525 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6776 -5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -4.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -7.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -7.4885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5659 -8.2961 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5818 -8.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -2.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -0.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -2.8620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -2.8620 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 28 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 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 26 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > 55873 > 3371 > 23371 > 669_GEOGSE_v1a > C20H24N2O6 > 388.4144 > defined organic > parent > tested chemical > Nisoldipine > 63675-72-9 > single chemical compound > tautomers > methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate > C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2 > C2(C)=C(C(=O)OC)C(C1=CC=CC=C1N(=O)=O)C(C(=O)OCC(C)C)=C(C)N2 > InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 > VKQFCGNPDRICFG-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 6.9121 -1.7199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9121 -3.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4724 -5.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -3.7118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6153 -3.0478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4724 -3.7118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1639 -1.3280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3403 -5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5245 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -5.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 -3.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8851 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -5.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9476 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -4.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -4.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -2.3838 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 10 1 0 0 0 0 1 22 1 1 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 6 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 1 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 6 0 0 0 6 15 1 0 0 0 0 6 26 1 1 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 1 0 0 0 8 17 1 0 0 0 0 9 14 3 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 15 20 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 M END > 55874 > 3380 > 23380 > 670_GEOGSE_v1a > C20H26O2 > 298.4192 > defined organic > parent > tested chemical > Norethindirone > 68-22-4 > single chemical compound > stereochem > (17beta)-17-ethynyl-17-hydroxyestr-4-en-3-one > [C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C > [C@@]42([C@H]([C@@H]1CCC=3[C@@H]([C@H]1CC2)CCC(C=3)=O)CC[C@]4(C#C)O)C > InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 > VIKNJXKGJWUCNN-XGXHKTLJBN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 9 8 0 0 1 0 0 0 0 0999 V2000 2.3173 -1.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4644 -1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 -3.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 6 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > 55875 > 17069 > 37069 > 671_GEOGSE_v1a > C5H11NO2S > 149.2113 > defined organic > parent > tested chemical > Penicillamine > 52-67-5 > single chemical compound > stereochem > 3-mercapto-D-valine > O=C(O)[C@H](N)C(C)(C)S > O=C(O)[C@H](N)C(C)(C)S > InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H > VVNCNSJFMMFHPL-GFBCBKCJDA > 20080429 > microarray > Treatment > GSE8858;GSE8858;GSE2825 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2825 $$$$ 14 16 0 0 0 0 0 0 0 0999 V2000 3.4545 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -2.6600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55876 > 1126 > 21126 > 672_GEOGSE_v1a > C12H9NS > 199.2716 > defined organic > parent > tested chemical > Phenothiazine > 92-84-2 > single chemical compound > 10H-phenothiazine > N1C2=C(C=CC=C2)SC3=CC=CC=C13 > N1C2=C(C=CC=C2)SC3=CC=CC=C13 > InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H > WJFKNYWRSNBZNX-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 1.0752 -4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -3.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 -3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 -4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -4.8676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -6.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4450 -3.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7743 -4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 -6.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -6.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -5.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 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 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55877 > 3567 > 23567 > 673_GEOGSE_v1a > C17H14O4S > 314.3557 > defined organic > parent > tested chemical > Rofecoxib > 162011-90-7 > single chemical compound > 4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one > C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3 > C3(=O)C(C1=CC=CC=C1)=C(C2C=CC(S(=O)(=O)C)=CC=2)CO3 > InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 > RZJQGNCSTQAWON-UHFFFAOYAR > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 33 36 0 0 0 0 0 0 0 0999 V2000 9.6750 -4.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -7.9125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -6.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -9.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -8.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -9.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -8.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -7.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -8.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2750 -6.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2126 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5001 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0250 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3126 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2625 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 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 25 1 0 0 0 0 2 3 1 0 0 0 0 2 22 2 0 0 0 0 3 4 2 0 0 0 0 3 18 1 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 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 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 11 12 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 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 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 55878 > 3579 > 23579 > 674_GEOGSE_v1a > C22H30N6O4S > 474.5764 > defined organic > parent > tested chemical > Sildenafil > 139755-83-2 > single chemical compound > 5-{2-(ethyloxy)-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one > N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC > N3C(C2=CC(S(=O)(=O)N1CCN(C)CC1)=CC=C2OCC)=NC4=C(C3=O)N(C)N=C4CCC > InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)/f/h24H > BNRNXUUZRGQAQC-LQFNOIFHCL > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 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 > 55879 > 3581 > 23581 > 675_GEOGSE_v1a > C25H38O5 > 418.5662 > defined organic > parent > tested chemical > Simvastatin > 79902-63-9 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > RYMZZMVNJRMUDD-HGQWONQEBD > 20080429 > microarray > Treatment > GSE8858;GSE1871;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1871;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 28 31 0 0 1 0 0 0 0 0999 V2000 6.9092 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -3.3279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7286 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3637 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5153 -5.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3637 -7.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -7.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -3.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -1.9921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -3.3279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -3.3279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1515 -1.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.3243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4546 -1.9921 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 0.0000 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -5.9879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -7.3122 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 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 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 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 27 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 1 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 21 26 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 M END > 55880 > 3590 > 23590 > 676_GEOGSE_v1a > C19H22F2N4O3 > 392.3998 > defined organic > parent > tested chemical > Sparfloxacin > 110871-86-8 > single chemical compound > stereochem; mixture of (3S,5S) and(3R,5R) [111542-93-9] > 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid > c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N > c13c(C(\C(=C/N1C2CC2)C(O)=O)=O)c(c(c(c3F)N4C[C@@H](N[C@@H](C4)C)C)F)N > InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+/f/h27H > DZZWHBIBMUVIIW-JLDXHAFDDQ > 20080429 > microarray > Reference > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.3037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -2.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -3.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -3.3289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9111 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3667 -3.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5186 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 -1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9111 -1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 55881 > 3608 > 23608 > 677_GEOGSE_v1a > C12H14N4O4S > 310.329 > defined organic > parent > tested chemical > Sulfadoxine > 2447-57-6 > single chemical compound > 4-amino-N-[5,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide > C2=C(N)C=CC(S(=O)(=O)NC1=C(OC)C(OC)=NC=N1)=C2 > C2=C(N)C=CC(S(=O)(=O)NC1=C(OC)C(OC)=NC=N1)=C2 > InChI=1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H > PJSFRIWCGOHTNF-WYUMXYHSCN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 9.0793 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 -5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3246 -4.6255 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.6681 -3.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2693 -5.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 -6.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 -6.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 -5.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -6.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -4.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 -3.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -2.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -1.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -6.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -6.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8156 -4.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 25 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 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 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 2 0 0 0 0 18 24 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 24 2 0 0 0 0 M END > 55882 > 3624 > 23624 > 678_GEOGSE_v1a > C20H17FO3S > 356.4106 > defined organic > parent > tested chemical > Sulindac > 38194-50-2 > single chemical compound > stereochem > [(1E)-5-fluoro-2-methyl-1-{[4-(methylsulfinyl)phenyl]methylidene}-1H-inden-3-yl]acetic acid > C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3 > C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3 > InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+/f/h22H > MLKXDPUZXIRXEP-VHKGTHMQDT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 3.4640 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -3.9918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -3.7389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -1.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > 55883 > 3652 > 23652 > 679_GEOGSE_v1a > C5H5N5S > 167.1917 > defined organic > parent > tested chemical > Thioguanine > 154-42-7 > single chemical compound > tautomers > 2-amino-1,7-dihydro-6H-purine-6-thione > S=C1C2=C(N=CN2)N=C(N)N1 > S=C1C2=C(N=CN2)N=C(N)N1 > InChI=1/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,10H,6H2 > WYWHKKSPHMUBEB-CQCWYMDMCX > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.9346 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 -1.1572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6129 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -4.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6129 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 55884 > 20766 > 40766 > 680_GEOGSE_v1a > C11H16N2O > 192.2575 > defined organic > parent > tested chemical > Tocainide > 41708-72-9 > single chemical compound > N-(2,6-dimethylphenyl)alaninamide > O=C(C(C)N)NC1=C(C)C=CC=C1C > O=C(C(C)N)NC1=C(C)C=CC=C1C > InChI=1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H > BUJAGSGYPOAWEI-NDKGDYFDCN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 8.6464 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -4.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -6.9060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -5.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -8.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -6.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -4.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -5.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -8.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -8.0601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3072 -6.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 -5.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 55885 > 3690 > 23690 > 681_GEOGSE_v1a > C16H20N4O3S > 348.42 > defined organic > parent > tested chemical > Torsemide > 56211-40-6 > single chemical compound > N-{[(1-methylethyl)amino]carbonyl}-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide > C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1 > C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1 > InChI=1/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)/f/h18-20H > NGBFQHCMQULJNZ-KGASAFGOCG > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 19 0 0 0 0 0 0 0 0999 V2000 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 13 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 55886 > 18 > 39227 > 682_GEOGSE_v1a > C15H13NO > 223.2698 > defined organic > parent > tested chemical > 2-Acetylaminofluorene > 53-96-3 > single chemical compound > N-9H-fluoren-2-ylacetamide > C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O > C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O > InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H > CZIHNRWJTSTCEX-WYUMXYHSCF > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 7.3182 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -2.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3150 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -1.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 -3.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -2.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3150 -3.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -3.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 -0.0300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -3.4844 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1681 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 -4.6325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 11 20 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 M END > 55887 > 20767 > 40767 > 683_GEOGSE_v1a > C13H7Cl4NO2 > 351.0122 > defined organic > parent > tested chemical > 3,3',4',5-Tetrachlorosalicylanilide > 1154-59-2 > single chemical compound > 3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide > O=C(NC2=CC=C(Cl)C(Cl)=C2)C1=C(O)C(Cl)=CC(Cl)=C1 > O=C(NC2=CC=C(Cl)C(Cl)=C2)C1=C(O)C(Cl)=CC(Cl)=C1 > InChI=1/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)/f/h18H > SJQBHPJLLIJASD-GPQMBLKYCH > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 6.9094 -2.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 55888 > 2089 > 22089 > 684_GEOGSE_v1a > C8H9NO2 > 151.1626 > defined organic > parent > tested chemical > 3-Acetamidophenol > 621-42-1 > single chemical compound > N-(3-hydroxyphenyl)acetamide > OC1=CC(NC(=O)C)=CC=C1 > OC1=CC(NC(=O)C)=CC=C1 > InChI=1/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)/f/h9H > QLNWXBAGRTUKKI-BGGKNDAXCL > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 8.0570 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2080 -2.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 M END > 55889 > 2422 > 22422 > 685_GEOGSE_v1a > C13H14N2 > 198.2637 > defined organic > parent > tested chemical > 4,4'-Methylenedianiline > 101-77-9 > single chemical compound > 4,4'-methylenedianiline > C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N > C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N > InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 > YBRVSVVVWCFQMG-UHFFFAOYAE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 9.3099 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55890 > 2312 > 22312 > 686_GEOGSE_v1a > C14H22O > 206.3239 > defined organic > parent > tested chemical > 4-Octylphenol > 1806-26-4 > single chemical compound > 4-octylphenol > OC1=CC=C(CCCCCCCC)C=C1 > OC1=CC=C(CCCCCCCC)C=C1 > InChI=1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 > NTDQQZYCCIDJRK-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 10 11 0 0 0 0 0 0 0 0999 V2000 3.4557 -4.0992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.0992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.1394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 55891 > 810 > 20810 > 687_GEOGSE_v1a > C5H4N4S > 152.1771 > defined organic > parent > tested chemical > 6-Mercaptopurine > 50-44-2 > single chemical compound > tautomers > 1,9-dihydro-6H-purine-6-thione > S=C1NC=NC2=C1N=CN2 > S=C1NC=NC2=C1N=CN2 > InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h7,9H > GLVAUDGFNGKCSF-AUDIXQRPCF > 20080429 > microarray > Treatment > GSE8858;GSE11582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11582 $$$$ 22 25 0 0 0 0 0 0 0 0999 V2000 6.7474 -5.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -7.4409 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -5.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -3.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7474 -4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -2.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -3.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 -4.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -5.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -6.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 -6.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 -4.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 -0.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 -1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1589 -2.2274 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 4 1 0 0 0 0 4 5 2 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 6 8 1 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 9 19 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 17 18 2 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 M END > 55892 > 2577 > 22577 > 688_GEOGSE_v1a > C17H13ClN4 > 308.7649 > defined organic > parent > tested chemical > Alprazolam > 28981-97-7 > single chemical compound > 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine > C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C > C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4C > InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 > VREFGVBLTWBCJP-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -1.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -2.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -2.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 55893 > 2117 > 22117 > 689_GEOGSE_v1a > C10H17N > 151.2487 > defined organic > parent > tested chemical > Amantadine > 768-94-5 > single chemical compound > adamantan-1-amine > NC13CC(CC(C3)C2)CC2C1 > NC13CC(CC(C3)C2)CC2C1 > InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 > DKNWSYNQZKUICI-UHFFFAOYAJ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 2.3037 -3.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.4865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7639 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 -2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6933 -2.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -2.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -3.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55894 > 2589 > 22589 > 690_GEOGSE_v1a > C13H16N2O2 > 232.2783 > defined organic > parent > tested chemical > Aminoglutethimide > 125-84-8 > single chemical compound > 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione > N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O > N2C(=O)CCC(C1=CC=C(N)C=C1)(CC)C2=O > InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/f/h15H > ROBVIMPUHSLWNV-YAQRNVERCR > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 27 0 0 1 0 0 0 0 0999 V2000 4.3963 -3.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2563 -4.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6067 -4.2636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2563 -5.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 -3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -6.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -2.1318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3119 -2.6784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6067 -5.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4754 -2.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 -3.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -1.4290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8561 -2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -7.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 -6.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 -5.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -5.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -4.5681 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 8 1 0 0 0 0 2 4 1 6 0 0 0 2 6 1 0 0 0 0 2 22 1 1 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 6 0 0 0 9 11 1 6 0 0 0 9 18 1 1 0 0 0 9 16 1 0 0 0 0 10 19 1 1 0 0 0 10 21 1 6 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 6 0 0 0 M END > 55895 > 20652 > 40652 > 691_GEOGSE_v1a > C15H22O5 > 282.3322 > defined organic > parent > tested chemical > Artemisinin > 63968-64-9 > single chemical compound > stereochem > (5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one > O=C1O[C@@]2([H])[C@@](OO[C@@]3(C)O2)([C@@]4([H])CC3)[C@](CC[C@H]4C)([H])[C@]([H])1C > O=C1O[C@@]2([H])[C@@](OO[C@@]3(C)O2)([C@@]4([H])CC3)[C@](CC[C@H]4C)([H])[C@]([H])1C > InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15?/m1/s1 > BLUAFEHZUWYNDE-VUDJGEMNBR > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 26 27 0 0 0 0 0 0 0 0999 V2000 13.8177 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6729 -5.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9785 -5.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8177 -7.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6729 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9785 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1233 -5.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9785 -7.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6729 -7.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5120 -3.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8177 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3673 -3.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2064 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2064 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -1.9993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9993 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 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 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 11 2 0 0 0 0 10 12 2 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 15 17 2 0 0 0 0 16 18 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 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 55896 > 20653 > 40653 > 692_GEOGSE_v1a > C17H15N3O6 > 357.3175 > defined organic > parent > tested chemical > Balsalazide > 80573-04-2 > single chemical compound > stereochem > 5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid > OC(C=C2)=C(C(O)=O)C=C2/N=N/C1=CC=C(C(NCCC(O)=O)=O)C=C1 > OC(C=C2)=C(C(O)=O)C=C2/N=N/C1=CC=C(C(NCCC(O)=O)=O)C=C1 > InChI=1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+/f/h18,22,25H > IPOKCKJONYRRHP-RIXHJZRRDE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 3.3259 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -3.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55897 > 1804 > 21804 > 693_GEOGSE_v1a > C9H11NO2 > 165.1891 > defined organic > parent > tested chemical > Benzocaine > 94-09-7 > single chemical compound > ethyl 4-aminobenzoate > C1=CC(N)=CC=C1C(=O)OCC > C1=CC(N)=CC=C1C(=O)OCC > InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 > BLFLLBZGZJTVJG-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 31 35 0 0 1 0 0 0 0 0999 V2000 11.5497 -1.7121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5497 -3.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4219 -3.6959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2806 -3.0437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1120 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -5.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 -5.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4219 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2806 -1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4219 -5.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8134 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -5.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 -3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8134 -1.2909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9842 -5.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2806 -5.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -5.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -3.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -5.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5879 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5497 -0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2482 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -7.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -5.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -7.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4219 -2.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5497 -4.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2806 -4.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 22 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 6 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 1 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 6 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 1 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 M END > 55898 > 2998 > 22998 > 694_GEOGSE_v1a > C25H28O3 > 376.488 > defined organic > parent > tested chemical > beta-Estradiol 3-Benzoate > 50-50-0 > single chemical compound > stereochem > (17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate > O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5 > O=c(Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3)c5ccccc5 > InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 > UYIFTLBWAOGQBI-BZDYCCQFBH > 20080429 > microarray > Treatment > GSE8858;GSE4782 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4782 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 4.6035 -1.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -1.3390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4509 -3.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -3.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 55899 > 20656 > 40656 > 695_GEOGSE_v1a > C6H11BrN2O2 > 223.0677 > defined organic > parent > tested chemical > Bromisovalum > 496-67-3 > single chemical compound > 2-bromo-N-carbamoyl-3-methylbutanamide > O=C(C(C(C)C)Br)NC(N)=O > O=C(C(C(C)C)Br)NC(N)=O > InChI=1/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/f/h9H,8H2 > CMCCHHWTTBEZNM-ZLUQDFOACA > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 1.3219 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -1.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6315 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2980 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6315 -4.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2983 -4.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -4.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -3.4572 0.0000 C 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 9 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 11 12 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 2 0 0 0 0 15 19 1 0 0 0 0 16 17 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 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 55900 > 20657 > 40657 > 696_GEOGSE_v1a > C23H27N > 317.4672 > defined organic > parent > tested chemical > Butenafine > 101828-21-1 > single chemical compound > 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine > CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC3=C2C=CC=C3)C > CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC3=C2C=CC=C3)C > InChI=1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 > ABJKWBDEJIDSJZ-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 22 0 0 0 0 0 0 0 0999 V2000 2.7504 -3.4547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4234 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -6.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -6.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 -5.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -5.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -5.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 -3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6113 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 14 17 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 19 20 1 0 0 0 0 M END > 55901 > 13307 > 33307 > 697_GEOGSE_v1a > C21H38BrN > 384.4371 > defined organic > salt Br > tested chemical > Cetylpyridinium Bromide > 140-72-7 > single chemical compound > ammonium; parent [7773-52-6] > 1-hexadecylpyridinium bromide > CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-] > CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 > InChI=1/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1/fC21H38N.Br/h;1h/qm;-1 > DVBJBNKEBPCGSY-ORTPFJCACY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 34 37 0 0 1 0 0 0 0 0999 V2000 6.7739 -2.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4271 -3.9578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2981 -4.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7739 -3.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6068 -4.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6068 -2.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2981 -5.9620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4271 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 -5.9620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0170 -2.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4271 -6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 -4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -3.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 -3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8733 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -6.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2792 -0.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7676 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 -0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -6.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5287 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -4.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -5.9493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2981 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6851 -2.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 -5.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -7.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -5.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -3.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 -3.5392 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 10 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 32 1 6 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 26 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 9 1 0 0 0 0 5 33 1 1 0 0 0 6 8 1 0 0 0 0 6 20 1 6 0 0 0 7 16 1 0 0 0 0 7 31 1 1 0 0 0 7 11 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 6 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 6 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 15 22 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 6 0 0 0 19 22 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 6 0 0 0 M END > 55902 > 20660 > 40660 > 698_GEOGSE_v1a > C24H40O5 > 408.5714 > defined organic > parent > tested chemical > Cholic Acid > 81-25-4 > single chemical compound > stereochem > (3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid > O=C(O)CC[C@@H](C)[C@]4([H])[C@]1(C)[C@](CC4)([H])[C@@]([C@H](O)C3)([H])[C@]([C@]2(C)[C@@]3([H])C[C@H](O)CC2)([H])C[C@@H]1O > O=C(O)CC[C@@H](C)[C@]4([H])[C@]1(C)[C@](CC4)([H])[C@@]([C@H](O)C3)([H])[C@]([C@]2(C)[C@@]3([H])C[C@H](O)CC2)([H])C[C@@H]1O > InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H > BHQCQFFYRZLCQQ-NQEZNTFZDD > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 2.8148 -2.4384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -5.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -6.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -6.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -4.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -2.9212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 -2.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -5.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -6.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -7.5198 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4432 -8.1826 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7425 -8.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -5.5233 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 2 3 1 0 0 0 0 2 10 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 8 9 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 16 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 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 55903 > 2845 > 22845 > 699_GEOGSE_v1a > C15H10ClN3O3 > 315.7112 > defined organic > parent > tested chemical > Clonazepam > 1622-61-3 > single chemical compound > 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one > N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3 > N2=C(C1=CC=CC=C1Cl)C3=C(NC(=O)C2)C=CC(N(=O)=O)=C3 > InChI=1/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)/f/h18H > DGBIGWXXNGSACT-GPQMBLKYCY > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 30 32 0 0 0 0 0 0 0 0999 V2000 3.4541 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1960 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -5.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -2.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1960 -4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -5.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 -2.6616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3474 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -5.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -6.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -6.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4987 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -7.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -3.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4987 -4.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6501 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -1.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6653 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8015 -4.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -8.6727 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 13.8015 -3.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6501 -5.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9528 -5.3232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -6.6690 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 16 2 0 0 0 0 2 5 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 7 2 0 0 0 0 4 10 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 13 2 0 0 0 0 10 23 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 14 3 0 0 0 0 13 30 1 0 0 0 0 15 18 2 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 26 1 0 0 0 0 20 28 2 0 0 0 0 21 27 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 25 28 1 0 0 0 0 M END > 55904 > 20662 > 40662 > 700_GEOGSE_v1a > C22H14Cl2I2N2O2 > 663.0737 > defined organic > parent > tested chemical > Closantel > 57808-65-8 > single chemical compound > N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide > N#CC(C(C=C3)=CC=C3Cl)C(C=C2C)=C(Cl)C=C2NC(C1=CC(I)=CC(I)=C1O)=O > N#CC(C(C=C3)=CC=C3Cl)C(C=C2C)=C(Cl)C=C2NC(C1=CC(I)=CC(I)=C1O)=O > InChI=1/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/f/h28H > JMPFSEBWVLAJKM-LBOYIXSDCK > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 28 32 0 0 1 0 0 0 0 0999 V2000 4.3443 -5.0440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8219 -3.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3443 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -4.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0260 -5.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 -4.3965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0260 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -5.0754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1851 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -2.6734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -5.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -6.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -4.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -4.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4431 -2.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 -1.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -3.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8323 -5.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -5.7019 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 10 1 0 0 0 0 1 24 1 1 0 0 0 2 14 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 1 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 6 0 0 0 5 10 1 0 0 0 0 5 7 2 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 6 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 1 0 0 0 11 13 1 6 0 0 0 11 23 1 0 0 0 0 11 22 1 0 0 0 0 12 21 2 0 0 0 0 12 15 1 0 0 0 0 13 19 3 0 0 0 0 14 16 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 M END > 55905 > 2880 > 22880 > 701_GEOGSE_v1a > C22H27NO2 > 337.4553 > defined organic > parent > tested chemical > Danazol > 17230-88-5 > single chemical compound > stereochem > (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol > O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C > O[C@@]3(C#C)CC[C@H]2[C@@H]4CC/C1=C/c5oncc5C[C@]1(C)[C@H]4CC[C@@]23C > InChI=1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 > POZRVZJJTULAOH-LHZXLZLDBO > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 28 0 0 0 0 0 0 0 0999 V2000 5.7947 -5.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -4.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -5.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -5.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -6.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -3.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -3.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -1.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8675 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -4.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 -4.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1300 -4.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7778 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1300 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8675 -1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2198 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 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 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 10 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 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 55906 > 1729 > 21729 > 702_GEOGSE_v1a > C19H12O6 > 336.295 > defined organic > parent > tested chemical > Dicumarol > 66-76-2 > single chemical compound > tautomers > 3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one) > O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O > O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O > InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 > DOBMPNYZJYQDGZ-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 1.9952 -4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -2.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -3.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -4.6036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -5.7524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -3.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6372 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 55907 > 1322 > 21322 > 703_GEOGSE_v1a > C10H20N2S4 > 296.5392 > defined organic > parent > tested chemical > Disulfiram > 97-77-8 > single chemical compound > 1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane > S=C(N(CC)CC)SSC(=S)N(CC)CC > S=C(N(CC)CC)SSC(=S)N(CC)CC > InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 > AUZONCFQVSMFAP-UHFFFAOYAF > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.3043 -1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -3.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 -3.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 -3.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0756 -1.4652 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -3.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -2.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 -4.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3441 -2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2332 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5231 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8325 -0.4258 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 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 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 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 M END > 55908 > 20670 > 40670 > 704_GEOGSE_v1a > C15H13NO4S > 303.333 > defined organic > parent > tested chemical > Epalrestat > 82159-09-9 > single chemical compound > stereochem > {(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid > O=C2S\C(C(N2CC(O)=O)=O)=C/C(C)=C/C1=CC=CC=C1 > O=C2S\C(C(N2CC(O)=O)=O)=C/C(C)=C/C1=CC=CC=C1 > InChI=1/C15H13NO4S/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-/f/h17H > VHARQOHGADYUIA-XRMHKUHXDQ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 9.5490 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5466 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5514 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -4.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -2.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -4.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -4.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8908 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 23 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 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 M END > 55909 > 3058 > 23058 > 705_GEOGSE_v1a > C16H12FN3O3 > 313.2832 > defined organic > parent > tested chemical > Flubendazole > 31430-15-6 > single chemical compound > methyl {6-[(4-fluorophenyl)carbonyl]-1H-benzimidazol-2-yl}carbamate > C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3 > C3=C(F)C=CC(C(=O)C1=CC=C2C(=C1)NC(NC(=O)OC)=N2)=C3 > InChI=1/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/f/h19-20H > CPEUVMUXAHMANV-NPVYFSBICE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 26 0 0 1 0 0 0 0 0999 V2000 8.5490 -3.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5905 -4.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6358 -5.0665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9051 -5.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -4.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5127 -3.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -2.8099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9415 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -3.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3448 -4.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 -3.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -5.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -4.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -3.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 6 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 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 6 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 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 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 > 55910 > 3111 > 23111 > 706_GEOGSE_v1a > C18H24N4O > 312.4094 > defined organic > parent > tested chemical > Granisetron > 109889-09-0 > single chemical compound > stereochem > 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide > CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23 > CN4[C@@H]1CCC[C@H]4C[C@H](C1)NC(=O)c3nn(C)c2ccccc23 > InChI=1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-/f/h19H > MFWNKCLOYSRHCJ-FDTRTOLWDE > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 26 0 0 1 0 0 0 0 0999 V2000 6.2320 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -3.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2308 -2.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 -2.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1347 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4040 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 -4.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -4.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5857 -5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -0.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -4.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -5.8783 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -4.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -0.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 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 6 2 1 1 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 16 1 0 0 0 0 6 5 1 6 0 0 0 6 7 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 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 1 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 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 M END > 55911 > 674 > 20674 > 707_GEOGSE_v1a > C17H17ClO6 > 352.7663 > defined organic > parent > tested chemical > Griseofulvin > 126-07-8 > single chemical compound > stereochem > (2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione > O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O > O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O > InChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 > DDUHZTYCFQRHIY-RBHXEPJQBE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55912 > 702 > 20702 > 708_GEOGSE_v1a > H4N2 > 32.0452 > inorganic > tested chemical > Hydrazine > 302-01-2 > single chemical compound > hydrazine > NN > InChI=1/H4N2/c1-2/h1-2H2 > OAKJQQAXSVQMHS-UHFFFAOYAZ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 24 24 0 0 0 0 0 0 0 0999 V2000 2.2774 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -5.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -4.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2531 -1.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0972 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9412 -1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4733 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6120 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7680 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3174 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 7 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 24 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 > 55913 > 20678 > 40678 > 709_GEOGSE_v1a > C19H30O5 > 338.4385 > defined organic > parent > tested chemical > Idebenone > 58186-27-9 > single chemical compound > 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione > O=C1C(OC)=C(OC)C(C(C)=C1CCCCCCCCCCO)=O > O=C1C(OC)=C(OC)C(C(C)=C1CCCCCCCCCCO)=O > InChI=1/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 > JGPMMRGNQUBGND-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 8.0258 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 -4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -4.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -4.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1854 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -0.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -4.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -4.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3336 -2.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1854 -0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -2.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3336 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4818 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4818 -0.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END > 55914 > 20679 > 40679 > 710_GEOGSE_v1a > C18H16O3 > 280.3178 > defined organic > parent > tested chemical > Ipriflavone > 35212-22-7 > single chemical compound > 3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one > O=C1C(C3=CC=CC=C3)=COC2=C1C=CC(OC(C)C)=C2 > O=C1C(C3=CC=CC=C3)=COC2=C1C=CC(OC(C)C)=C2 > InChI=1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 > SFBODOKJTYAUCM-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 15 16 0 0 1 0 0 0 0 0999 V2000 2.1096 -6.3514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1228 -5.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -7.5309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -6.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7050 -7.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -3.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -3.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 1 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 M END > 55915 > 3194 > 23194 > 711_GEOGSE_v1a > C8H11N3O3S > 229.2562 > defined organic > parent > tested chemical > Lamivudine > 134678-17-4 > single chemical compound > stereochem > 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one > [C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO > [C@@H]1(O[C@H](CS1)N\2C(\N=C(/C=C/2)N)=O)CO > InChI=1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1/f/h9H2 > JTEGQNOMFQHVDC-JKGQTJJJDI > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 9.0802 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -1.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -4.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0802 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -1.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 -4.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2680 -4.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4216 -4.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 -0.6739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -4.6943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -1.9988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2680 -6.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 0.0000 0.0000 C 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 9.0687 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 7 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 15 23 1 0 0 0 0 15 21 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 M END > 55916 > 20680 > 40680 > 712_GEOGSE_v1a > C17H19F2N3O3 > 351.3479 > defined organic > parent > tested chemical > Lomefloxacin > 98079-51-7 > single chemical compound > 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid > O=C1C(C(O)=O)=CN(CC)C2=C1C=C(F)C(N3CC(C)NCC3)=C2F > O=C1C(C(O)=O)=CN(CC)C2=C1C=C(F)C(N3CC(C)NCC3)=C2F > InChI=1/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/f/h24H > ZEKZLJVOYLTDKK-LQFNOIFHCE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 22 24 0 0 0 0 0 0 0 0999 V2000 8.9558 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 -3.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1664 -1.2295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -2.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9618 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 -4.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2819 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9420 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6307 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 7 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 12 14 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 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 > 55917 > 20682 > 40682 > 713_GEOGSE_v1a > C16H13N3O3 > 295.2927 > defined organic > parent > tested chemical > Mebendazole > 31431-39-7 > single chemical compound > tautomers > methyl [5-(phenylcarbonyl)-1H-benzimidazol-2-yl]carbamate > O=C(OC)NC1=NC(C=C(C=C2)C(C3=CC=CC=C3)=O)=C2N1 > O=C(OC)NC1=NC(C=C(C=C2)C(C3=CC=CC=C3)=O)=C2N1 > InChI=1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/f/h17,19H > OPXLLQIJSORQAM-FQFUPTBWCI > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 8.0591 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -4.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -1.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -4.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 55918 > 3243 > 23243 > 714_GEOGSE_v1a > C15H15NO2 > 241.2851 > defined organic > parent > tested chemical > Mefenamic Acid > 61-68-7 > single chemical compound > 2-[(2,3-dimethylphenyl)amino]benzoic acid > C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O > C2=CC=CC(NC1=CC=CC(C)=C1C)=C2C(=O)O > InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H > HYYBABOKPJLUIN-HCKMINDGCV > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 10.1143 -1.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7715 -2.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7143 -3.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 -3.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5429 -2.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -2.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2929 -1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -4.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M END > 55919 > 2421 > 22421 > 715_GEOGSE_v1a > C13H16N2O2 > 232.2783 > defined organic > parent > tested chemical > Melatonin > 73-31-4 > single chemical compound > N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide > O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2 > O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2 > InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H > DRLFMBDRBRZALE-YHMJCDSICX > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 7.8775 -1.6364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8775 -2.9303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7485 -3.5772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7485 -4.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -5.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -4.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -2.9303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6322 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -2.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -4.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 -5.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -3.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 -1.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5139 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -4.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -4.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0742 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6852 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -5.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8838 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 17 1 0 0 0 0 1 19 1 1 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 6 0 0 0 23 24 3 0 0 0 0 25 26 1 0 0 0 0 M END > 55920 > 814 > 20814 > 716_GEOGSE_v1a > C21H26O2 > 310.4299 > defined organic > parent > tested chemical > Mestranol > 72-33-3 > single chemical compound > stereochem > (17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol > COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3 > COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3 > InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 > IMSSROKUHAOUJS-MJCUULBUBS > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 17 0 0 0 0 0 0 0 0999 V2000 9.2079 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3576 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3576 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 -4.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -1.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -1.9887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5988 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -1.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -3.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 55921 > 3286 > 23286 > 717_GEOGSE_v1a > C11H15NO5 > 241.2405 > defined organic > parent > tested chemical > Methocarbamol > 532-03-6 > single chemical compound > 2-hydroxy-3-{[2-(methyloxy)phenyl]oxy}propyl carbamate > C1(OC)=CC=CC=C1OCC(O)COC(N)=O > C1(OC)=CC=CC=C1OCC(O)COC(N)=O > InChI=1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/f/h12H2 > GNXFOGHNGIVQEH-GAJRPKRDCZ > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 55922 > 5659 > 25659 > 718_GEOGSE_v1a > C8H8O3 > 152.1473 > defined organic > parent > tested chemical > Methyl Salicylate > 119-36-8 > single chemical compound > methyl salicylate > O=C(OC)c(c(O)ccc1)c1 > O=C(OC)c(c(O)ccc1)c1 > InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 > OSWPMRLSEDHDFF-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 2.0462 -2.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -4.6826 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9625 -5.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -5.6214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3785 -2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -3.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 55923 > 892 > 20892 > 719_GEOGSE_v1a > C6H9N3O3 > 171.154 > defined organic > parent > tested chemical > Metronidazole > 443-48-1 > single chemical compound > 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol > N1(C(=CN=C1C)[N+](=O)[O-])CCO > N1(C(=CN=C1C)[N+](=O)[O-])CCO > InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 > VAOCPAMSLUNLGC-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 23 24 0 0 1 0 0 0 0 0999 V2000 8.0535 -2.6718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9138 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 -4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -2.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9138 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -4.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 -2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -2.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3707 -4.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4569 -2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 -4.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 -5.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6627 -4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -2.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.6838 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 1.1650 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 10 13 1 6 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 55924 > 20687 > 40687 > 720_GEOGSE_v1a > C19H27NO3 > 317.4226 > defined organic > parent > tested chemical > Nateglinide > 105816-04-4 > single chemical compound > stereochem > N-{[trans-4-(propan-2-yl)cyclohexyl]carbonyl}-D-phenylalanine > O=[C@@](N[C@@H]([C@@](O)=O)CC2=CC=CC=C2)[C@@H]1CC[C@@H]([C@H](C)C)CC1 > O=[C@@](N[C@@H]([C@@](O)=O)CC2=CC=CC=C2)[C@@H]1CC[C@@H]([C@H](C)C)CC1 > InChI=1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1/f/h20,22H > OELFLUMRDSZNSF-RXPOOPMRDN > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 17 16 0 0 0 0 0 0 0 0999 V2000 4.5970 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0523 -2.6641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3912 -3.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7133 -1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -3.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0152 -2.2134 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 55925 > 21075 > 41075 > 721_GEOGSE_v1a > C12H19BrN2O2 > 303.1955 > defined organic > salt Br > tested chemical > Neostigmine Bromide > 114-80-7 > single chemical compound > ammonium; parent [59-99-4] > 3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide > O=C(N(C)C)OC1=CC=CC([N+](C)(C)C)=C1.[Br-] > O=C(N(C)C)OC1=CC=CC([N+](C)(C)C)=C1 > InChI=1/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1/fC12H19N2O2.Br/h;1h/qm;-1 > LULNWZDBKTWDGK-XUBLIVMXCC > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 6.7373 -5.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -7.5141 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7373 -8.1763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4398 -8.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -5.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 -4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -2.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -5.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -6.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 55926 > 3372 > 23372 > 722_GEOGSE_v1a > C15H11N3O3 > 281.2661 > defined organic > parent > tested chemical > Nitrazepam > 146-22-5 > single chemical compound > 7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one > C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2 > C1=C(N(=O)=O)C=C3C(=C1)NC(=O)CN=C3C2=CC=CC=C2 > InChI=1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)/f/h17H > KJONHKAYOJNZEC-HCKMINDGCG > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 29 32 0 0 1 0 0 0 0 0999 V2000 6.9103 -3.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9103 -5.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4714 -7.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -5.7278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6213 -5.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4714 -5.7278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1687 -3.3412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3324 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4922 -3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -3.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -7.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 -5.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -5.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -7.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -7.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 -4.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -5.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1687 -2.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -4.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -6.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -6.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -4.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4685 -2.0178 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 10 1 0 0 0 0 1 22 1 1 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 6 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 1 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 6 0 0 0 6 15 1 0 0 0 0 6 26 1 1 0 0 0 7 9 1 6 0 0 0 7 18 1 0 0 0 0 7 21 1 1 0 0 0 8 17 1 0 0 0 0 9 14 3 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 15 20 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > 55927 > 1071 > 23381 > 723_GEOGSE_v1a > C22H28O3 > 340.4559 > defined organic > parent > tested chemical > Norethindrone Acetate > 51-98-9 > single chemical compound > stereochem > (17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate > O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C > O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C > InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 > IMONTRJLAWHYGT-ZCPXKWAGBE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.3059 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -3.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -3.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 -2.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 -4.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 -2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -5.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0782 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 16 1 0 0 0 0 14 16 1 0 0 0 0 M END > 55928 > 20691 > 40691 > 724_GEOGSE_v1a > C16H24N2O > 260.3746 > defined organic > parent > tested chemical > Oxymetazoline > 1491-59-4 > single chemical compound > 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol > OC1=C(C(C)(C)C)C=C(C)C(CC2=NCCN2)=C1C > OC1=C(C(C)(C)C)C=C(C)C(CC2=NCCN2)=C1C > InChI=1/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/f/h17H > WYWIFABBXFUGLM-HCKMINDGCY > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 35 38 0 0 1 0 0 0 0 0999 V2000 6.9050 -3.9837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6072 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -2.6558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2260 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -2.6558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0713 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0713 -1.9976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7619 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2978 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -0.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -5.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -5.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -4.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -5.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 -5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -5.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3922 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -0.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 -3.9837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -5.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 -1.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -0.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -0.8660 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 7 1 0 0 0 0 1 20 1 6 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 6 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 6 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 14 1 0 0 0 0 10 34 1 1 0 0 0 10 35 1 6 0 0 0 11 16 1 6 0 0 0 12 24 1 6 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 55929 > 14260 > 34260 > 725_GEOGSE_v1a > C22H24N2O9 > 460.434 > defined organic > parent > tested chemical > Oxytetracycline > 79-57-2 > single chemical compound > tautomers; stereochem > (4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide > O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O > O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O > InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1/f/h23H2 > IWVCMVBTMGNXQD-NLJUHOEFDA > 20080429 > microarray > Combination_Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 2.2829 -3.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -4.5011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7145 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 -3.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -3.2594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1607 -2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -6.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -6.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -4.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 55930 > 3435 > 23435 > 726_GEOGSE_v1a > C11H18N2O3 > 226.2722 > defined organic > parent > tested chemical > Pentobarbital > 76-74-4 > single chemical compound > tautomers > 5-ethyl-2-hydroxy-5-(1-methylbutyl)pyrimidine-4,6(1H,5H)-dione > C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1 > C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1 > InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H > WEXRUCMBJFQVBZ-KSKJGAJJCE > 20080429 > microarray > Treatment > GSE8858 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8858 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.3307 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 55931 > 4965 > 24965 > 727_GEOGSE_v1a > C2HCl3O > 147.3877 > defined organic > parent > tested chemical > dichloroacetyl chloride > 79-36-7 > single chemical compound > dichloroacetyl chloride > O=C(C(Cl)Cl)Cl > O=C(C(Cl)Cl)Cl > InChI=1/C2HCl3O/c3-1(4)2(5)6/h1H > FBCCMZVIWNDFMO-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE5241 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5241 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 2.3343 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 -1.9880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 55932 > 21011 > 41011 > 728_GEOGSE_v1a > C4H2Cl4O3 > 239.8689 > defined organic > parent > tested chemical > Dichloroacetic anhydride > 4124-30-5 > single chemical compound > dichloroacetic anhydride > O=C(C(Cl)Cl)OC(C(Cl)Cl)=O > O=C(C(Cl)Cl)OC(C(Cl)Cl)=O > InChI=1/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H > RQHMQURGSQBBJY-UHFFFAOYAL > 20080429 > microarray > Treatment > GSE5241 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5241 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -0.6639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7681 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2227 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 55933 > 20395 > 40395 > 729_GEOGSE_v1a > C9H16O2 > 156.2221 > defined organic > parent > tested chemical > 4-hydroxy-2-nonenal > 75899-68-2 > single chemical compound > stereochem > (2E)-4-hydroxynon-2-enal > O=C/C=C/C(O)CCCCC > O=C/C=C/C(O)CCCCC > InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ > JVJFIQYAHPMBBX-FNORWQNLBE > 20080429 > microarray > Treatment > GSE2397 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2397 $$$$ 27 33 0 0 1 0 0 0 0 0999 V2000 8.9500 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7283 -2.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -3.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -3.6773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3797 -3.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5277 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -5.6716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2221 -3.6773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2221 -5.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0741 -3.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9262 -3.6773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0741 -5.6716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9262 -5.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3586 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -2.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -6.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -2.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -4.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -6.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -7.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -7.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 1 0 0 0 9 12 1 0 0 0 0 9 20 1 6 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 6 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 6 0 0 0 13 16 1 0 0 0 0 13 21 1 6 0 0 0 14 15 1 0 0 0 0 14 22 1 6 0 0 0 15 17 1 0 0 0 0 15 23 1 1 0 0 0 16 17 1 0 0 0 0 16 27 1 6 0 0 0 17 23 1 1 0 0 0 17 24 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 55934 > 21144 > 41144 > 730_GEOGSE_v1a > C20H24O6 > 360.401 > defined organic > parent > tested chemical > Triptolide > 38748-32-2 > single chemical compound > stereochem; tautomers > (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one > O=C1C(CC[C@@]3(C)[C@]([H])2C[C@H]5[C@]4(O5)[C@](O6)3[C@@H]6[C@H](O7)[C@@]7([C@@H](C)C)[C@H]4O)=C2CO1 > O=C1C(CC[C@@]3(C)[C@]([H])2C[C@H]5[C@]4(O5)[C@](O6)3[C@@H]6[C@H](O7)[C@@]7([C@@H](C)C)[C@H]4O)=C2CO1 > InChI=1/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 > DFBIRQPKNDILPW-CIVMWXNOBK > 20080429 > microarray > Treatment > GSE843 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE843 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cs 4 0 0 0 0 0 0 0 0 0 0 0 M ISO 1 1 137 M END > 55935 > 20985 > 40985 > 731_GEOGSE_v1a > 137Cs > 136.9071 > inorganic > tested chemical > Caesium-137 > 10045-97-3 > single chemical compound > (137Cs)caesium > [137Cs] > InChI=1/Cs.H/i1+4;/rCsH/h1H/i1+4 > DZAHJQXPLPNTCE-XOJRQQRKEB > 20080429 > microarray > Treatment > GSE5522 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5522 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 55936 > 7273 > 27273 > 732_GEOGSE_v1a > CO > 28.0101 > defined organic > parent > tested chemical > Carbon Monoxide (CO) > 630-08-0 > single chemical compound > carbon monooxide > [O+]#[C-] > [O+]#[C-] > InChI=1/CO/c1-2 > UGFAIRIUMAVXCW-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE1906;GSE12040 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1906;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12040 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.3291 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -1.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -2.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55937 > 1006 > 21006 > 733_GEOGSE_v1a > C2H5N3O2 > 103.08 > defined organic > parent > tested chemical > N-nitrosomethylurea (NMU) > 684-93-5 > single chemical compound > 1-methyl-1-nitrosourea > CN(C(=O)N)N=O > CN(C(=O)N)N=O > InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2 > ZRKWMRDKSOPRRS-ZZOWFUDICU > 20080429 > microarray > Treatment > GSE10641;GSE2726 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10641;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2726 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 3.9983 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 -7.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 -4.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9892 -7.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -3.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55938 > 785 > 20785 > 734_GEOGSE_v1a > C19H29N5O2 > 359.4659 > defined organic > parent > tested chemical > Loxtidine > 76956-02-0 > single chemical compound > {1-methyl-5-[(3-{[3-(piperidin-1-ylmethyl)phenyl]oxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol > Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2 > Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2 > 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 > VTLNPNNUIJHJQB-UYBDAZJACS > 20080429 > microarray > Treatment > GSE941;GSE942 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE941;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE942 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55939 > 40493 > 735_GEOGSE_v1a > no structure > no structure > Heregulin (HRG) > 155646-83-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE6462;GSE6521 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6462;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6521 $$$$ 25 28 0 0 1 0 0 0 0 0999 V2000 6.9329 -1.7130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 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 > 55940 > 20938 > 40938 > 736_GEOGSE_v1a > C19H26O3 > 302.4079 > defined organic > parent > tested chemical > 2-methoxyestradiol > 362-07-2 > single chemical compound > stereochem > (17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol > O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=CC(O)=C(OC)C=C1[C@]([H])2CC3 > O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=CC(O)=C(OC)C=C1[C@]([H])2CC3 > 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 > CQOQDQWUFQDJMK-SSTWWWIQBL > 20080429 > microarray > Vehicle > GSE5665 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5665 $$$$ 25 24 0 0 0 0 0 0 0 0999 V2000 1.1361 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55941 > 11865 > 31865 > 737_GEOGSE_v1a > C8HF15O2 > 414.0684 > defined organic > parent > tested chemical > Perfluoroctanoic acid (PFOA) > 335-67-1 > single chemical compound > pentadecafluorooctanoic acid > 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 > 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 > 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 > SNGREZUHAYWORS-LQFNOIFHCP > 20080429 > microarray > Treatment > GSE7837;GSE9786 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7837;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9786 $$$$ 29 31 0 0 0 0 0 0 0 0999 V2000 5.9715 4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 5.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4357 3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 5.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 2.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 6.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4357 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9199 5.7193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 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 > 55942 > 4845 > 24845 > 738_GEOGSE_v1a > C22H25NO6 > 399.437 > defined organic > parent > tested chemical > colchicine > 64-86-8 > single chemical compound > stereochem > N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide > O=C1C=C([C@H]3NC(C)=O)C(C2=C(CC3)C=C(OC)C(OC)=C2OC)=CC=C1OC > O=C1C=C([C@H]3NC(C)=O)C(C2=C(CC3)C=C(OC)C(OC)=C2OC)=CC=C1OC > 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 > IAKHMKGGTNLKSZ-IKNPWOKSDD > 20080429 > microarray > Treatment > GSE4090 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4090 $$$$ 27 29 0 0 1 0 0 0 0 0999 V2000 2.4879 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 55943 > 17168 > 37168 > 739_GEOGSE_v1a > C17H16F6N2O > 378.3122 > defined organic > parent > tested chemical > Mefloquine > 53230-10-7 > single chemical compound > stereochem > (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol > FC(F)(F)C1=CC=CC(C([C@H](O)[C@]3([H])NCCCC3)=C2)=C1N=C2C(F)(F)F > FC(F)(F)C1=CC=CC(C([C@H](O)[C@]3([H])NCCCC3)=C2)=C1N=C2C(F)(F)F > 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 > XEEQGYMUWCZPDN-DOMZBBRYBA > 20080429 > microarray > Treatment > GSE39 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE39 $$$$ 10 9 0 0 1 0 0 0 0 0999 V2000 2.3102 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -1.9933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6089 -3.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 1 0 0 0 7 10 1 0 0 0 0 M END > 55944 > 21082 > 41082 > 740_GEOGSE_v1a > C5H9NO4 > 147.1293 > defined organic > parent > tested chemical > N-methyl-D-aspartate (NMDA) > 6384-92-5 > single chemical compound > stereochem > N-methyl-D-aspartic acid > O=C(O)[C@H](NC)CC(O)=O > O=C(O)[C@H](NC)CC(O)=O > InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H > HOKKHZGPKSLGJE-VCKMXKKJDP > 20080429 > microarray > Treatment > GSE2572 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2572 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55945 > 40856 > 741_GEOGSE_v1a > no structure > no structure > glycated albumin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4839 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4839 $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 3.9900 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3200 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 V 0 2 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55946 > 1428 > 21428 > 742_GEOGSE_v1a > O5SV > 163.0035 > inorganic > tested chemical > VOSO4 > 27774-13-6 > single chemical compound > oxovanadium(2+) sulfate > O=S(=O)([O-])[O-].[V+2]=O > InChI=1/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2/fO4S.O.V/q-2;;m/rH2O4S.OV/c1-5(2,3)4;1-2/h(H2,1,2,3,4);/q;+2/p-2/fO4S.OV/q-2;m > UUUGYDOQQLOJQA-SGNGONNVCI > 20080429 > microarray > Treatment > GSE2111;GSE3068 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2111;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3068 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55947 > 1731 > 21731 > 743_GEOGSE_v1a > CH4O > 32.0419 > defined organic > parent > tested chemical > Methanol > 67-56-1 > single chemical compound > methanol > CO > CO > InChI=1/CH4O/c1-2/h2H,1H3 > OKKJLVBELUTLKV-UHFFFAOYAX > 20080429 > microarray > Treatment > GSE9229 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9229 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 M END > 55948 > 1628 > 21628 > 744_GEOGSE_v1a > C3H4O2 > 72.0627 > defined organic > parent > tested chemical > Methyl glyoxal > 78-98-8 > single chemical compound > 2-oxopropanal > CC(C=O)=O > CC(C=O)=O > InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3 > AIJULSRZWUXGPQ-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE3837 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3837 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.8169 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 M END > 55949 > 833 > 20833 > 745_GEOGSE_v1a > C5H12O > 88.1482 > defined organic > parent > tested chemical > methyl-tert-butyl ether > 1634-04-4 > single chemical compound > 1,1-dimethylethyl methyl ether > CC(OC)(C)C > CC(OC)(C)C > InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3 > BZLVMXJERCGZMT-UHFFFAOYAA > 20080429 > microarray > Treatment > GSE9381 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9381 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 M END > 55950 > 20273 > 40273 > 746_GEOGSE_v1a > Al > 26.9815 > inorganic > tested chemical > Aluminum > 7429-90-5 > unspecified or multiple forms > aluminum > [Al] > InChI=1/Al.3H/rAlH3/h1H3 > AZDRQVAHHNSJOQ-FSBNLZEDAV > 20080429 > microarray > Treatment > GSE7334 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7334 $$$$ 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -5.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 -3.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 55951 > 5680 > 25680 > 747_GEOGSE_v1a > C16H22O4 > 278.3435 > defined organic > parent > tested chemical > mono-(2-ethyl)hexyl phthalate (MEHP) > 4376-20-9 > single chemical compound > 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > CCCCC(CC)COC(=O)c1ccccc1C(O)=O > InChI=1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H > DJDSLBVSSOQSLW-HCKMINDGCL > 20080429 > microarray > Treatment > GSE4514 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4514 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 2.3030 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 M END > 55952 > 1098 > 21098 > 748_GEOGSE_v1a > O3 > 47.9982 > inorganic > tested chemical > O3(Ozone) > 10028-15-6 > single chemical compound > trioxid-2-en-2-ium-1-ide > O=[O+1][O-1] > InChI=1/O3/c1-3-2 > CBENFWSGALASAD-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE11157;GSE11157 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11157;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11157 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 3.5011 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -1.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -1.3484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 55953 > 20975 > 40975 > 749_GEOGSE_v1a > C4H9NO2 > 103.1198 > defined organic > parent > tested chemical > beta-aminobutyric acid (BABA) > 541-48-0 > single chemical compound > mixture of (3R,S)- isomers; structure shown without stereochem > 3-aminobutanoic acid > O=C(CC(N)C)O > O=C(CC(N)C)O > InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H > OQEBBZSWEGYTPG-BRMMOCHJCS > 20080429 > microarray > Treatment > GSE9515 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9515 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 2.6607 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 55954 > 1151 > 21151 > 750_GEOGSE_v1a > C12H10O > 170.2072 > defined organic > parent > tested chemical > ortho-Phenylphenol > 90-43-7 > single chemical compound > biphenyl-2-ol > OC1=C(C=CC=C1)C2=CC=CC=C2 > OC1=C(C=CC=C1)C2=CC=CC=C2 > InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H > LLEMOWNGBBNAJR-UHFFFAOYAF > 20080429 > microarray > Treatment > GSE10604;GSE10605 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10604;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10605 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.6122 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 M END > 55955 > 12498 > 32498 > 751_GEOGSE_v1a > C12H7Cl3O2 > 289.5418 > defined organic > parent > tested chemical > Triclosan > 3380-34-5 > single chemical compound > 5-chloro-2-(2,4-dichlorophenoxy)phenol > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H > XEFQLINVKFYRCS-UHFFFAOYAS > 20080429 > microarray > Treatment > GSE8861;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8861;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 11 11 0 0 1 0 0 0 0 0999 V2000 5.7582 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -0.6705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9125 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 1 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 55956 > 17128 > 37128 > 752_GEOGSE_v1a > C10H15N > 149.2328 > defined organic > parent > tested chemical > methamphetamine (METH) > 537-46-2 > single chemical compound > stereochem > (2S)-N-methyl-1-phenylpropan-2-amine > CN[C@@H](C)CC1=CC=CC=C1 > CN[C@@H](C)CC1=CC=CC=C1 > InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 > MYWUZJCMWCOHBA-VIFPVBQEBN > 20080429 > microarray > Treatment > GSE8030;GSE1711;GSE12387 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8030;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1711;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12387 $$$$ 32 34 0 0 0 0 0 0 0 0999 V2000 4.8516 7.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 5.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 8.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 5.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 7.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 5.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 7.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 6.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 5.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 2.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 8.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 9.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 9.0878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 9.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4119 10.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9188 8.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 10.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 6.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0998 5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4998 5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 6.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1998 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1998 6.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 0.0000 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 17 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 25 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 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 M END > 55957 > 21067 > 41067 > 753_GEOGSE_v1a > C27H34ClNO2S > 472.0824 > defined organic > parent > tested chemical > MK886 > 118414-82-7 > single chemical compound > 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid > OC(C(C)(C)CC2=C(SC(C)(C)C)C1=CC(C(C)C)=CC=C1N2CC3=CC=C(Cl)C=C3)=O > OC(C(C)(C)CC2=C(SC(C)(C)C)C1=CC(C(C)C)=CC=C1N2CC3=CC=C(Cl)C=C3)=O > InChI=1/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/f/h30H > QAOAOVKBIIKRNL-SREBMQDQCJ > 20080429 > microarray > Treatment > GSE3202 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3202 $$$$ 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 > 55958 > 2964 > 22964 > 754_GEOGSE_v1a > C23H25N5O5 > 451.4751 > defined organic > parent > tested chemical > Doxazosin > 74191-85-8 > single chemical compound > 2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-bis(methyloxy)quinazolin-4-amine > C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N > C1(OC)=C(OC)C=C5C(=C1)N=C(N4CCN(C(=O)C2OC3=C(OC2)C=CC=C3)CC4)N=C5N > 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 > RUZYUOTYCVRMRZ-PECIQRARCR > 20080429 > microarray > Treatment > GSE4010 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4010 $$$$ 12 11 0 0 1 0 0 0 0 0999 V2000 2.6595 -2.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9918 -3.4539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6595 -4.6053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9918 -5.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -3.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -3.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -1.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6595 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -2.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 1 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 55959 > 3588 > 23588 > 755_GEOGSE_v1a > C6H14O6 > 182.1718 > defined organic > parent > tested chemical > Solbitol > 50-70-4 > single chemical compound > stereochem > D-glucitol > [C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O > [C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O > InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 > FBPFZTCFMRRESA-JGWLITMVBN > 20080429 > microarray > Treatment > GSE7228 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7228 $$$$ 9 6 0 0 0 0 0 0 0 0999 V2000 1.1674 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.1459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -0.9340 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 8.5807 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5807 -1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7287 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4133 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 55960 > 18770 > 38770 > 756_GEOGSE_v1a > C4H6O4Zn > 183.497 > organometallic > tested chemical > Zinc acetate > 557-34-6 > single chemical compound > parent [64-19-7] > zinc diacetate > O=C(C)[O-].O=C(C)[O-].[Zn+2] > O=C(C)O > InChI=1/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Zn/q2*-1;m > DJWUNCQRNNEAKC-QYGFRBSQCE > 20080429 > microarray > Treatment > GSE2964;GSE6960 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2964;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6960 $$$$ 58 63 0 0 1 0 0 0 0 0999 V2000 4.4624 -10.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -8.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -11.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 -9.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 -10.6989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8638 -9.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 -10.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6631 -8.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -11.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -7.2401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4624 -6.5412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2616 -7.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 -8.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8889 -9.3369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9247 -10.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0717 -8.6021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2903 -9.2652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1613 -11.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2724 -10.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 -7.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1505 -7.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1684 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -11.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -9.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8638 -11.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9068 -11.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2545 -8.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1218 -5.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4659 -5.2509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1720 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8602 -3.9068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5663 -3.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9104 -2.9211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7455 -6.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4158 -6.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2043 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3046 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6165 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4444 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9211 -4.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6810 -7.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0538 -9.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8530 -8.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -8.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 -6.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -5.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -3.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -4.9104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7097 -2.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0968 -4.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -2.3835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5412 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -6.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -1.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 25 2 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 23 1 1 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 1 0 0 0 8 10 1 0 0 0 0 8 45 2 0 0 0 0 10 11 1 0 0 0 0 10 46 1 1 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 6 0 0 0 15 18 1 0 0 0 0 15 27 1 6 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 1 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 6 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 6 0 0 0 23 24 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 6 0 0 0 30 32 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 32 37 1 1 0 0 0 33 34 1 0 0 0 0 33 39 1 1 0 0 0 34 38 1 6 0 0 0 36 42 1 0 0 0 0 37 41 1 0 0 0 0 38 40 1 0 0 0 0 47 49 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 50 55 1 1 0 0 0 51 53 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 6 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > 55961 > 12478 > 32478 > 757_GEOGSE_v1a > C41H65NO10 > 731.9555 > defined organic > parent > representative component in mixture > Spinosad > 168316-95-8 > mixture or formulation > mixture of spinosyn A [131929-60-7] and spinosyn D [131929-63-0]; structure shown spinosyn A; stereochem > (2R,3aS,5aR,5bS,9S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside > O=C4O[C@@H](CC)CCCC(O[C@]6([H])O[C@H](C)[C@@H](N(C)C)CC6)[C@@H](C)C(C3=C[C@@]2([H])[C@]1([H])C[C@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](C)O5)C[C@]([H])1C=C[C@]([H])2[C@@]([H])3C4)=O > O=C4O[C@@H](CC)CCCC(O[C@]6([H])O[C@H](C)[C@@H](N(C)C)CC6)[C@@H](C)C(C3=C[C@@]2([H])[C@]1([H])C[C@H](O[C@H]5[C@H](OC)[C@H](OC)[C@@H](OC)[C@H](C)O5)C[C@]([H])1C=C[C@]([H])2[C@@]([H])3C4)=O > InChI=1/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34?,36+,38+,39-,40-,41+/m1/s1 > SRJQTHAZUNRMPR-SFGMUSMWBA > 20080429 > microarray > Treatment > GSE5713 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713 $$$$ 19 19 0 0 0 0 0 0 0 0999 V2000 4.8313 -4.1140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -3.4571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -3.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 -4.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -4.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 55962 > 407 > 20407 > 758_GEOGSE_v1a > C12H21N2O3PS > 304.3455 > defined organic > parent > tested chemical > Diazinon > 333-41-5 > single chemical compound > O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC > InChI=1/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 > FHIVAFMUCKRCQO-UHFFFAOYAQ > 20080429 > microarray > Treatment > GSE5713;GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 7.9821 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -1.1574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3136 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -2.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -2.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9777 -2.3048 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3270 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 -3.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1574 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -3.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -4.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -3.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 5 7 1 0 0 0 0 7 14 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 M END > 55963 > 21080 > 41080 > 759_GEOGSE_v1a > C11H15ClN4O2 > 270.7154 > defined organic > parent > tested chemical > Nitenpyram > 150824-47-8 > single chemical compound > stereochem; tautomers > (E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine > [O-][N+](/C=C(NC)/N(CC)CC1=CC=C(Cl)N=C1)=O > [O-][N+](/C=C(NC)/N(CC)CC1=CC=C(Cl)N=C1)=O > InChI=1/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ > CFRPSFYHXJZSBI-DHZHZOJOBD > 20080429 > microarray > Treatment > GSE5713 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713 $$$$ 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 > 55964 > 14357 > 34357 > 760_GEOGSE_v1a > C17H8Cl2F8N2O3 > 511.1502 > defined organic > parent > tested chemical > Lufenuron > 103055-07-8 > single chemical compound > N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide > 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 > 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 > 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 > PWPJGUXAGUPAHP-LKHHGCNMCM > 20080429 > microarray > Treatment > GSE5713 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 4.6025 -1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -3.9911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -4.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -3.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5855 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 -3.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 8 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 55965 > 21013 > 41013 > 761_GEOGSE_v1a > C8H10N6 > 190.2052 > defined organic > parent > tested chemical > Dicyclanil > 112636-83-6 > single chemical compound > 4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile > N#CC1=C(N)N=C(NC2CC2)N=C1N > N#CC1=C(N)N=C(NC2CC2)N=C1N > InChI=1/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)/f/h12H,10-11H2 > PKTIFYGCWCQRSX-KLCQEFOLCB > 20080429 > microarray > Treatment > GSE5713 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 3.9864 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -0.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 -2.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -1.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -3.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 55966 > 232 > 20232 > 762_GEOGSE_v1a > C8H10N4O2 > 194.1906 > defined organic > parent > tested chemical > Caffeine > 58-08-2 > single chemical compound > 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione > O=C1C2=C(N=CN2C)N(C(=O)N1C)C > O=C1C2=C(N=CN2C)N(C(=O)N1C)C > InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > RYYVLZVUVIJVGH-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE5713;GSE4049 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049 $$$$ 29 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -0.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -2.4078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -3.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -6.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1028 -2.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2570 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1028 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4113 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2570 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4113 -3.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 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 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 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 M END > 55967 > 21113 > 41113 > 763_GEOGSE_v1a > C21H27N7O > 393.4854 > defined organic > parent > tested chemical > Reversine > 656820-32-5 > single chemical compound > tautomers > N6-cyclohexyl-N2-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine > C1(N=C(NC4=CC=C(N5CCOCC5)C=C4)N=C2NC3CCCCC3)=C2N=CN1 > C1(N=C(NC4=CC=C(N5CCOCC5)C=C4)N=C2NC3CCCCC3)=C2N=CN1 > InChI=1/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h23-25H > ZFLJHSQHILSNCM-ORKIEBPJCD > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9754 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9754 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55968 > 40885 > 764_GEOGSE_v1a > no structure > no structure > Myocilin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE1835 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1835 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 1.1541 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 55969 > 215 > 20215 > 765_GEOGSE_v1a > C11H16O2 > 180.2435 > defined organic > parent > representative component in mixture > Butylated hydroxyanisole (BHA) > 25013-16-5 > mixture or formulation > mixture of 2- and 3-tert-butyl-4-methoxyphenol; structure shown 2- > 2-(1,1-dimethylethyl)-4-(methyloxy)phenol > OC1=CC=C(C=C1C(C)(C)C)OC > OC1=CC=C(C=C1C(C)(C)C)OC > InChI=1/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 > MRBKEAMVRSLQPH-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE2776 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2776 $$$$ 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 > 55970 > 567 > 29889 > 766_GEOGSE_v1a > C22H18O11 > 458.3717 > defined organic > parent > tested chemical > epigallocatechin 3-gallate (EGCG) > 989-51-5 > single chemical compound > stereochem > (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate > 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 > 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 > 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 > WMBWREPUVVBILR-WIYYLYMNBM > 20080429 > microarray > Treatment > GSE4140 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4140 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 55971 > 1541 > 21541 > 767_GEOGSE_v1a > CH3Cl > 50.4875 > defined organic > parent > tested chemical > Chloromethane > 74-87-3 > single chemical compound > chloromethane > ClC > ClC > InChI=1/CH3Cl/c1-2/h1H3 > NEHMKBQYUWJMIP-UHFFFAOYAW > 20080429 > microarray > Vehicle > GSE6594 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6594 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 4.6084 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > 55972 > 1431 > 21431 > 768_GEOGSE_v1a > C4H6O2 > 86.0892 > defined organic > parent > tested chemical > Vinyl acetate > 108-05-4 > single chemical compound > vinyl acetate > CC(=O)OC=C > CC(=O)OC=C > InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3 > XTXRWKRVRITETP-UHFFFAOYAB > 20080429 > microarray > Treatment > GSE5019 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5019 $$$$ 3 2 0 0 0 0 0 0 0 0999 V2000 1.9250 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.1473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 M END > 55973 > 4149 > 24149 > 769_GEOGSE_v1a > H2S > 34.0809 > inorganic > tested chemical > hydrogen sulfide > 7783-06-4 > single chemical compound > hydrogen sulfide > S > InChI=1/H2S/h1H2 > RWSOTUBLDIXVET-UHFFFAOYAJ > 20080429 > microarray > Treatment > GSE5019;GSE5349 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5019;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5349 $$$$ 44 47 0 0 1 0 0 0 0 0999 V2000 11.5458 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2738 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4098 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5458 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2738 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4098 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6818 -3.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8385 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8659 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9538 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2258 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1105 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3825 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6818 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2258 -5.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8385 -1.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3825 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5185 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9538 -5.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1105 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3825 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5185 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6544 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -1.9828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5732 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -3.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4372 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -3.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4372 -3.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9278 -4.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -5.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -4.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -6.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -7.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -5.3495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4098 -5.4115 0.0000 O 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 8 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 3 44 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 13 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 29 11 1 1 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 6 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 6 0 0 0 34 37 1 1 0 0 0 36 40 1 0 0 0 0 37 43 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 M END > 55974 > 21083 > 41083 > 770_GEOGSE_v1a > C31H36N2O11 > 612.6243 > defined organic > parent > tested chemical > Novobiocin > 303-81-1 > single chemical compound > stereochem > (3R,4S,5R,6R)-5-hydroxy-6-{[4-hydroxy-3-({[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]carbonyl}amino)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate > O=C2C(NC(C4=CC=C(O)C(C/C=C(C)/C)=C4)=O)=C(O)C1=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C1O2 > O=C2C(NC(C4=CC=C(O)C(C/C=C(C)/C)=C4)=O)=C(O)C1=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C1O2 > InChI=1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1/f/h33H,32H2 > YJQPYGGHQPGBLI-QAVRQHGKDJ > 20080429 > microarray > Treatment > GSE4378;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4378;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55975 > 37070 > 771_GEOGSE_v1a > no structure > no structure > Oncostatin M > 106956-32-5 > macromolecule > human protein > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4661 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4661 $$$$ 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 > 55976 > 20404 > 40404 > 772_GEOGSE_v1a > C20H28O2 > 300.4351 > defined organic > parent > tested chemical > 9-cis retinoic acid > 5300-03-8 > single chemical compound > stereochem > (9cis)-retinoic acid > OC(/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O > OC(/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC(C)1C)=O > 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 > SHGAZHPCJJPHSC-HMSKTFJBDV > 20080429 > microarray > Treatment > GSE3952;GSE5184 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5184 $$$$ 29 30 0 0 0 0 0 0 0 0999 V2000 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 > 55977 > 12005 > 32005 > 773_GEOGSE_v1a > C26H33NO2 > 391.5457 > defined organic > parent > tested chemical > 4-hydroxyphenylretinamide > 65646-68-6 > single chemical compound > stereochem > 15-[(4-hydroxyphenyl)amino]retinal > O=C(NC2=CC=C(O)C=C2)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C > O=C(NC2=CC=C(O)C=C2)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC(C)1C > 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 > AKJHMTWEGVYYSE-IBJYNHCSDK > 20080429 > microarray > Treatment > GSE3952 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3952 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 0.6655 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -2.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -4.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -3.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 55978 > 5814 > 25814 > 774_GEOGSE_v1a > C5H4N2O4 > 156.0963 > defined organic > parent > tested chemical > Orotic Acid > 65-86-1 > single chemical compound > 2,6-dihydroxypyrimidine-4-carboxylic acid > C(=O)(O)c1cc(O)nc(O)n1 > C(=O)(O)c1cc(O)nc(O)n1 > InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h8-9,11H > PXQPEWDEAKTCGB-NMEJLEAACS > 20080429 > microarray > Treatment > GSE665 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE665 $$$$ 11 0 0 0 0 0 0 0 0 0999 V2000 2.2664 0.0000 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 1.4847 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.3733 0.0315 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0420 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 1.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 1.5686 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 1.5057 1.5686 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.3943 1.6001 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M END > 55979 > 20183 > 40183 > 775_GEOGSE_v1a > H10Cd2Cl4O5 > 456.7104 > inorganic > tested chemical > cadmium chloride hydrate 2:5 > 7790-78-5 > single chemical compound > Cadmium chloride pentahydrate > [Cd+2].[Cl-].[Cl-].O.O.O.O.O.[Cd+2].[Cl-].[Cl-] > InChI=1/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4/f2Cd.4Cl.5H2O/h;;4*1h;;;;;/q2m;4*-1;;;;; > DZVRGWYMCGLNKJ-SMOATXNFCA > 20080429 > microarray > Treatment > GSE8865 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.3307 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 55980 > 1319 > 21319 > 776_GEOGSE_v1a > C2Cl4 > 165.8334 > defined organic > parent > tested chemical > Tetrachloroethylene (TCE) > 127-18-4 > single chemical compound > tetrachloroethene > ClC(=C(Cl)Cl)Cl > ClC(=C(Cl)Cl)Cl > InChI=1/C2Cl4/c3-1(4)2(5)6 > CYTYCFOTNPOANT-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE8865;GSE9192 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8865;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9192 $$$$ 23 28 0 0 1 0 0 0 0 0999 V2000 4.6016 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0527 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 -4.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -4.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -4.6384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1504 -3.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1596 -2.6413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3100 -1.9787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -5.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.2424 0.0000 O 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 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 6 0 0 0 19 20 1 0 0 0 0 19 23 1 6 0 0 0 20 23 1 6 0 0 0 M END > 55981 > 20967 > 40967 > 777_GEOGSE_v1a > C20H14O3 > 302.3234 > defined organic > parent > tested chemical > anti benzo(a)pyrene-trans-7,8-dihydrodiol-9,10-epoxide > 63323-31-9 > single chemical compound > stereochem > (7R,8S,8aS,9aR)-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol > O[C@H]([C@H]6[C@@H]5O6)[C@H](O)C1=C5C(C=CC3=C2C(C=C4)=CC=C3)=C2C4=C1 > O[C@H]([C@H]6[C@@H]5O6)[C@H](O)C1=C5C(C=CC3=C2C(C=C4)=CC=C3)=C2C4=C1 > InChI=1/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19-,20+/m1/s1 > DQEPMTIXHXSFOR-WCIQWLHIBS > 20080429 > microarray > Treatment > GSE9547 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9547 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 3.5286 -1.7157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5913 -0.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -4.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -1.2989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2503 -2.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 10 12 1 0 0 0 0 M END > 55982 > 106 > 41173 > 778_GEOGSE_v1a > C6H8O6 > 176.1241 > defined organic > parent > tested chemical > Ascorbic acid (Asc) > 50-81-7 > single chemical compound > tests were run at pH 5.5 > L-ascorbic acid > OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO > OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO > InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 > CIWBSHSKHKDKBQ-JLAZNSOCBT > 20080429 > microarray > Treatment > GSE1197;GSE1214;GSE1215;GSE1216 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1197;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1214;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1215;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1216 $$$$ 77 80 0 0 1 0 0 0 0 0999 V2000 5.7231 -8.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -9.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -7.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5910 -10.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -8.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -9.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -7.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -8.5951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0081 -9.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 -7.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2932 -8.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 -10.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -6.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -5.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -7.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -6.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 -6.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -5.9537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4671 -6.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 -3.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5992 -5.9537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5992 -4.6330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4590 -12.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -10.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -11.9074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1611 -11.9074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0081 -12.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -13.8780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2850 -14.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -12.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1530 -13.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -14.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -12.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -13.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 -14.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -15.8695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8761 -15.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -16.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 -14.5488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4671 -15.8695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2932 -16.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -17.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -18.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -17.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5992 -16.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5992 -17.8611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4671 -18.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 -19.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -20.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8761 -19.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8382 -19.8316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7522 -15.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5992 -13.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -18.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5510 -20.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -16.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -17.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2932 -9.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -11.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -9.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -6.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -3.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -7.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 -5.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -7.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -15.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -9.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7731 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9261 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6411 -1.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0791 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9052 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1001 -0.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7941 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8151 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 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 70 72 2 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 71 76 1 0 0 0 0 74 75 1 0 0 0 0 76 77 1 0 0 0 0 M END > 55983 > 20945 > 40945 > 779_GEOGSE_v1a > C56H87NO16 > 1030.2871 > defined organic > parent > tested chemical > 42-(3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate)rapamycin (CCI-779; Temsirolimus) > 162635-04-3 > single chemical compound > stereochem; tautomers > (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate > O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OC(C(CO)(CO)C)=O)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O > O=C(O[C@](CC([C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C4=O)=O)([H])[C@H](C)C[C@]2([H])CC[C@@H](OC(C(CO)(CO)C)=O)[C@H](OC)C2)[C@]1([H])CCCCN1C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@H]4C)([H])CC[C@H]3C)=O)=O > InChI=1/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 > CBPNZQVSJQDFBE-FUXHJELOBE > 20080429 > microarray > Treatment > GSE1982 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1982 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 3.3240 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -4.6071 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -2.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 55984 > 2162 > 22162 > 780_GEOGSE_v1a > C7H3Br2NO > 276.9128 > defined organic > parent > tested chemical > Bromoxynil > 1689-84-5 > single chemical compound > 3,5-dibromo-4-hydroxybenzonitrile > C1=C(Br)C(O)=C(Br)C=C1C#N > C1=C(Br)C(O)=C(Br)C=C1C#N > InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H > UPMXNNIRAGDFEH-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE1200;GSE1199 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1200;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1199 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 M END > 55985 > 21029 > 41029 > 781_GEOGSE_v1a > Fe > 55.8434 > inorganic > general form of chemical > Fe+3 > 20074-52-6 > unspecified or multiple forms > iron(3+) > [Fe+3] > InChI=1/Fe/q+3 > VTLYFUHAOXGGBS-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE1205 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1205 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1640 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -2.0006 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 55986 > 4260 > 24260 > 782_GEOGSE_v1a > CCl2O > 98.9161 > defined organic > parent > tested chemical > Carbonyl Chloride (Phosgene) > 75-44-5 > single chemical compound > carbonyl dichloride > ClC(Cl)=O > ClC(Cl)=O > InChI=1/CCl2O/c2-1(3)4 > YGYAWVDWMABLBF-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE2565 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2565 $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 2.3036 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > 55987 > 135 > 39242 > 783_GEOGSE_v1a > C6H6 > 78.1118 > defined organic > parent > tested chemical > Benzene > 71-43-2 > single chemical compound > benzene > C1=CC=CC=C1 > C1=CC=CC=C1 > InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H > UHOVQNZJYSORNB-UHFFFAOYAH > 20080429 > microarray > Treatment > GSE10507;GSE6116;GSE12353 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353 $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 55988 > 1360 > 21360 > 784_GEOGSE_v1a > C7H8 > 92.1384 > defined organic > parent > tested chemical > Toluene > 108-88-3 > single chemical compound > toluene > CC1=CC=CC=C1 > CC1=CC=CC=C1 > InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 > YXFVVABEGXRONW-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE10507;GSE12353 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10507;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353 $$$$ 25 27 0 0 0 0 0 0 0 0999 V2000 2.3595 -3.1260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3595 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -2.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -2.3445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -1.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -7.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -7.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1156 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2578 -7.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4150 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4150 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5722 -7.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5722 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7144 -6.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7144 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8716 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0289 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 55989 > 17129 > 37129 > 785_GEOGSE_v1a > C19H20N2O3S > 356.4387 > defined organic > parent > tested chemical > Pioglitazone > 111025-46-8 > single chemical compound > 5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione > O=C(N2)C(SC2=O)CC1=CC=C(OCCC3=NC=C(CC)C=C3)C=C1 > O=C(N2)C(SC2=O)CC1=CC=C(OCCC3=NC=C(CC)C=C3)C=C1 > 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 > HYAFETHFCAUJAY-PKSOQXRJCR > 20080429 > microarray > Treatment > GSE1458;GSE2486;GSE8806 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8806 $$$$ 31 34 0 0 0 0 0 0 0 0999 V2000 1.1480 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -5.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -3.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -3.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2196 -4.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9158 -4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -3.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6806 -2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8566 -3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1588 -3.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0155 -4.2149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.3519 -4.1121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8488 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1338 -5.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8379 -6.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6899 -5.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4563 -5.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 -4.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0918 -4.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 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 > 55990 > 3719 > 23719 > 786_GEOGSE_v1a > C24H27NO5S > 441.5399 > defined organic > parent > tested chemical > Troglitazone > 97322-87-7 > single chemical compound > 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 > C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4 > C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4 > 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 > GXPHKUHSUJUWKP-LNNLXFCOCP > 20080429 > microarray > Vehicle > GSE1458;GSE1302 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1458;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1302 $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 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 > 55991 > 1166 > 21166 > 787_GEOGSE_v1a > C19H30O5 > 338.4385 > defined organic > parent > tested chemical > Piperonyl Butoxide > 51-03-6 > single chemical compound > 5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole > CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2 > CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2 > 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 > FIPWRIJSWJWJAI-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE6144 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6144 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55992 > 40903 > 788_GEOGSE_v1a > no structure > no structure > PPARalpha > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE5100 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5100 $$$$ 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 > 55993 > 3636 > 23636 > 789_GEOGSE_v1a > C33H30N4O2 > 514.6169 > defined organic > parent > tested chemical > Telmisartan > 144701-48-4 > single chemical compound > 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid > 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 > 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 > 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 > RMMXLENWKUUMAY-GLAYEKRECL > 20080429 > microarray > Treatment > GSE2486 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486 $$$$ 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 > 55994 > 3169 > 23169 > 790_GEOGSE_v1a > C25H28N6O > 428.5294 > defined organic > parent > tested chemical > Irbesartan > 138402-11-6 > single chemical compound > 2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one > C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5 > C5(CN1C(CCCC)=NC2(C1=O)CCCC2)=CC=C(C4=CC=CC=C4C3NN=NN=3)C=C5 > 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 > YOSHYTLCDANDAN-LELJVTLKCS > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE2486 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2486 $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 3.3971 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -1.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 -1.7519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6461 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 -2.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > 55995 > 21104 > 41104 > 791_GEOGSE_v1a > C5H9NO2 > 115.1305 > defined organic > parent > tested chemical > proline > 609-36-9 > single chemical compound > proline > O=C(O)C1NCCC1 > O=C(O)C1NCCC1 > InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H > ONIBWKKTOPOVIA-QDQILVOLCK > 20080429 > microarray > Combination_Treatment > GSE1208;GSE1209;GSE1211;GSE1212 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1208;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1209;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1211;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1212 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55996 > 40872 > 792_GEOGSE_v1a > no structure > no structure > Interleukin 17 (IL-17) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081003 > microarray > Treatment > GSE10240;GSE11345;GSE11367 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10240;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11345;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11367 $$$$ 74 76 0 0 1 0 0 0 0 0999 V2000 6.9530 -4.0351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6520 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -2.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2373 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -2.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0868 -2.0175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3010 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -2.0175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3010 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -2.0175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4545 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -0.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -5.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 -6.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 -2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -0.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 -4.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -6.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -1.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -1.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9568 -7.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -11.3215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6520 -11.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -9.9876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2373 -11.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -11.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -11.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 -9.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -11.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -9.9876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0868 -9.3373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3010 -11.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -9.3373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3010 -9.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -9.3373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4545 -11.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -7.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -13.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -13.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -11.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -12.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 -13.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -13.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 -9.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -8.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 -11.3382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -8.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -13.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -11.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 -7.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -7.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -8.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -8.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7067 -4.3852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.7067 -1.8675 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.6896 -10.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0235 -10.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6738 -11.4549 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 0 0 0 0 1 20 1 6 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 6 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 6 0 0 0 9 12 1 0 0 0 0 10 16 1 6 0 0 0 11 19 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 6 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 6 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 36 38 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 36 55 1 6 0 0 0 37 40 2 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 38 47 1 0 0 0 0 38 69 1 6 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 39 50 1 0 0 0 0 40 57 1 0 0 0 0 41 52 2 0 0 0 0 42 58 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 53 2 0 0 0 0 44 49 1 0 0 0 0 44 68 1 6 0 0 0 44 47 1 0 0 0 0 45 51 1 6 0 0 0 46 54 1 0 0 0 0 46 48 2 0 0 0 0 47 59 1 6 0 0 0 48 49 1 0 0 0 0 48 61 1 0 0 0 0 49 62 1 6 0 0 0 50 56 2 0 0 0 0 50 60 1 0 0 0 0 51 66 1 0 0 0 0 51 67 1 0 0 0 0 54 63 1 0 0 0 0 54 65 2 0 0 0 0 61 64 2 0 0 0 0 64 65 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 M END > 55997 > 21020 > 41020 > 793_GEOGSE_v1a > C46H58Cl2N4O18 > 1025.8747 > defined organic > complex 2HCl H2O C2H6O > tested chemical > doxycycline hyclate > 24390-14-5 > single chemical compound > stereochem > (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide - ethanol (2:1) dihydrochloride hydrate > O=C1[C@](C(O)=C([C@@]4([H])[C@@H](C)C3=C2C(O)=CC=C3)C2=O)(O)[C@]([C@H]4O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.O=C5[C@](C(O)=C([C@@]8([H])[C@@H](C)C7=C6C(O)=CC=C7)C6=O)(O)[C@]([C@H]8O)([H])[C@H](N(C)C)C(O)=C5C(N)=O.OCC.O.Cl.Cl > 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 > InChI=1/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1/f/h2*23H2;;;; > HALQELOKLVRWRI-PGMRQJLPDK > 20080429 > microarray > Treatment > GSE5249 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5249 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55998 > 41103 > 794_GEOGSE_v1a > no structure > no structure > progerin > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10123 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10123 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 55999 > 40905 > 795_GEOGSE_v1a > no structure > no structure > prostaglandin E2 receptor subtype EP2 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10621 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10621 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56000 > 40906 > 796_GEOGSE_v1a > no structure > no structure > prostaglandin E2 receptor subtype EP4 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10621 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10621 $$$$ 24 24 0 0 1 0 0 0 0 0999 V2000 0.3685 -4.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -5.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -4.6647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1165 -5.9283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -7.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -7.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -6.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -7.9396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3179 -7.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -9.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -8.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 -8.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -9.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 -9.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 -5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -4.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 -3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1087 -2.2008 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 5 7 1 1 0 0 0 7 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 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 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > 56001 > 21105 > 41105 > 797_GEOGSE_v1a > C20H30O4 > 334.4498 > defined organic > parent > tested chemical > prostaglandin J2 (PGJ2) > 60203-57-8 > single chemical compound > stereochem > (5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid > O=C1C=C[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > O=C1C=C[C@H](C/C=C\CCCC(O)=O)[C@H]1/C=C/[C@@H](O)CCCCC > InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1/f/h23H > UQOQENZZLBSFKO-GCBZVIIJDC > 20080429 > microarray > Treatment > GSE4329 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4329 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56002 > 40922 > 798_GEOGSE_v1a > no structure > no structure > Trypsin > 9002-07-7 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3686 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3686 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56003 > 40907 > 799_GEOGSE_v1a > no structure > no structuren > Proteinase K > 39450-01-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3686;GSE8558 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3686;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8558 $$$$ 20 13 0 0 0 0 0 0 0 0999 V2000 5.0288 -3.8154 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -3.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -2.7419 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6355 -4.8771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9554 -4.4221 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0507 -4.8888 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.3919 -3.8270 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.8455 -0.7234 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.2018 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -6.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -6.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -6.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -6.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4660 -1.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0974 -1.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6677 -1.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 56004 > 21092 > 41092 > 800_GEOGSE_v1a > H6Na3O10V > 285.9524 > inorganic > tested chemical > Pervanadate (POV) > NOCAS > single chemical compound > trisodium trioxido(oxo)vanadium - hydrogen peroxide (1:3) > O=[V]([O-])([O-])[O-].[H]OO[H].[H]OO[H].[H]OO[H].[Na+].[Na+].[Na+] > InChI=1/3Na.3H2O2.4O.V/c;;;3*1-2;;;;;/h;;;3*1-2H;;;;;/q3*+1;;;;;3*-1;/r3Na.O4V.3H2O2/c;;;1-5(2,3)4;3*1-2/h;;;;3*1-2H/q3*+1;-3;;; > PZYFJWVGRGEWGO-FQIUXRCLAL > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE2408 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2408 $$$$ 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 > 56005 > 21131 > 41131 > 801_GEOGSE_v1a > C28H26N4O3 > 466.531 > defined organic > parent > tested chemical > Staurosporine > 62996-74-1 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > HKSZLNNOFSGOKW-ZACPTUQYDP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1213;GSE1214;GSE1215;GSE1216 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1213;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1214;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1215;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1216 $$$$ 28 30 0 0 0 0 0 0 0 0999 V2000 2.1886 -2.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -4.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -5.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 -3.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4367 -3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4367 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4367 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5840 -3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5840 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 -3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8785 -3.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8785 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0434 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1906 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3379 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5028 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3379 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6500 -1.3414 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 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 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 13 17 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 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 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 25 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 56006 > 21055 > 41055 > 802_GEOGSE_v1a > C22H25N3O3 > 379.4522 > defined organic > parent > tested chemical > LAQ-824 > NOCAS > single chemical compound > (2E)-N-hydroxy-3-[4-({(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide > OCCN(CC3=CC=C(/C=C/C(NO)=O)C=C3)CCC1=CNC2=C1C=CC=C2 > OCCN(CC3=CC=C(/C=C/C(NO)=O)C=C3)CCC1=CNC2=C1C=CC=C2 > InChI=1/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+/f/h24H > BWDQBBCUWLSASG-NQOWPFMBDJ > 20080429 > microarray > Treatment > GSE3798 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3798 $$$$ 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 > 56007 > 3215 > 23215 > 803_GEOGSE_v1a > C18H34N2O6S > 406.5374 > defined organic > parent > tested chemical > lincomycin > 154-21-2 > single chemical compound > stereochem > methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-D-erythro-alpha-D-galacto-octopyranoside > [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 > [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 > 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 > OJMMVQQUTAEWLP-IWZVTJAUDJ > 20080429 > microarray > Treatment > GSE5759 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5759 $$$$ 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 > 56008 > 21030 > 41030 > 804_GEOGSE_v1a > C17H15ClO4 > 318.7516 > defined organic > parent > tested chemical > Fenofibric acid > 42017-89-0 > single chemical compound > 2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoic acid > O=C(O)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O > O=C(O)C(C)(C)OC2=CC=C(C=C2)C(C1=CC=C(Cl)C=C1)=O > 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 > MQOBSOSZFYZQOK-UYBDAZJACN > 20080429 > microarray > Treatment > GSE2699 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699 $$$$ 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 > 56009 > 20757 > 40757 > 805_GEOGSE_v1a > C18H23NO3S > 333.4451 > defined organic > parent > tested chemical > Ciglitizone > 74772-77-3 > single chemical compound > 5-{4-[(1-methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione > O=C(N2)C(SC2=O)CC1=CC=C(OCC3(C)CCCCC3)C=C1 > O=C(N2)C(SC2=O)CC1=CC=C(OCC3(C)CCCCC3)C=C1 > 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 > YZFWTZACSRHJQD-LILDFLRNCM > 20080429 > microarray > Treatment > GSE2699 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699 $$$$ 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 > 56010 > 21037 > 41037 > 806_GEOGSE_v1a > C21H18F3NO3S2 > 453.4977 > defined organic > parent > tested chemical > GW501516 > NOCAS > single chemical compound > {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid > FC(F)(F)C1=CC=C(C2=NC(C)=C(CSC3=CC=C(OCC(O)=O)C(C)=C3)S2)C=C1 > FC(F)(F)C1=CC=C(C2=NC(C)=C(CSC3=CC=C(OCC(O)=O)C(C)=C3)S2)C=C1 > 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 > YDBLKRPLXZNVNB-HXTKINSTCM > 20080429 > microarray > Treatment > GSE2699 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2699 $$$$ 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 > 56011 > 20413 > 40413 > 807_GEOGSE_v1a > C50H83NO21 > 1034.1881 > defined organic > parent > tested chemical > Tomatine > 17406-45-0 > single chemical compound > stereochem > (3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside > [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 > [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 > 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 > REJLGAUYTKNVJM-SGXCCWNXBK > 20080429 > microarray > Treatment > GSE4669 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4669 $$$$ 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 > 56012 > 17102 > 37102 > 808_GEOGSE_v1a > C27H45NO2 > 415.6517 > defined organic > parent > tested chemical > Tomatidine > 77-59-8 > single chemical compound > stereochem > (3beta,5alpha,25S)-spirosolan-3-ol > 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 > 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 > 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 > XYNPYHXGMWJBLV-VXPJTDKGBR > 20080429 > microarray > Treatment > GSE1927 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1927 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 3.4434 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -3.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -1.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0283 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 56013 > 20940 > 40940 > 809_GEOGSE_v1a > C3H3BrO3 > 166.9581 > defined organic > parent > tested chemical > 3-bromopyruvic acid > 1113-59-3 > single chemical compound > 3-bromo-2-oxopropanoic acid > O=C(O)C(CBr)=O > O=C(O)C(CBr)=O > InChI=1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H > PRRZDZJYSJLDBS-BRMMOCHJCG > 20080429 > microarray > Treatment > GSE8957 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8957 $$$$ 14 12 0 0 0 0 0 0 0 0999 V2000 8.2628 -2.9396 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5939 -1.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 -3.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -2.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -3.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9412 -4.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 -2.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -1.5923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8145 -3.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -1.1400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6595 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 10 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > 56014 > 14649 > 34649 > 810_GEOGSE_v1a > C6H17N2O5P > 228.1833 > defined organic > complex isopropylamine (C3H9N) > tested chemical > Round up hi-load herbicide > 38641-94-0 > single chemical compound > parent [1071-83-6] > propan-2-aminium [(phosphonomethyl)amino]acetate > O=P(O)(O)CNCC([O-])=O.[NH3+]C(C)C > O=P(O)(O)CNCC(O)=O > InChI=1/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3/fC3H7NO5P.C3H10N/h7-8H;4H/q-1;+1 > ZEKANFGSDXODPD-JRWWDYLCCT > 20080429 > microarray > Treatment > GSE9362 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9362 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.1607 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -1.9865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3042 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -2.6507 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 56015 > 20609 > 40609 > 811_GEOGSE_v1a > C5H11NO2Se > 196.1063 > organometallic > tested chemical > Selenomethionine > 1464-42-2 > single chemical compound > 2-amino-4-(methylselanyl)butanoic acid > O=C(O)C(CC[Se]C)N > InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H > RJFAYQIBOAGBLC-QDQILVOLCL > 20080429 > microarray > Treatment > GSE8769 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8769 $$$$ 20 18 0 0 1 0 0 0 0 0999 V2000 3.4545 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -3.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -1.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -3.9895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -3.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -5.9843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4545 -7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -7.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -5.3224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 -5.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -3.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -4.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 -3.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0671 -1.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 M END > 56016 > 21002 > 41002 > 812_GEOGSE_v1a > C8H18N3O8P > 315.2176 > defined organic > complex 2H2O > tested chemical > cidofovir (CDV) > 149394-66-1 > single chemical compound > stereochem > ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate > NC(C=CN1C[C@H](OCP(O)(O)=O)CO)=NC1=O.O.O > NC(C=CN1C[C@H](OCP(O)(O)=O)CO)=NC1=O.O.O > InChI=1/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1/f/h14-15H,9H2;; > FPKARFMSZDBYQF-ATYKNNFYDG > 20080429 > microarray > Treatment > GSE1640 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1640 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 1.3304 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -4.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3304 -3.4556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -2.3037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3304 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -3.4556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3216 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -4.6075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9912 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 M END > 56017 > 2910 > 22910 > 813_GEOGSE_v1a > C6H12O6 > 180.1559 > defined organic > parent > tested chemical > D-Glucose > 50-99-7 > single chemical compound > stereochem > D-glucopyranose > O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O > O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 > WQZGKKKJIJFFOK-GASJEMHNBW > 20080429 > microarray > Vehicle > GSE3821;GSE4683;GSE5027 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3821;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027 $$$$ 33 36 0 0 1 0 0 0 0 0999 V2000 5.7467 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -5.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -3.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -5.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -5.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -7.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 -3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -7.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3294 -1.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 -5.9550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8836 -7.1191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8836 -4.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 -7.1191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2314 -4.8032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9053 -5.9550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2096 -8.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 -8.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2532 -5.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2532 -3.6392 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 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 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 1 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 32 1 6 0 0 0 28 31 1 1 0 0 0 32 33 1 0 0 0 0 M END > 56018 > 21110 > 41110 > 814_GEOGSE_v1a > C21H20O12 > 464.3763 > defined organic > parent > tested chemical > Quercetin-3-glucoside > 482-35-9 > single chemical compound > stereochem > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl D-glucopyranoside > O=C1C(OC3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C4=CC(O)=C(O)C=C4)OC2=C1C(O)=CC(O)=C2 > O=C1C(OC3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(C4=CC(O)=C(O)C=C4)OC2=C1C(O)=CC(O)=C2 > InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1 > OVSQVDMCBVZWGM-CAWYGJOUBJ > 20080429 > microarray > Treatment > GSE6200 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6200 $$$$ 18 16 0 0 0 0 0 0 0 0999 V2000 1.3330 -2.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -0.8483 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3330 -3.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6941 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0118 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1479 -3.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 56019 > 6031 > 26031 > 815_GEOGSE_v1a > C12H25NaO4S > 288.3793 > defined organic > salt Na > tested chemical > Sodium dedecyl sulfate > 151-21-3 > single chemical compound > parent [151-41-7] > sodium dodecyl sulfate > [Na+].[O-]S(=O)(=O)OCCCCCCCCCCCC > S(=O)(=O)(O)OCCCCCCCCCCCC > InChI=1/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1/fC12H25O4S.Na/q-1;m > DBMJMQXJHONAFJ-AITAGSLOCU > 20080429 > microarray > Treatment > GSE9364 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9364 $$$$ 17 20 0 0 0 0 0 0 0 0999 V2000 2.2200 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -3.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -5.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 M END > 56020 > 20525 > 40525 > 816_GEOGSE_v1a > C14H8N2O > 220.2261 > defined organic > parent > tested chemical > SP600125 > 126-56-6 > single chemical compound > C.I. 70300; tautomers > dibenzo[cd,g]indazol-6(2H)-one > O=C2C1=CC=CC=C1C3=NNC4=CC=CC2=C34 > O=C2C1=CC=CC=C1C3=NNC4=CC=CC2=C34 > InChI=1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)/f/h15H > ACPOUJIDANTYHO-YAQRNVERCZ > 20080429 > microarray > Treatment > GSE4828 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4828 $$$$ 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 > 56021 > 17166 > 37166 > 817_GEOGSE_v1a > C18H38NO5P > 379.4718 > defined organic > parent > tested chemical > Sphingosine 1-phosphate (S1P) > 26993-30-6 > single chemical compound > stereochem > (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate > N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(O)(O)=O > N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(O)(O)=O > 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 > DUYSYHSSBDVJSM-YIUDMRTDDG > 20080429 > microarray > Treatment > GSE4817;GSE396 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4817;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE396 $$$$ 32 36 0 0 1 0 0 0 0 0999 V2000 3.4499 -4.9434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4499 -6.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -4.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -6.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -4.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -6.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -4.2597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7533 -4.9434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6279 -6.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -6.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6279 -2.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -4.2597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9103 -2.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1619 -4.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 -3.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1619 -2.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4046 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4346 -2.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4346 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5179 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -5.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -3.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -5.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -6.9313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -8.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -8.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -8.9297 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 25 1 1 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 23 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 6 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 10 29 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 28 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 18 1 6 0 0 0 17 19 1 1 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 24 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 M END > 56022 > 14186 > 34186 > 818_GEOGSE_v1a > C24H32O4S > 416.5735 > defined organic > parent > tested chemical > Spironolactone > 52-01-7 > single chemical compound > stereochem > S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate > O=C1C=C3[C@]([C@@]2([H])CC[C@@]4(C)[C@](CC[C@](O5)4CCC5=O)([H])[C@@]([H])2[C@H](SC(C)=O)C3)(C)CC1 > O=C1C=C3[C@]([C@@]2([H])CC[C@@]4(C)[C@](CC[C@](O5)4CCC5=O)([H])[C@@]([H])2[C@H](SC(C)=O)C3)(C)CC1 > InChI=1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 > LXMSZDCAJNLERA-ZHYRCANABW > 20080429 > microarray > Treatment > GSE10144 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10144 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56023 > 40821 > 819_GEOGSE_v1a > no structure > no structure > B-cell Activating Factor (BAFF) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE372 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE372 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56024 > 40822 > 820_GEOGSE_v1a > no structure > no structure > B-cell attracting chemokine 1 > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE373 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE373 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56025 > 37149 > 821_GEOGSE_v1a > no structure > no structure > Bombesin > 31362-50-2 > macromolecule > tetradecapeptide > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE374 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE374 $$$$ 37 39 0 0 1 0 0 0 0 0999 V2000 14.5567 -3.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3992 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3992 -2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5567 -1.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2933 -2.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2592 -1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2592 -3.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 -2.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2592 -0.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6269 -6.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4872 -6.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5746 -5.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9081 -7.8571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2235 -7.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1189 -8.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9776 -8.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2420 -6.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2599 -7.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9789 -4.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0322 -6.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0676 -7.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0845 -3.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 -3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 -3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5382 -3.2972 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 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 23 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 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 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 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 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > 56026 > 20999 > 40999 > 822_GEOGSE_v1a > C23H30ClN7O6 > 535.9806 > defined organic > complex HCl > tested chemical > CGS-21680 hydrochloride (Adenosine) > 124182-57-6 > single chemical compound > stereochem; parent [124182-57-6] > 3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid hydrochloride > NC1=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=NC2=C1N=CN2[C@@H]3O[C@H]([C@](NCC)=O)[C@@H](O)[C@H]3O.Cl > NC1=NC(NCCC4=CC=C(CCC(O)=O)C=C4)=NC2=C1N=CN2[C@@H]3O[C@H]([C@](NCC)=O)[C@@H](O)[C@H]3O > InChI=1/C23H29N7O6.ClH/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H/t16-,17+,18-,22+;/m0./s1/f/h25-26,31H,24H2; > QPHVMNOEKKJYJO-KQHSKFGBDT > 20080429 > microarray > Treatment > GSE377 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE377 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56027 > 40836 > 823_GEOGSE_v1a > no structure > no structure > CpG-oligodeoxynucleotide > NOCAS > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE378 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE378 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 1.1542 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -1.9936 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 56028 > 17154 > 37154 > 824_GEOGSE_v1a > C6H15N3S > 161.2684 > defined organic > parent > tested chemical > Dimaprit > 65119-89-3 > single chemical compound > 3-(dimethylamino)propyl imidothiocarbamate > NC(SCCCN(C)C)=N > NC(SCCCN(C)C)=N > InChI=1/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/f/h7H,8H2 > OLHQOJYVQUNWPL-KDOJDUBTCP > 20080429 > microarray > Treatment > GSE379 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE379 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56029 > 40848 > 825_GEOGSE_v1a > no structure > no structure > Epstein Barr Virus-induced molecule-1 Ligand Chemokine (ELC) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE380 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE380 $$$$ 30 30 0 0 0 0 0 0 0 0999 V2000 4.6143 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -3.9689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4526 -5.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -3.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -5.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 -3.3236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9214 -5.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 -1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 -3.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3741 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3741 -1.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5196 -3.9851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5196 -5.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9883 -3.3236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6812 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8267 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1338 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6651 -5.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6812 -7.3086 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 1 0 0 0 0 2 5 1 0 0 0 0 4 7 1 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 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 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 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 M END > 56030 > 21077 > 41077 > 826_GEOGSE_v1a > C21H31N3O5S > 437.5529 > defined organic > parent > tested chemical > N-Formyl-methionyl-leucyl-phenylalanine (fMLP) > 59880-97-6 > single chemical compound > N-formylmethionylleucylphenylalanine > O=C(O)C(NC(C(NC(C(CCSC)NC=O)=O)CC(C)C)=O)CC1=CC=CC=C1 > O=C(O)C(NC(C(NC(C(CCSC)NC=O)=O)CC(C)C)=O)CC1=CC=CC=C1 > InChI=1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/f/h22-24,28H > PRQROPMIIGLWRP-IFESYYQQCV > 20080429 > microarray > Treatment > GSE381 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE381 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56031 > 40867 > 827_GEOGSE_v1a > no structure > no structure > Insulin-like growth factor 1 gamma > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE385 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE385 $$$$ 24 23 0 0 1 0 0 0 0 0999 V2000 1.1020 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -4.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9562 -4.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1327 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4330 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6314 -2.7412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4744 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 -0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0169 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -2.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -2.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7748 -2.0938 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 1 0 0 0 0 5 23 1 1 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 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 6 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 > 56032 > 17162 > 37162 > 828_GEOGSE_v1a > C20H32O4 > 336.4657 > defined organic > parent > tested chemical > Leukotriene B4 (LTB4) > 71160-24-2 > single chemical compound > stereochem > (5R,6E,8E,10Z,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid > O=C(O)CCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C\C=C/CCCCC > O=C(O)CCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C\C=C/CCCCC > InChI=1/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10-,15-11+/t18-,19-/m0/s1/f/h23H > VNYSSYRCGWBHLG-FTJYEVMVDL > 20080429 > microarray > Treatment > GSE390;GSE9332 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE390;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9332 $$$$ 29 28 0 0 0 0 0 0 0 0999 V2000 5.8074 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2691 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4338 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8956 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0765 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1765 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1765 -7.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9956 -7.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9956 -9.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8956 -9.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8309 -11.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 -11.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 -13.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -13.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -3.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -5.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -3.8015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2809 -3.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -3.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -1.1809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 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 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 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 2 0 0 0 0 M END > 56033 > 21061 > 41061 > 829_GEOGSE_v1a > C21H41O7P > 436.5198 > defined organic > parent > tested chemical > Lysophosphatidic Acid > 325465-93-8 > single chemical compound > stereochem > 2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate > O=C(OCC(O)COP(O)(O)=O)CCCCCCC\C=C/CCCCCCCC > O=C(OCC(O)COP(O)(O)=O)CCCCCCC\C=C/CCCCCCCC > InChI=1/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/f/h24-25H > WRGQSWVCFNIUNZ-AOQDWTPEDD > 20080429 > microarray > Treatment > GSE388 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE388 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56034 > 40882 > 830_GEOGSE_v1a > no structure > no structure > Macrophage inflammatory protein-3 (MIP3) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE391 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE391 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56035 > 40890 > 831_GEOGSE_v1a > no structure > no structure > Neurokinin beta (NEB) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2464 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2464 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56036 > 37164 > 832_GEOGSE_v1a > no structure > no structure > Neuropeptide Y > 82785-45-3 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_Treatment > GSE393 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE393 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56037 > 40558 > 833_GEOGSE_v1a > no structure > no structure > Nerve Growth Factor (NGF) > 9061-61-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE392 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE392 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56038 > 40900 > 834_GEOGSE_v1a > no structure > Platelet activating factor > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE394 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE394 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56039 > 40917 > 835_GEOGSE_v1a > no structure > no structure > Stromal cell derived factor-1 (SDF1-alpha > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE397 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE397 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56040 > 40911 > 836_GEOGSE_v1a > no structure > no structure > Secondary lymphoid-organ chemokine (SLC) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE398 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE398 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56041 > 40837 > 837_GEOGSE_v1a > no structure > no structure > Cytokine Mix (CM) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1486 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1486 $$$$ 47 51 0 0 1 0 0 0 0 0999 V2000 13.5178 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5178 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3688 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3688 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2333 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2333 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0708 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0708 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 -3.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3688 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 -1.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0708 -5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2333 -5.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 -5.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 -5.3260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6237 -5.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -7.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -5.3260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -5.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -7.9890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -7.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -9.3138 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3122 -9.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -7.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -11.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -9.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 -9.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -5.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -3.9742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1220 -4.6501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8925 -3.5822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2581 -1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -1.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -3.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -2.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7592 -3.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1104 -2.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -2.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0570 -4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -4.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 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 > 56042 > 20421 > 40421 > 838_GEOGSE_v1a > C31H33N3O11 > 623.6072 > defined organic > parent > tested chemical > Azinomycin B > 106486-76-4 > single chemical compound > stereochem; tautomers > (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 > 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 > 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 > 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 > BXBILKWOMGKBGJ-PNTXVZLWDT > 20080429 > microarray > Treatment > GSE4311 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4311 $$$$ 16 18 0 0 0 0 0 0 0 0999 V2000 3.4252 -4.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -1.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -3.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -3.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -5.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -4.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 56043 > 21108 > 41108 > 839_GEOGSE_v1a > C13H10N2O > 210.2313 > defined organic > parent > tested chemical > pyocyanine > 85-66-5 > single chemical compound > 5-methylphenazin-1(5H)-one > O=C2C1=NC3=C(C=CC=C3)N(C)C1=CC=C2 > O=C2C1=NC3=C(C=CC=C3)N(C)C1=CC=C2 > InChI=1/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 > YNCMLFHHXWETLD-UHFFFAOYAI > 20080429 > microarray > Treatment > GSE6185 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6185 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56044 > 40864 > 840_GEOGSE_v1a > no structure > no structure > Human Serum Albumin (HAS) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10648;GSE5240 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10648;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5240 $$$$ 23 23 0 0 1 0 0 0 0 0999 V2000 1.0229 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -1.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -2.1068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7174 -3.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.7098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2975 -2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 -2.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6637 -3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9002 -3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8468 -3.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0833 -3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0451 -4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 -0.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -3.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -5.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2664 -4.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 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 1 0 0 0 0 4 20 1 1 0 0 0 6 7 1 0 0 0 0 6 17 1 1 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 16 1 0 0 0 0 16 23 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 2 0 0 0 0 M END > 56045 > 21135 > 41135 > 841_GEOGSE_v1a > C17H28O6 > 328.4006 > defined organic > parent > tested chemical > Supiculisporic Acid > 469-77-2 > single chemical compound > stereochem > (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid > O=C1O[C@@]([C@@H]([C@@](O)=O)CCCCCCCCCC)([C@@](O)=O)CC1 > O=C1O[C@@]([C@@H]([C@@](O)=O)CCCCCCCCCC)([C@@](O)=O)CC1 > InChI=1/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+/m1/s1/f/h19,21H > TUXHHVJPGQUPCF-QGWLACGMDG > 20080429 > microarray > Treatment > GSE9462 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9462 $$$$ 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 > 56046 > 21098 > 41098 > 842_GEOGSE_v1a > C65H76N22O12 > 1357.4391 > defined organic > parent > tested chemical > Polyamide1 > NOCAS > single chemical compound > stereochem > 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 > 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 > 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 > 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 > IFWPMTBDPBSCRY-INNMPVNSDD > 20080429 > microarray > Treatment > GSE7708 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7708 $$$$ 15 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8705 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 7.1478 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1478 -3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -4.3054 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1518 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7893 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0915 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4500 -1.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1478 -1.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 -4.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -3.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 56047 > 20477 > 40477 > 843_GEOGSE_v1a > C6H8FeNO7 > 261.9752 > organometallic > tested chemical > Ferric Ammonium Citrate > 1185-57-5 > single chemical compound > iron(3+) 2-hydroxypropane-1,2,3-tricarboxylate ammoniate > [O-]C(C(CC([O-])=O)(O)CC([O-])=O)=O.[Fe+3].N > InChI=1/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q;+3;/p-3/fC6H5O7.Fe.H3N/q-3;m; > FRHBOQMZUOWXQL-ULKSGUSVCW > 20080429 > microarray > Treatment > GSE3755;GSE3715;GSE3573 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3755;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3715;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3573 $$$$ 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 > 56048 > 21046 > 41046 > 844_GEOGSE_v1a > C22H32O4 > 360.4871 > defined organic > parent > tested chemical > iloprost > 78919-13-8 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > HIFJCPQKFCZDDL-CZVXGWCTDZ > 20080429 > microarray > Treatment > GSE2676 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2676 $$$$ 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 > 56049 > 20894 > 40894 > 845_GEOGSE_v1a > C22H32N2O8S2Zn > 582.0371 > organometallic > tested chemical > PCI 5002 > NOCAS > single chemical compound > bis[1-(hydroxy-kO)-5-{[2-(2-methoxyethoxy)ethoxy]methyl}-2-(sulfanyl-kS)pyridiniumato(2-)]zinc > COCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOC)=C3)4O[N+]1=C2 > 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 > VFZMUPQYLQONHM-ANRQWCRXCO > 20080429 > microarray > Treatment > GSE6960;GSE6962 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6960;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6962 $$$$ 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 > 56050 > 20896 > 40896 > 846_GEOGSE_v1a > C26H40N2O10S2Zn > 670.1422 > organometallic > tested chemical > PCI 5003 > NOCAS > single chemical compound > bis[1-(hydroxy-kO)-2-(sulfanyl-kS)-5-(2,5,8,11-tetraoxadodec-1-yl)pyridiniumato(2-)]zinc > COCCOCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOCCOC)=C3)4O[N+]1=C2 > COCCOCCOCCOCC2=CC=C1S[Zn-2](O[N+]3=C(S4)C=CC(COCCOCCOCCOC)=C3)4O[N+]1=C2 > 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 > PRAKKIFOAXTCQT-IZGSJXFVCI > 20080429 > microarray > Treatment > GSE6962 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6962 $$$$ 35 38 0 0 1 0 0 0 0 0999 V2000 7.5889 -1.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5889 -2.5106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5048 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -3.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6873 -0.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 -1.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6873 -3.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7714 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0125 -1.2410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5889 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7714 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6873 -4.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -4.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -3.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -5.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -5.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 -4.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1950 -3.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1950 -1.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1109 -3.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2649 -3.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1109 -0.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 -3.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6416 -1.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8728 -1.6262 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 12 1 6 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 27 1 6 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 6 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 1 0 0 0 9 10 1 0 0 0 0 9 15 1 1 0 0 0 9 33 1 0 0 0 0 10 34 1 6 0 0 0 10 35 1 1 0 0 0 11 33 1 0 0 0 0 11 32 1 6 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 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 30 1 1 0 0 0 34 35 1 0 0 0 0 M END > 56051 > 1298 > 21298 > 847_GEOGSE_v1a > C24H34O9 > 466.5214 > defined organic > parent > tested chemical > T-2 Toxin > 21259-20-1 > single chemical compound > stereochem > (3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate > CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3 > CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3 > InChI=1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 > BXFOFFBJRFZBQZ-QYWOHJEZBH > 20080429 > microarray > Treatment > GSE10103 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10103 $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 3.4541 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -3.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -5.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3624 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -5.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3624 -7.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5138 -5.3194 0.0000 O 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 2.3028 -5.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -5.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -5.9872 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 23 1 0 0 0 0 5 6 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 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 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 56052 > 20998 > 40998 > 848_GEOGSE_v1a > C19H21NO5 > 343.3737 > defined organic > parent > tested chemical > CGS 23425 [N-[3,5-dimethyl-4-(4'-hydroxy-3'-isopropylphenoxy)-phenyl]-oxamic acid] > NOCAS > single chemical compound > ({4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}amino)(oxo)acetic acid > O=C(C(O)=O)NC1=CC(C)=C(OC2=CC=C(O)C(C(C)C)=C2)C(C)=C1 > O=C(C(O)=O)NC1=CC(C)=C(OC2=CC=C(O)C(C(C)C)=C2)C(C)=C1 > InChI=1/C19H21NO5/c1-10(2)15-9-14(5-6-16(15)21)25-17-11(3)7-13(8-12(17)4)20-18(22)19(23)24/h5-10,21H,1-4H3,(H,20,22)(H,23,24)/f/h20,23H > UOJMJBUYXYEPFX-ARKZRILECI > 20080429 > microarray > Treatment > GSE602 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE602 $$$$ 32 33 0 0 0 0 0 0 0 0999 V2000 3.1769 -2.1353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 -3.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -1.7447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1299 -3.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7754 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8952 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0670 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2127 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3845 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5042 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6760 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8218 -2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9936 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1133 -2.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2851 -1.5624 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 20.4674 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4829 -2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7694 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3943 -1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -3.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -4.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -4.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -5.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7224 -1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2171 -2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5452 -2.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0399 -3.9841 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 3 5 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 23 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 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 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 29 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 56053 > 20978 > 40978 > 849_GEOGSE_v1a > C26H46N2O2S2 > 482.7845 > defined organic > parent > tested chemical > bisthiazolium T4 > NOCAS > single chemical compound > ammonium > 3,3'-dodecane-1,12-diylbis[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium] > CC1=C(CCOC)SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(CCOC)=C2C > CC1=C(CCOC)SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(CCOC)=C2C > InChI=1/C26H46N2O2S2/c1-23-25(15-19-29-3)31-21-27(23)17-13-11-9-7-5-6-8-10-12-14-18-28-22-32-26(24(28)2)16-20-30-4/h21-22H,5-20H2,1-4H3/q+2 > BOARKVSPOSDCGQ-UHFFFAOYAU > 20080429 > microarray > Treatment > GSE4582 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4582 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 6.9502 -2.4215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6334 -3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -4.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -1.9917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9502 -3.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4908 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -4.3818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3272 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9734 -3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -4.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2081 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -5.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -4.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4765 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3403 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -3.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -5.0632 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 9 1 0 0 0 0 1 21 1 1 0 0 0 2 10 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 13 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 1 0 0 0 4 22 1 6 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 6 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 17 20 1 0 0 0 0 17 19 2 0 0 0 0 23 24 1 0 0 0 0 M END > 56054 > 16510 > 36510 > 850_GEOGSE_v1a > C22H30O2 > 326.4724 > defined organic > parent > tested chemical > Promegestone (R5020) > 34184-77-5 > single chemical compound > stereochem > (17beta)-17-methyl-17-propionylestra-4,9-dien-3-one > O=[C@](CC)[C@](CC2)(C)[C@](CC1)(C)[C@]2([H])[C@@](CC4)([H])C1=C(CC3)C4=CC3=O > O=[C@](CC)[C@](CC2)(C)[C@](CC1)(C)[C@]2([H])[C@@](CC4)([H])C1=C(CC3)C4=CC3=O > InChI=1/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 > QFFCYTLOTYIJMR-XMGTWHOFBR > 20080429 > microarray > Treatment > GSE9286 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9286 $$$$ 22 23 0 0 0 0 0 0 0 0999 V2000 5.7589 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9031 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0472 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -3.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9031 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -3.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3864 -3.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3864 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3864 -5.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7128 -3.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 19 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 13 14 3 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 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 M END > 56055 > 20960 > 40960 > 851_GEOGSE_v1a > C17H14N2O3 > 294.3047 > defined organic > parent > tested chemical > AG490 > NOCAS > single chemical compound > stereochem > (2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide > O=C(NCC2=CC=CC=C2)/C(C#N)=C/C1=CC=C(O)C(O)=C1 > O=C(NCC2=CC=CC=C2)/C(C#N)=C/C1=CC=C(O)C(O)=C1 > InChI=1/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+/f/h19H > TUCIOBMMDDOEMM-JQIBVDSFDZ > 20080429 > microarray > Treatment > GSE9286 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9286 $$$$ 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 > 56056 > 12278 > 32278 > 852_GEOGSE_v1a > C46H56N4O10 > 824.9576 > defined organic > parent > tested chemical > Vincristine > 57-22-7 > single chemical compound > stereochem > 22-oxovincaleukoblastine > 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 > 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 > 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 > OGWKCGZFUXNPDA-XQKSVPLYBW > 20080429 > microarray > Treatment > GSE2238 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2238 $$$$ 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 > 56057 > 3227 > 23227 > 853_GEOGSE_v1a > C22H23ClN6O > 422.9106 > defined organic > parent > tested chemical > Losartan > 114798-26-4 > single chemical compound > (2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol > N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC > N4(CC3C=CC(C2C(C1NN=NN=1)=CC=CC=2)=CC=3)C(CO)=C(Cl)N=C4CCCC > 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 > PSIFNNKUMBGKDQ-LNNLXFCOCF > 20080429 > microarray > Treatment > GSE1557 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1557 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56058 > 40921 > 854_GEOGSE_v1a > no structure > no structure > Transforming Growth Factor-beta2 (TGF- beta2) > 157238-32-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE7144 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7144 $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -1.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -1.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2119 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3634 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5149 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 56059 > 21099 > 41099 > 855_GEOGSE_v1a > C8H19N5 > 185.27 > defined organic > parent > monomer of polymer > polyhexamethylene biguanide (PHMB) > 28757-47-3 > macromolecule > average 11 units; average molecule weight 2000 > N-hexylimidodicarbonimidic diamide > NC(NC(NCCCCCC)=N)=N > NC(NC(NCCCCCC)=N)=N > InChI=1/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)/f/h9,11-13H,10H2 > VAZJLPXFVQHDFB-DHRPRCCFCZ > 20080429 > microarray > Treatment > GSE2827 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2827 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 3.4658 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 56060 > 11591 > 31591 > 856_GEOGSE_v1a > C3H6O3 > 90.0779 > defined organic > parent > tested chemical > methoxyacetic acid > 625-45-6 > single chemical compound > methoxyacetic acid > O=C(COC)O > O=C(COC)O > InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H > RMIODHQZRUFFFF-JLSKMEETCT > 20080429 > microarray > Treatment > GSE10032 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10032 $$$$ 21 23 0 0 0 0 0 0 0 0999 V2000 3.4554 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -5.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -7.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2144 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 56061 > 20949 > 40949 > 857_GEOGSE_v1a > C17H14O4 > 282.2907 > defined organic > parent > tested chemical > 5,6-Dimethylxanthenone-4-Acetic Acid (DMXAA) > 117570-53-3 > single chemical compound > (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid > O=C2C1=CC=C(C)C(C)=C1OC3=C2C=CC=C3CC(O)=O > O=C2C1=CC=C(C)C(C)=C1OC3=C2C=CC=C3CC(O)=O > InChI=1/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)/f/h18H > XGOYIMQSIKSOBS-GPQMBLKYCO > 20080429 > microarray > Treatment > GSE7194 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7194 $$$$ 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 > 56062 > 20849 > 40849 > 858_GEOGSE_v1a > C13H11ClF3N3OS > 349.7591 > defined organic > parent > tested chemical > erstressin > NOCAS > single chemical compound > (E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-N-hydroxymethanimine > ClC1=C(CSC2=C(/C=N/O)C(C(F)(F)F)=NN2C)C=CC=C1 > ClC1=C(CSC2=C(/C=N/O)C(C(F)(F)F)=NN2C)C=CC=C1 > 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+ > HWIUCKJBBBFNGG-NGYBGAFCBW > 20080429 > microarray > Treatment > GSE7806 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7806 $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 2.4773 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -3.1219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1003 -4.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -5.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2092 -5.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 -6.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -5.4150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -2.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 56063 > 20891 > 40891 > 859_GEOGSE_v1a > C13H14ClN3OS > 295.7878 > defined organic > parent > tested chemical > nostressin > NOCAS > single chemical compound > (E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3-dimethyl-1H-pyrazol-4-yl}-N-hydroxymethanimine > ClC1=C(CSC2=C(/C=N/O)C(C)=NN2C)C=CC=C1 > ClC1=C(CSC2=C(/C=N/O)C(C)=NN2C)C=CC=C1 > InChI=1/C13H14ClN3OS/c1-9-11(7-15-18)13(17(2)16-9)19-8-10-5-3-4-6-12(10)14/h3-7,18H,8H2,1-2H3/b15-7+ > XSYAVUTWRGAPQI-VIZOYTHABL > 20080429 > microarray > Treatment > GSE7806 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7806 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56064 > 37664 > 860_GEOGSE_v1a > no structure > no structure > insulin > 9004-10-8 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4683 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4683 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56065 > 40589 > 861_GEOGSE_v1a > no structure > no structure > platelet-derived growth factor AA (PDGF-AA) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE3251 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3251 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56066 > 41122 > 862_GEOGSE_v1a > no structure > no structure > Semaphorin 3B (SEMA3B) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10431 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10431 $$$$ 17 19 0 0 0 0 0 0 0 0999 V2000 5.7502 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -2.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -0.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7916 -1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -2.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -3.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 56067 > 12630 > 32630 > 863_GEOGSE_v1a > C12H11N5 > 225.2492 > defined organic > parent > tested chemical > 6-Benzyl adenine > 1214-39-7 > single chemical compound > tautomers > N-benzyl-1H-purin-6-amine > C12=NC=NC1=C(NCC3=CC=CC=C3)NC=N2 > C12=NC=NC1=C(NCC3=CC=CC=C3)NC=N2 > InChI=1/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)/f/h13,16H > NWBJYWHLCVSVIJ-JHVZOGCYCZ > 20080429 > microarray > Treatment > GSE1766 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1766 $$$$ 48 51 0 0 0 0 0 0 0 0999 V2000 0.0000 -9.7349 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -11.0668 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 13.2998 -19.5873 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.9657 -18.4316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1214 -19.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 -17.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6317 -17.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -16.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6317 -14.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -13.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6338 -13.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 -12.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 -12.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -11.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 -10.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 -10.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6338 -11.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -9.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 -9.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -8.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6576 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -6.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 -8.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -5.7587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -5.7587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -4.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -4.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -3.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -3.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -3.4474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -3.4474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6639 -4.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -2.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9636 -14.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6296 -13.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6296 -16.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9615 -16.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6275 -17.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9615 -18.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6296 -18.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9636 -17.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 41 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 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 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 21 24 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 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 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 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 M END > 56068 > 2816 > 22816 > 864_GEOGSE_v1a > C32H22N6Na2O6S2 > 696.6632 > defined organic > salt 2Na > tested chemical > Congo Red > 573-58-0 > single chemical compound > C.I. 22120 > disodium 3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonate) > [Na+].[Na+].[O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S([O-])(=O)=O)c(N)c6ccccc56 > OS(=O)(=O)c5cc(/N=N/c1ccc(cc1)c2ccc(cc2)/N=N/c4cc(c3ccccc3c4N)S(O)(=O)=O)c(N)c6ccccc56 > InChI=1/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;/fC32H22N6O6S2.2Na/q-2;2m > IQFVPQOLBLOTPF-BFXBVCAWDS > 20080429 > microarray > Treatment > GSE4049;GSE2105;GSE2106 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2105;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2106 $$$$ 64 69 0 0 0 0 0 0 0 0999 V2000 16.1211 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1211 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9563 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9563 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1211 -2.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.4446 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7710 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1211 -1.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4241 -6.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7271 -6.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5623 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5623 -4.6325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7271 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8653 -4.6325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8653 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7271 -2.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8653 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8653 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0036 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5623 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5623 -0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0036 -6.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1683 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1683 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3066 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3066 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4714 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4714 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5150 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5150 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -5.9825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0267 -5.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7003 -5.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -7.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 -1.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -1.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -3.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -3.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 -5.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -8.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 -8.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -1.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6533 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7916 -3.9972 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 1 7 1 0 0 0 0 2 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 2 0 0 0 0 6 64 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 11 13 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 17 25 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 20 21 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 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 42 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 49 1 0 0 0 0 47 48 2 0 0 0 0 48 56 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 51 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 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 2 0 0 0 0 60 62 2 0 0 0 0 61 62 1 0 0 0 0 63 64 2 0 0 0 0 M END > 56069 > 9264 > 29264 > 865_GEOGSE_v1a > C40H44N12O10S2 > 916.9818 > defined organic > parent > tested chemical > Calcofluor > 4404-43-7 > single chemical compound > C.I. Fluorescent brightening agent 28 > 2,2'-(E)-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid] > O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)(O)=O)(O)=O > O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)(O)=O)(O)=O > InChI=1/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+/f/h41-44,57,60H > CNGYZEMWVAWWOB-UWXHAKKLDB > 20080429 > microarray > Combination_Treatment > GSE4049 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4049 $$$$ 9 7 0 0 0 0 0 0 0 0999 V2000 2.9891 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -1.9840 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8879 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 M END > 56070 > 7835 > 34925 > 866_GEOGSE_v1a > C6H7KO2 > 150.2169 > defined organic > salt K > representative isomer in mixture > potassium sorbate > 590-00-1 > mixture or formulation > mixture of Z,E isomers; structure shown E,E; stereochem; parent [110-44-1] > potassium (2E,4E)-hexa-2,4-dienoate > O=C([O-])/C=C/C=C/C.[K+] > O=C(O)/C=C/C=C/C > InChI=1/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;/fC6H7O2.K/q-1;m > CHHHXKFHOYLYRE-HYMBJSCODP > 20080429 > microarray > Combination_Treatment > GSE9823 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9823 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 5.5098 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 -1.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 -3.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -3.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 56071 > 20603 > 40603 > 867_GEOGSE_v1a > C17H22N4O2 > 314.3822 > defined organic > parent > tested chemical > R848 > 144875-48-9 > single chemical compound > 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol > NC2=NC1=CC=CC=C1C3=C2N=C(COCC)N3CC(C)(C)O > NC2=NC1=CC=CC=C1C3=C2N=C(COCC)N3CC(C)(C)O > 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 > BXNMTOQRYBFHNZ-DZQCGVKKCS > 20080429 > microarray > Treatment > GSE2706 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2706 $$$$ 18 20 0 0 1 0 0 0 0 0999 V2000 2.3066 -2.6806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3066 -3.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -3.3248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4425 -3.3248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7334 -4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -4.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -3.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -2.6598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5992 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 -5.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 -4.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 1 0 0 0 4 5 1 6 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 1 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 13 2 0 0 0 0 13 17 1 0 0 0 0 15 17 1 0 0 0 0 M END > 56072 > 20579 > 40579 > 868_GEOGSE_v1a > C15H20O3 > 248.3175 > defined organic > parent > tested chemical > Parthenolide > 20554-84-1 > single chemical compound > stereochem > (1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one > O=C3O[C@@H]2[C@@H]1O[C@@](C)1CC/C=C(C)/CC[C@H]2[C@@]3=C > O=C3O[C@@H]2[C@@H]1O[C@@](C)1CC/C=C(C)/CC[C@H]2[C@@]3=C > InChI=1/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1 > KTEXNACQROZXEV-QLIGOWBFBE > 20080429 > microarray > Treatment > GSE2489 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2489 $$$$ 3 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6650 -1.3300 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 56073 > 1276 > 21276 > 869_GEOGSE_v1a > ClNaO > 74.4422 > inorganic > tested chemical > Sodium hypochlorite > 7681-52-9 > single chemical compound > sodium hypochlorite > Cl[O-].[Na+] > InChI=1/ClO.Na/c1-2;/q-1;+1 > SUKJFIGYRHOWBL-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE5498;GSE7402 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5498;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7402 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 1.1485 -5.3178 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -5.9818 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1485 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.3280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1485 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3030 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -3.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 56074 > 5780 > 25780 > 870_GEOGSE_v1a > C9H6N2O3 > 190.1555 > defined organic > parent > tested chemical > 4-nitroquinoline-1-oxide (NQO) > 56-57-5 > single chemical compound > 4-nitroquinoline 1-oxide > [N+](=O)([O-])c1cc[n+]([O-])c2ccccc12 > [N+](=O)([O-])c1cc[n+]([O-])c2ccccc12 > InChI=1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H > YHQDZJICGQWFHK-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE6416 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6416 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 2.6630 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 M END > 56075 > 18305 > 38305 > 871_GEOGSE_v1a > C12H6Cl4 > 291.988 > defined organic > parent > tested chemical > 2,2',5,5'-tetrachlorobiphenyl > 35693-99-3 > single chemical compound > PCB 52 > 2,2',5,5'-tetrachlorobiphenyl > ClC2=C(C=C(Cl)C=C2)C1=C(Cl)C=CC(Cl)=C1 > ClC2=C(C=C(Cl)C=C2)C1=C(Cl)C=CC(Cl)=C1 > InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H > HCWZEPKLWVAEOV-UHFFFAOYAP > 20080429 > microarray > Treatment > GSE7125 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7125 $$$$ 19 22 0 0 0 0 0 0 0 0999 V2000 4.5194 -1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -3.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 -2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6248 -3.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -3.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -4.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -3.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 56076 > 17047 > 37047 > 872_GEOGSE_v1a > C17H14N2 > 246.3065 > defined organic > parent > tested chemical > 3,3,-diindolylmethane (DIM) > 1968-05-4 > single chemical compound > 3,3'-methylenebis(1H-indole) > C1(CC3=CNC4=C3C=CC=C4)=CNC2=C1C=CC=C2 > C1(CC3=CNC4=C3C=CC=C4)=CNC2=C1C=CC=C2 > InChI=1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 > VFTRKSBEFQDZKX-UHFFFAOYAU > 20080429 > microarray > Treatment > GSE3324 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324 $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 3.5746 -0.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -3.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 -3.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 56077 > 11458 > 31458 > 873_GEOGSE_v1a > C9H9NO > 147.1739 > defined organic > parent > tested chemical > Indole-3-carbinol (I3C) > 700-06-1 > single chemical compound > 1H-indol-3-ylmethanol > OCC1=CNC2=C1C=CC=C2 > OCC1=CNC2=C1C=CC=C2 > InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 > IVYPNXXAYMYVSP-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE3324 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE3324 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > 56078 > 5853 > 25853 > 874_GEOGSE_v1a > C2H4O3 > 76.0514 > defined organic > parent > tested chemical > Peracetic Acid > 79-21-0 > single chemical compound > ethaneperoxoic acid > O=C(OO)C > O=C(OO)C > InChI=1/C2H4O3/c1-2(3)5-4/h4H,1H3 > KFSLWBXXFJQRDL-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE4184 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4184 $$$$ 12 8 0 0 0 0 0 0 0 0999 V2000 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 56079 > 51 > 39234 > 875_GEOGSE_v1a > AlKO8S2 > 258.205 > inorganic > tested chemical > Aluminum potassium sulfate (KAl(SO4)2) > 10043-67-1 > single chemical compound > aluminum potassium sulfate > O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+] > InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2 > GRLPQNLYRHEGIJ-MHPHYJPNCZ > 20080429 > microarray > Treatment > GSE6946;GSE7066;GSE10308 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6946;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7066;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10308 $$$$ 26 28 0 0 0 0 0 0 0 0999 V2000 6.6454 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -5.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 56080 > 2292 > 22292 > 876_GEOGSE_v1a > C21H20Cl2O3 > 391.2877 > defined organic > parent > tested chemical > permethrin > 52645-53-1 > single chemical compound > mixture of (1R,S), (3R,S) isomers; structure shown without stereochem > [3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate > C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl > C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl > 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 > RLLPVAHGXHCWKJ-UHFFFAOYAS > 20080429 > microarray > Treatment > GSE7955 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7955 $$$$ 30 32 0 0 1 0 0 0 0 0999 V2000 4.1832 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8498 -2.1999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0498 -2.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -2.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -5.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3664 -2.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5663 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0498 -4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9496 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 -2.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.8333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 14.2995 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5663 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9496 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2995 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4995 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6661 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4328 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6661 -0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -3.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -3.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 6 0 0 0 2 29 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 30 1 1 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 3 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > 56081 > 381 > 20381 > 877_GEOGSE_v1a > C22H19Br2NO3 > 505.1992 > defined organic > parent > tested chemical > deltamethrin > 52918-63-5 > single chemical compound > stereochem > (S)-cyano[3-(phenyloxy)phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate > Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C > Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C > 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 > OWZREIFADZCYQD-NSHGMRRFBN > 20080429 > microarray > Treatment > GSE7955 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7955 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 3.1476 -3.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -3.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.1476 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > 56082 > 164 > 20164 > 878_GEOGSE_v1a > C5H10Br2O2 > 261.9397 > defined organic > parent > tested chemical > 2,2-Bis(bromomethyl)-1,3-propanediol > 3296-90-0 > single chemical compound > 2,2-bis(bromomethyl)propane-1,3-diol > OCC(CO)(CBr)CBr > OCC(CO)(CBr)CBr > InChI=1/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 > CHUGKEQJSLOLHL-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -4.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -4.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 M END > 56083 > 885 > 20885 > 879_GEOGSE_v1a > C4H7NO2 > 101.1039 > defined organic > parent > tested chemical > N-Methylolacrylamide > 924-42-5 > single chemical compound > N-(hydroxymethyl)acrylamide > O=C(NCO)C=C > O=C(NCO)C=C > InChI=1/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)/f/h5H > CNCOEDDPFOAUMB-JSWHHWTPCO > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 56084 > 415 > 20415 > 880_GEOGSE_v1a > C2H4Br2 > 187.8612 > defined organic > parent > tested chemical > 1,2,Dibromoethane > 106-93-4 > single chemical compound > 1,2-dibromoethane > BrCCBr > BrCCBr > InChI=1/C2H4Br2/c3-1-2-4/h1-2H2 > PAAZPARNPHGIKF-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 M END > 56085 > 348 > 20348 > 881_GEOGSE_v1a > C9H6O2 > 146.1427 > defined organic > parent > tested chemical > Coumarin > 91-64-5 > single chemical compound > 2H-chromen-2-one > O=C1OC2=C(C=CC=C2)C=C1 > O=C1OC2=C(C=CC=C2)C=C1 > InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H > ZYGHJZDHTFUPRJ-UHFFFAOYAC > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -2.3082 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9956 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -3.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 56086 > 963 > 20963 > 882_GEOGSE_v1a > C7H6N2O4 > 182.1335 > defined organic > parent > tested chemical > 4-Nitroanthranilic acid > 619-17-0 > single chemical compound > 2-amino-4-nitrobenzoic acid > O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-] > O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-] > InChI=1/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)/f/h10H > UEALKTCRMBVTFN-KZFATGLACR > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 2.1000 2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 1.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 M END > 56087 > 308 > 20308 > 883_GEOGSE_v1a > C6H7Cl2N > 164.0325 > defined organic > complex HCl > tested chemical > 2-Chloromethylpyridine hydrochloride > 6959-47-3 > single chemical compound > parent [4377-33-7] > 2-(chloromethyl)pyridine hydrochloride > ClCC1=NC=CC=C1.Cl > ClCC1=NC=CC=C1 > InChI=1/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H > JPMRGPPMXHGKRO-UHFFFAOYAD > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 19 18 0 0 0 0 0 0 0 0999 V2000 2.3016 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -3.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7578 -3.9832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.3161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -5.3161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -6.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -5.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -5.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -7.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 56088 > 791 > 20791 > 884_GEOGSE_v1a > C10H19O6PS2 > 330.358 > defined organic > parent > tested chemical > Malathion > 121-75-5 > single chemical compound > diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate > O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC > O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC > InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 > JXSJBGJIGXNWCI-UHFFFAOYAK > 20080429 > microarray > Treatment > GSE6116 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6116 $$$$ 25 26 0 0 1 0 0 0 0 0999 V2000 2.2940 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -3.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -4.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.9836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6053 -2.6562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4497 -4.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -3.9844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8993 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0549 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1933 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3490 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6430 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7986 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9543 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0926 -2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2483 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -5.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 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 7 8 1 0 0 0 0 7 23 1 1 0 0 0 8 10 1 0 0 0 0 8 11 1 6 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 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 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 56089 > 21095 > 41095 > 885_GEOGSE_v1a > C22H32O2S > 360.5533 > defined organic > parent > tested chemical > PHS11A > NOCAS > single chemical compound > stereochem > (3S,4S)-1-methylidene-3-undecyl-3,4-dihydro-1H-isothiochromene-4-carboxylic acid > O[C@]([C@@H]([C@H](CCCCCCCCCCC)S2)C1=CC=CC=C1C2=C)=O > O[C@]([C@@H]([C@H](CCCCCCCCCCC)S2)C1=CC=CC=C1C2=C)=O > InChI=1/C22H32O2S/c1-3-4-5-6-7-8-9-10-11-16-20-21(22(23)24)19-15-13-12-14-18(19)17(2)25-20/h12-15,20-21H,2-11,16H2,1H3,(H,23,24)/t20-,21+/m0/s1/f/h23H > BHPZNHWEEXLWAF-WHESYGNZDY > 20080429 > microarray > Treatment > GSE6403 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6403 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56090 > 40871 > 886_GEOGSE_v1a > no structure > no structure > Interleukin 12 (IL-12) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2770 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2770 $$$$ 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 > 56091 > 10956 > 30956 > 887_GEOGSE_v1a > C20H16N2O4 > 348.352 > defined organic > parent > tested chemical > camptothecin > 7689-03-4 > single chemical compound > stereochem; tautomers > (4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione > O=C1N3C(C2=NC(C=CC=C5)=C5C=C2C3)=CC([C@@](CC)4O)=C1COC4=O > O=C1N3C(C2=NC(C=CC=C5)=C5C=C2C3)=CC([C@@](CC)4O)=C1COC4=O > 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 > VSJKWCGYPAHWDS-FQEVSTJZBY > 20080429 > microarray > Reference > GSE2451;GSE1417 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2451;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1417 $$$$ 6 4 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.4364 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.6739 -1.3370 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -1.3370 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6739 -2.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > 56092 > 21100 > 41100 > 888_GEOGSE_v1a > H2AsKO4 > 180.0334 > inorganic > tested chemical > Potassium Arsenate > 7784-41-0 > single chemical compound > potassium dihydrogen arsenate > O=[As](O)(O)[O-].[K+] > InChI=1/AsH3O4.K/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1/fAsH2O4.K/h2-3H;/q-1;m > GVPLVOGUVQAPNJ-FIOHTHOFCM > 20080429 > microarray > Treatment > GSE10425 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10425 $$$$ 115118 0 0 1 0 0 0 0 0999 V2000 9.0053 -14.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -15.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -13.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7607 -14.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4121 -12.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -13.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -13.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -12.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -14.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -12.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -13.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5161 -14.2786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -14.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -15.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -12.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -16.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -17.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2446 -15.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -18.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -18.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -19.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -19.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -20.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -19.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -20.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -16.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 -20.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -18.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -21.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -19.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8965 -17.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -20.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -18.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2768 -19.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2768 -18.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3856 -20.1469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5214 -19.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3856 -21.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -16.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -20.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5214 -18.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -21.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -19.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6572 -17.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -20.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -18.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -17.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -19.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2821 -18.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -18.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9017 -17.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4179 -17.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5266 -18.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -20.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -16.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -15.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -14.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -15.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -12.3315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6572 -13.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5214 -14.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5214 -11.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7659 -11.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5214 -10.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -12.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -8.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -12.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -9.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -9.7354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0375 -11.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -10.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -10.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -5.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -7.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -6.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -6.4903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1463 -8.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7659 -7.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -5.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -5.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -3.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2821 -3.8671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4179 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2821 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5266 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5266 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6624 -1.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7982 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7982 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0428 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0428 -3.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1733 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1463 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9017 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6572 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5484 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4126 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1681 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -2.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -10.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -7.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 -8.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -10.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0053 -11.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1410 -12.3315 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 3 4 1 1 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5114 1 0 0 0 0 6 63 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 11 2 0 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 15 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 27 32 1 0 0 0 0 31 28 1 6 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 34 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 38 46 1 0 0 0 0 40 45 1 0 0 0 0 44 41 1 6 0 0 0 41 49 1 0 0 0 0 42 45 2 0 0 0 0 43 46 2 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 45 47 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 49 51 1 0 0 0 0 49 55 2 0 0 0 0 50 53 1 0 0 0 0 51 52 1 1 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 56 57 2 0 0 0 0 56 59 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 6 0 0 0 61 62 2 0 0 0 0 63 65 1 6 0 0 0 64 72 1 0 0 0 0 66 71 1 0 0 0 0 70 67 1 1 0 0 0 67 75 1 0 0 0 0 68 71 2 0 0 0 0 69 72 2 0 0 0 0 70 72 1 0 0 0 0 70 73 1 0 0 0 0 71 73 1 0 0 0 0 74 76 1 0 0 0 0 74 77 1 0 0 0 0 75 77 1 0 0 0 0 75 78 2 0 0 0 0 76 79 2 0 0 0 0 76 80 1 0 0 0 0 77 81 1 6 0 0 0 81 82 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 1 1 0 0 0 85 87 1 0 0 0 0 86 96 1 0 0 0 0 87 88 2 0 0 0 0 87 91 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 93 1 0 0 0 0 91 92 1 0 0 0 0 92 95 2 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 96 97 1 0 0 0 0 96106 2 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 104105 1 0 0 0 0 107112 1 0 0 0 0 107108 2 0 0 0 0 107114 1 0 0 0 0 108109 1 0 0 0 0 108113 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 114115 2 0 0 0 0 M END > 56093 > 21009 > 41009 > 889_GEOGSE_v1a > C72H101N17O26 > 1620.6706 > defined organic > parent > tested chemical > Daptomycin > 103060-53-3 > single chemical compound > stereochem > N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine > O=C(O[C@H](C)[C@H](NC([C@H](CC(O)=O)NC([C@@H](NC([C@@H](NC(CCCCCCCCC)=O)CC2=CNC3=C2C=CC=C3)=O)CC(N)=O)=O)=O)C(NC1)=O)[C@H](CC(C4=C(N)C=CC=C4)=O)NC([C@@H](NC([C@@H](CO)NC(CNC([C@H](CC(O)=O)NC([C@@H](C)NC([C@H](CC(O)=O)NC([C@@H](NC1=O)CCCN)=O)=O)=O)=O)=O)=O)[C@H](C)CC(O)=O)=O > O=C(O[C@H](C)[C@H](NC([C@H](CC(O)=O)NC([C@@H](NC([C@@H](NC(CCCCCCCCC)=O)CC2=CNC3=C2C=CC=C3)=O)CC(N)=O)=O)=O)C(NC1)=O)[C@H](CC(C4=C(N)C=CC=C4)=O)NC([C@@H](NC([C@@H](CO)NC(CNC([C@H](CC(O)=O)NC([C@@H](C)NC([C@H](CC(O)=O)NC([C@@H](NC1=O)CCCN)=O)=O)=O)=O)=O)=O)[C@H](C)CC(O)=O)=O > InChI=1/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1/f/h77-89,96,98,100,102H,75H2 > DOAKLVKFURWEDJ-WAPNNJSTDY > 20080429 > microarray > Vehicle > GSE9494 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9494 $$$$ 8 7 0 0 0 0 0 0 0 0999 V2000 4.5931 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 -1.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -3.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1483 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2965 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -1.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > 56094 > 16772 > 36772 > 890_GEOGSE_v1a > C4H4O4 > 116.0733 > defined organic > parent > tested chemical > Succinate > 56-14-4 > single chemical compound > anion > succinate > O=C(CCC([O-])=O)[O-] > O=C(CCC([O-])=O)[O-] > InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2 > KDYFGRWQOYBRFD-VEZUDAKPCE > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -2.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 -1.1458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 M END > 56095 > 20950 > 40950 > 891_GEOGSE_v1a > C5H4ClN3O > 157.5578 > defined organic > parent > tested chemical > 5-chloropyrazinamide (5Cl-PZA) > 21279-64-1 > single chemical compound > 5-chloropyrazine-2-carboxamide > NC(C1=NC=C(Cl)N=C1)=O > NC(C1=NC=C(Cl)N=C1)=O > InChI=1/C5H4ClN3O/c6-4-2-8-3(1-9-4)5(7)10/h1-2H,(H2,7,10)/f/h7H2 > GFEFMHWOSWUJSO-IAUQMDSZCF > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 2.6574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > 56096 > 1709 > 21709 > 892_GEOGSE_v1a > C7H7NO > 121.1366 > defined organic > parent > tested chemical > Benzamide (BZA) > 55-21-0 > single chemical compound > benzamide > C1=CC=CC=C1C(=O)N > C1=CC=CC=C1C(=O)N > InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2 > KXDAEFPNCMNJSK-FSHFIPFOCL > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 56097 > 929 > 20929 > 893_GEOGSE_v1a > C6H6N2O > 122.1246 > defined organic > parent > tested chemical > Nicotinamide (Nam) > 98-92-0 > single chemical compound > nicotinamide > NC(=O)C1=CC=CN=C1 > NC(=O)C1=CC=CN=C1 > InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2 > DFPAKSUCGFBDDF-IAUQMDSZCD > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6539 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 56098 > 1215 > 21215 > 894_GEOGSE_v1a > C5H5N3O > 123.1127 > defined organic > parent > tested chemical > Pyrazinamide (PZA) > 98-96-4 > single chemical compound > pyrazine-2-carboxamide > NC(=O)C1=NC=CN=C1 > NC(=O)C1=NC=CN=C1 > InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2 > IPEHBUMCGVEMRF-MDVJYLRGCE > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 33 34 0 0 0 0 0 0 0 0999 V2000 4.6141 -4.6464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4525 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -4.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8261 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9716 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9716 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -4.6464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8261 -4.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3575 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8261 -0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5191 -4.6464 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 16.1332 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -4.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0504 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2120 -5.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1332 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 -5.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -5.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -6.9373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -6.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 4 15 1 0 0 0 0 4 6 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 12 14 2 0 0 0 0 13 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 0 0 0 0 19 22 1 0 0 0 0 20 28 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 31 32 3 0 0 0 0 M END > 56099 > 21152 > 41152 > 895_GEOGSE_v1a > C27H38N2O4 > 454.6016 > defined organic > parent > tested chemical > Verapamil > 52-53-9 > single chemical compound > 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile > N#CC(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)(C(C)C)C1=CC=C(OC)C(OC)=C1 > N#CC(CCCN(C)CCC2=CC=C(OC)C(OC)=C2)(C(C)C)C1=CC=C(OC)C(OC)=C1 > InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 > SGTNSNPWRIOYBX-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 16 16 0 0 1 0 0 0 0 0999 V2000 11.7287 -1.9922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0553 -3.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 -1.9922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8931 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2455 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0295 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2455 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8931 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 3 1 0 0 0 0 3 5 1 6 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 8 13 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 56100 > 20995 > 40995 > 896_GEOGSE_v1a > C12H17NO3 > 223.2683 > defined organic > parent > tested chemical > Cerulenin > 17397-89-6 > stereochem; tautomers > (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide > O=[C@@](N)[C@@H]1O[C@@H]1[C@](CC/C=C/C/C=C/C)=O > O=[C@@](N)[C@@H]1O[C@@H]1[C@](CC/C=C/C/C=C/C)=O > InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2 > GVEZIHKRYBHEFX-UVSBBHNUDD > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 6.9065 -1.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -3.9851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 56101 > 577 > 20577 > 897_GEOGSE_v1a > C8H10N2S > 166.2434 > defined organic > parent > tested chemical > Ethionamide > 536-33-4 > single chemical compound > 2-ethylpyridine-4-carbothioamide > NC(=S)C1=CC(=NC=C1)CC > NC(=S)C1=CC(=NC=C1)CC > InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2 > AEOCXXJPGCBFJA-JSGPKCTECX > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 4.6545 -3.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 M END > 56102 > 755 > 20755 > 898_GEOGSE_v1a > C6H7N3O > 137.1393 > defined organic > parent > tested chemical > Isoniazid (INH) > 54-85-3 > single chemical compound > isonicotinohydrazide > O=C(C1=CC=NC=C1)NN > O=C(C1=CC=NC=C1)NN > InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H > QRXWMOHMRWLFEY-BGGKNDAXCZ > 20080429 > microarray > Reference > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 5.0373 -1.8487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1899 -3.1716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4874 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 -4.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -3.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 56103 > 21139 > 41139 > 899_GEOGSE_v1a > C12H16O2S > 224.3192 > defined organic > parent > tested chemical > Thiolactomycin (TLM) > 82079-32-1 > single chemical compound > tautomers > 4-hydroxy-3,5-dimethyl-5-[(2E)-3-methylpenta-2,4-dien-1-yl]thiophen-2(5H)-one > O=C1SC(C/C=C(C)/C=C)(C)C(O)=C1C > O=C1SC(C/C=C(C)/C=C)(C)C(O)=C1C > InChI=1/C12H16O2S/c1-5-8(2)6-7-12(4)10(13)9(3)11(14)15-12/h5-6,13H,1,7H2,2-4H3/b8-6+ > HOSINTRFPISPOJ-SOFGYWHQBQ > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56104 > 40838 > 900_GEOGSE_v1a > no structure > no structure > Diamine NIH109 > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56105 > 40839 > 901_GEOGSE_v1a > no structure > no structure > Diamine NIH241 > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56106 > 40840 > 902_GEOGSE_v1a > no structure > no structure > Diamine NIH59 > NOCAS > unspecified or multiple forms > insufficient information to determine test substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 4.6207 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.9780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 -1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 -3.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 56107 > 21072 > 41072 > 903_GEOGSE_v1a > C8H20N2 > 144.2578 > defined organic > parent > tested chemical > N,N'-diisopropylethylenediamine (DIPED) > 4013-94-9 > single chemical compound > N,N'-di(propan-2-yl)ethane-1,2-diamine > CC(C)NCCNC(C)C > CC(C)NCCNC(C)C > InChI=1/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3 > MFIGJRRHGZYPDD-UHFFFAOYAE > 20080429 > microarray > ReferenceANDTreatment > GSE1642;GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 14 13 0 0 1 0 0 0 0 0999 V2000 9.2138 -3.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0621 -1.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0621 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -2.6536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -2.6536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3035 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -4.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 1 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56108 > 3006 > 23006 > 904_GEOGSE_v1a > C10H24N2O2 > 204.3098 > defined organic > parent > tested chemical > Ethambutol (EMB) > 74-55-5 > single chemical compound > stereochem > (2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol > OC[C@H](CC)NCCN[C@H](CO)CC > OC[C@H](CC)NCCN[C@H](CO)CC > InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 > AEUTYOVWOVBAKS-UWVGGRQHBP > 20080429 > microarray > Reference > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 26 28 0 0 1 0 0 0 0 0999 V2000 8.6242 -4.1108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -4.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -2.6836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6242 -2.6836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7708 -4.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7708 -2.0005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0150 -4.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7708 -6.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -2.6836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0150 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -5.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 -0.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9296 -6.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -4.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6973 -6.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1982 -4.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6242 -1.6590 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 5 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 1 0 0 0 3 25 1 6 0 0 0 4 7 1 0 0 0 0 4 26 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 6 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 56109 > 2780 > 22780 > 905_GEOGSE_v1a > C16H17N3O4S > 347.3889 > defined organic > parent > tested chemical > Cephalexin > 15686-71-2 > single chemical compound > stereochem > (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O > O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O > InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1/f/h18,22H > ZAIPMKNFIOOWCQ-KPHHXKKPDB > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 26 29 0 0 1 0 0 0 0 0999 V2000 6.8885 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -2.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -0.6670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4385 -2.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -5.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -4.6575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -4.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -3.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -5.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.6670 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 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 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 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 16 1 6 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 56110 > 21060 > 41060 > 906_GEOGSE_v1a > C18H20FN3O4 > 361.3675 > defined organic > parent > tested chemical > Levofloxacin > 100986-85-4 > single chemical compound > stereochem > (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid > O=C2C(C=C4F)=C(N3C=C2C(O)=O)C(OC[C@@H]3C)=C4N1CCN(C)CC1 > O=C2C(C=C4F)=C(N3C=C2C(O)=O)C(OC[C@@H]3C)=C4N1CCN(C)CC1 > InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1/f/h24H > GSDSWSVVBLHKDQ-QVNXLTHBDA > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 26 29 0 0 0 0 0 0 0 0999 V2000 8.0642 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2294 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 -4.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -4.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -1.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3831 -4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 -0.6691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1652 -0.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 -5.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -4.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -4.6609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3831 -5.9991 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 9.2294 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 6 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END > 56111 > 21085 > 41085 > 907_GEOGSE_v1a > C18H20FN3O4 > 361.3675 > defined organic > parent > tested chemical > Ofloxacin > 82419-36-1 > single chemical compound > 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid > O=C1C(C(O)=O)=CN3C2=C1C=C(F)C(N4CCN(C)CC4)=C2OCC3C > O=C1C(C(O)=O)=CN3C2=C1C=C(F)C(N4CCN(C)CC4)=C2OCC3C > InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h24H > GSDSWSVVBLHKDQ-LQFNOIFHCT > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 40 42 0 0 1 0 0 0 0 0999 V2000 3.9907 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -2.3146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9861 -1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -3.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -4.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -5.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3163 -5.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -6.9172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3117 -6.9172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -8.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9814 -9.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3117 -9.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9768 -8.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3070 -8.0745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9721 -6.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3024 -6.9172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 -9.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3024 -9.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3070 -10.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9721 -11.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9768 -10.3758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3117 -11.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -8.0745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3209 -9.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 -6.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9907 -6.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -8.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9907 -9.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -10.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9907 -11.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -12.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -10.3758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3302 -11.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -9.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -9.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -8.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3302 -6.9172 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 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 26 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 1 0 0 0 M END > 56112 > 2586 > 22586 > 908_GEOGSE_v1a > C22H43N5O13 > 585.6025 > defined organic > parent > tested chemical > Amikacin > 37517-28-5 > single chemical compound > stereochem > (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide > NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O > NCC[C@H](O)C(=O)N[C@@H]3C[C@H](N)[C@@H](O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O > InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1/f/h27H > LKCWBDHBTVXHDL-VLZSSAFWDT > 20080429 > microarray > Vehicle > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 58 60 0 0 1 0 0 0 0 0999 V2000 5.6635 -8.1061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4357 -8.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -4.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5228 -8.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7909 -6.2138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6635 -6.7909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4357 -2.9391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4357 -6.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 -4.2544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5496 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -6.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -4.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3084 -6.2138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8446 -8.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -2.9391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6635 -4.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 -0.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -8.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -3.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -3.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -4.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 -0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -4.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -10.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -2.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7968 -0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6426 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0583 -0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 -9.9313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8711 -9.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -11.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 -11.0855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5424 -12.2665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8845 -12.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8842 -11.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -13.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 -13.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5552 -12.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2132 -12.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 -6.8311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8911 -5.6770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8911 -7.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2331 -5.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2331 -7.9987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9042 -6.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 -4.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -4.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8907 -9.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2462 -4.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2331 -3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 6 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 3 19 1 1 0 0 0 3 24 1 0 0 0 0 3 13 1 0 0 0 0 4 25 1 1 0 0 0 5 11 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 26 1 6 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 1 0 0 0 8 13 1 0 0 0 0 9 21 1 1 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 48 11 1 1 0 0 0 12 16 1 0 0 0 0 12 20 1 1 0 0 0 12 28 1 0 0 0 0 13 30 1 6 0 0 0 37 14 1 1 0 0 0 15 16 1 0 0 0 0 15 31 1 6 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 29 33 1 0 0 0 0 30 36 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 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 40 43 1 1 0 0 0 40 47 1 0 0 0 0 41 42 1 0 0 0 0 41 45 1 6 0 0 0 42 44 1 1 0 0 0 43 46 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 56 1 1 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M END > 56113 > 21117 > 41117 > 909_GEOGSE_v1a > C41H76N2O15 > 837.0465 > defined organic > parent > tested chemical > Roxithromycin > 80214-83-1 > single chemical compound > stereochem > (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2-methoxyethoxy)methoxy]imino}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one > O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)/C2=N/OCOCCOC)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H](N(C)C)C[C@@H](C)O1 > O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)/C2=N/OCOCCOC)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H](N(C)C)C[C@@H](C)O1 > InChI=1/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 > RXZBMPWDPOLZGW-XMRMVWPWBP > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 2.3040 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -3.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 56114 > 1715 > 21715 > 910_GEOGSE_v1a > C11H8O2 > 172.18 > defined organic > parent > tested chemical > menadione > 58-27-5 > single chemical compound > 2-methylnaphthalene-1,4-dione > C1=CC=C2C(=C1)C(=O)C(C)=CC2=O > C1=CC=C2C(=C1)C(=O)C(C)=CC2=O > InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 > MJVAVZPDRWSRRC-UHFFFAOYAY > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 33 37 0 0 0 0 0 0 0 0999 V2000 7.3292 -10.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -10.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -9.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -8.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -8.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -9.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -6.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3281 -6.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3269 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9932 -6.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3258 -6.9028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3269 -8.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 -8.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -5.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -6.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -4.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -4.5974 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 17 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 15 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 33 2 0 0 0 0 16 17 2 0 0 0 0 16 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 2 0 0 0 0 21 27 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 26 27 2 0 0 0 0 28 29 2 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 30 32 1 0 0 0 0 M END > 56115 > 2839 > 22839 > 911_GEOGSE_v1a > C27H22Cl2N4 > 473.3964 > defined organic > parent > tested chemical > clofazimine > 2030-63-9 > single chemical compound > stereochem > (3Z)-N,5-bis(4-chlorophenyl)-3-[(1-methylethyl)imino]-3,5-dihydrophenazin-2-amine > C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5 > C1=CC=C3C(=C1)N(C2=CC=C(Cl)C=C2)C5C(=N3)C=C(NC4=CC=C(Cl)C=C4)C(=NC(C)C)C=5 > InChI=1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24- > WDQPAMHFFCXSNU-KRUMMXJUBA > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 4.5999 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -1.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -2.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1997 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1997 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56116 > 3817 > 23817 > 912_GEOGSE_v1a > C13H22N2 > 206.3272 > defined organic > parent > tested chemical > Dicyclohexyl-carboxydilmide (DCCD) > 538-75-0 > single chemical compound > N,N'-dicyclohexylcarbodiimide > N(=C=N\C1CCCCC1)\C2CCCCC2 > N(=C=N\C1CCCCC1)\C2CCCCC2 > InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 > QOSSAOTZNIDXMA-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 3 1 0 0 0 0 0 0 0 0999 V2000 1.3300 -0.0133 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 56117 > 4268 > 24268 > 913_GEOGSE_v1a > CKN > 65.1157 > defined organic > salt K > tested chemical > Potassium Cyanide > 151-50-8 > single chemical compound > potassium cyanide > [K+].[C-]#N > InChI=1/CN.K/c1-2;/q-1;+1 > NNFCIKHAZHQZJG-UHFFFAOYAH > 20080429 > microarray > Vehicle > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 78 78 0 0 0 0 0 0 0 0999 V2000 16.0950 -7.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -11.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -11.2587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -3.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -7.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -5.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -11.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -11.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0950 -5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -5.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8041 -5.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8041 -11.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2503 -9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -11.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9594 -11.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0950 -9.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -9.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -11.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5132 -5.9720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3496 -5.9720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9314 -1.9972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7958 -11.9244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.2503 -7.9496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7958 -5.3063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.9594 -5.3063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.6685 -11.9244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5049 -9.2811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2223 -3.3287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.0950 -11.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6405 -3.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2894 -5.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -13.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -9.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -3.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 -3.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -11.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4447 -9.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -3.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -7.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9594 -13.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2223 -9.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -7.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -5.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4447 -7.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -13.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9594 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 -13.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -9.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2894 -11.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8041 -13.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -7.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -13.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4642 -5.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5803 -7.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1538 -3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8041 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -13.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -13.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3776 -7.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 26 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 39 2 0 0 0 0 8 33 1 0 0 0 0 8 40 2 0 0 0 0 9 31 1 0 0 0 0 9 37 2 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 31 1 0 0 0 0 11 13 1 0 0 0 0 12 32 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 13 41 2 0 0 0 0 14 26 1 0 0 0 0 14 42 2 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 30 1 0 0 0 0 16 22 1 0 0 0 0 16 45 2 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 17 44 2 0 0 0 0 18 29 1 0 0 0 0 18 23 1 0 0 0 0 18 43 2 0 0 0 0 19 34 1 0 0 0 0 19 47 2 0 0 0 0 20 35 1 0 0 0 0 20 46 2 0 0 0 0 21 36 1 0 0 0 0 21 48 2 0 0 0 0 22 36 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 49 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 50 1 0 0 0 0 29 54 1 0 0 0 0 30 53 1 0 0 0 0 31 57 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 36 59 1 0 0 0 0 49 63 1 0 0 0 0 49 64 1 0 0 0 0 50 72 1 0 0 0 0 50 73 1 0 0 0 0 51 61 1 0 0 0 0 51 78 1 0 0 0 0 52 76 1 0 0 0 0 52 77 1 0 0 0 0 53 68 1 0 0 0 0 53 69 1 0 0 0 0 54 74 1 0 0 0 0 54 75 1 0 0 0 0 55 70 1 0 0 0 0 55 71 1 0 0 0 0 56 62 1 0 0 0 0 56 67 1 0 0 0 0 57 65 1 0 0 0 0 57 66 1 0 0 0 0 M END > 56118 > 21150 > 41150 > 914_GEOGSE_v1a > C54H90N6O18 > 1111.3218 > defined organic > parent > tested chemical > Valinomycin > 2001-95-8 > single chemical compound > 3,15,27-trimethyl-6,9,12,18,21,24,30,33,36-nona(propan-2-yl)-1,4,10,16,22,28-hexaoxa-7,13,19,25,31,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone > O=C1NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC(C(C)C)C(NC(C(C)C)C(OC(C)C(OC(C(C)C)C(NC(C(C)C)C(NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC1C(C)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O > O=C1NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC(C(C)C)C(NC(C(C)C)C(OC(C)C(OC(C(C)C)C(NC(C(C)C)C(NC(C(C)C)C(OC(C)C(NC(C(C)C)C(OC1C(C)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O > InChI=1/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)/f/h55-60H > MBXQOFMOLUBOIN-WNCLPGPPCS > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 58 63 0 0 1 0 0 0 0 0999 V2000 8.9101 -3.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9784 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 -2.2048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0467 -3.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6376 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3878 -3.4777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4561 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7970 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5472 -3.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1380 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8428 -3.4777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9338 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2746 -2.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0021 -3.4777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5930 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -4.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 -2.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9099 -4.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9099 -2.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2507 -3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -4.6142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4777 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -5.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -3.2731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2957 -4.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7734 -5.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -5.2961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -4.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -7.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2965 -0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 -0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3877 -2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8881 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5018 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2750 -3.8868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5934 -3.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5934 -5.2052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4342 -3.2049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4342 -5.8643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2750 -5.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4342 -1.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7299 -5.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0934 -7.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7750 -7.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4344 -7.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -5.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -5.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 -5.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3878 -4.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8428 -4.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3431 -2.1821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3431 -4.8187 0.0000 H 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 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 34 1 6 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 55 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 6 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 56 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 1 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 57 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 1 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 54 1 1 0 0 0 19 20 1 0 0 0 0 19 35 1 1 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 1 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 1 0 0 0 26 28 1 0 0 0 0 26 52 1 6 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 35 36 1 0 0 0 0 41 44 1 0 0 0 0 41 46 1 0 0 0 0 41 58 1 1 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 43 48 1 1 0 0 0 44 47 1 1 0 0 0 45 46 1 0 0 0 0 45 49 1 6 0 0 0 45 50 1 1 0 0 0 49 51 1 0 0 0 0 M END > 56119 > 21079 > 41079 > 915_GEOGSE_v1a > C40H68O11 > 724.9613 > defined organic > parent > tested chemical > Nigericin > 28380-24-7 > single chemical compound > stereochem > (2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid > O=C(O)[C@H](C)[C@]1([H])O[C@](C[C@@]5([H])O[C@@]2([C@H](C)[C@H](OC)C5)O[C@@]([C@]3([H])O[C@@]([C@]4([H])O[C@]([C@]6([H])[C@@H](C)C[C@@H](C)[C@@](CO)(O)O6)([H])C[C@@H]4C)(C)CC3)(C)C[C@H]2C)([H])CC[C@@H]1C > O=C(O)[C@H](C)[C@]1([H])O[C@](C[C@@]5([H])O[C@@]2([C@H](C)[C@H](OC)C5)O[C@@]([C@]3([H])O[C@@]([C@]4([H])O[C@]([C@]6([H])[C@@H](C)C[C@@H](C)[C@@](CO)(O)O6)([H])C[C@@H]4C)(C)CC3)(C)C[C@H]2C)([H])CC[C@@H]1C > InChI=1/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1/f/h42H > DANUORFCFTYTSZ-FQBAICQSDG > 20080429 > microarray > Reference > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.9890 -1.1543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -2.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6484 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 -4.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4557 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 3 0 0 0 0 8 12 3 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 M END > 56120 > 20990 > 40990 > 916_GEOGSE_v1a > C9H5ClN4 > 204.6158 > defined organic > parent > tested chemical > Carbonyl cyanide Chlorophenylhydrazone (CCCP) > 555-60-2 > single chemical compound > [2-(3-chlorophenyl)hydrazinylidene]propanedinitrile > N#C/C(C#N)=N/NC1=CC(Cl)=CC=C1 > N#C/C(C#N)=N/NC1=CC(Cl)=CC=C1 > InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H > UGTJLJZQQFGTJD-UHFFFAOYAQ > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 8 7 0 0 1 0 0 0 0 0999 V2000 2.2865 -1.9993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4412 -1.3271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7450 -1.3271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -3.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 6 0 0 0 1 8 1 0 0 0 0 2 5 1 6 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > 56121 > 21017 > 41017 > 917_GEOGSE_v1a > C4H10O2S2 > 154.251 > defined organic > parent > tested chemical > Dithiothreitol (DTT) > 27565-41-9 > single chemical compound > stereochem > (2S,3S)-1,4-disulfanylbutane-2,3-diol > SC[C@@H](O)[C@@H](CS)O > SC[C@@H](O)[C@@H](CS)O > InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1 > VHJLVAABSRFDPM-QWWZWVQMBU > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 56122 > 6343 > 26343 > 918_GEOGSE_v1a > C2H6OS > 78.1334 > defined organic > parent > tested chemical > b-mercaptoethanol > 60-24-2 > single chemical compound > 2-mercaptoethanol > OCCS > OCCS > InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 > DGVVWUTYPXICAM-UHFFFAOYAT > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 63 68 0 0 1 0 0 0 0 0999 V2000 5.6407 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -7.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -9.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7352 -5.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -7.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -7.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -9.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -5.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1028 -5.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -5.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -3.2161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8633 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1028 -3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.3134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5126 -1.9364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8633 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -5.1693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0083 -7.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -1.9364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2310 -3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -9.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -7.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -3.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -7.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -5.8260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1028 -1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 -10.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2310 -1.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -3.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 -1.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0083 -1.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -1.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 -3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -3.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -10.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -4.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -5.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3759 -3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -4.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -6.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 -9.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 -9.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2815 -9.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4433 -9.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2815 -11.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5883 -9.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4265 -11.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5883 -11.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7333 -11.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9624 -11.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8680 -13.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8380 -12.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1645 -13.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 3 40 1 6 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 7 36 1 0 0 0 0 7 9 2 0 0 0 0 8 30 2 0 0 0 0 9 41 1 0 0 0 0 10 19 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 1 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 48 1 1 0 0 0 14 20 2 0 0 0 0 14 50 1 0 0 0 0 15 22 1 0 0 0 0 15 32 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 6 0 0 0 17 37 1 6 0 0 0 18 38 1 0 0 0 0 19 28 1 0 0 0 0 19 49 1 6 0 0 0 20 51 1 0 0 0 0 21 39 1 6 0 0 0 21 33 1 0 0 0 0 22 31 2 0 0 0 0 22 44 1 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 35 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 6 0 0 0 29 31 1 0 0 0 0 29 34 2 0 0 0 0 33 34 1 0 0 0 0 33 46 1 1 0 0 0 43 47 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 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 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 63 1 0 0 0 0 M END > 56123 > 21115 > 41115 > 919_GEOGSE_v1a > C47H64N4O12 > 877.0307 > defined organic > parent > tested chemical > Rifapentine > 61379-65-5 > single chemical compound > stereochem > (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate > O=C1C(C(C(O)=C(/C=N/N5CCN(C6CCCC6)CC5)C(NC(\C(C)=C/C=C/[C@@H]4C)=O)=C3O)=C3C(O)=C2C)=C2O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]4O > O=C1C(C(C(O)=C(/C=N/N5CCN(C6CCCC6)CC5)C(NC(\C(C)=C/C=C/[C@@H]4C)=O)=C3O)=C3C(O)=C2C)=C2O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]4O > InChI=1/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1/f/h49H > WDZCUPBHRAEYDL-XNWYDRTGDV > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 3.4681 -6.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -6.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -3.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -2.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9111 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0423 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3733 -1.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -6.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -7.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -2.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0798 -6.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -7.7236 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 3 2 0 0 0 0 2 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 17 1 0 0 0 0 5 10 1 0 0 0 0 5 24 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 56124 > 21162 > 41162 > 920_GEOGSE_v1a > C14H6N2O8 > 330.206 > defined organic > parent > tested chemical > Methoxatin > 72909-34-3 > single chemical compound > 4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid > O=C(O)C3=CC2=C(N3)C1=C(C(C2=O)=O)N=C(C(O)=O)C=C1C(O)=O > O=C(O)C3=CC2=C(N3)C1=C(C(C2=O)=O)N=C(C(O)=O)C=C1C(O)=O > InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H > MMXZSJMASHPLLR-GYZVNBTLCJ > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56125 > 40970 > 921_GEOGSE_v1a > no structure > no structure > ARP2 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56126 > 40971 > 922_GEOGSE_v1a > no structure > no structure > ARP4 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56127 > 41089 > 923_GEOGSE_v1a > no structure > no structure > PA-1 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56128 > 41090 > 924_GEOGSE_v1a > no structure > no structure > PA-21 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 25 27 0 0 1 0 0 0 0 0999 V2000 5.8130 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -2.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -0.6217 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -0.1243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 -3.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -3.5904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8074 -2.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8074 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1286 -2.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1286 -4.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7969 -3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0300 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2424 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1025 -3.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3925 -1.3211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.5427 -1.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3925 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 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 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 56129 > 21163 > 41163 > 925_GEOGSE_v1a > C14H12F3N3O5 > 359.2574 > defined organic > parent > tested chemical > PA-824 > 187235-37-6 > single chemical compound > (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine > FC(F)(F)OC1=CC=C(CO[C@H]3CN2C=C([N+]([O-])=O)N=C2OC3)C=C1 > FC(F)(F)OC1=CC=C(CO[C@H]3CN2C=C([N+]([O-])=O)N=C2OC3)C=C1 > InChI=1/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 > ZLHZLMOSPGACSZ-NSHDSACABQ > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56130 > 41101 > 926_GEOGSE_v1a > no structure > no structure > Procept 6776 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56131 > 41102 > 927_GEOGSE_v1a > no structure > no structure > Procept 6778 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 39 38 0 0 0 0 0 0 0 0999 V2000 26.4575 -5.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3198 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3198 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1557 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1557 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0180 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8539 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8539 -3.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7162 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5521 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4144 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2503 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1126 -1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2503 -3.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1126 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9485 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8108 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6467 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5090 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 -3.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 -1.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -3.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -5.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -5.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 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 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 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M END > 56132 > 2887 > 22887 > 928_GEOGSE_v1a > C25H48N6O8 > 560.684 > defined organic > parent > tested chemical > Deferoxamine > 70-51-9 > single chemical compound > N'-{5-[acetyl(hydroxy)amino]pentyl}-N-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N-hydroxybutanediamide > NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O > NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O > InChI=1/C25H48N6O8/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/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/f/h27-28H > UBQYURCVBFRUQT-VEORKLDJCD > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56133 > 40804 > 929_GEOGSE_v1a > no structure > no structure > #111891 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 22 26 0 0 0 0 0 0 0 0999 V2000 2.3031 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -5.3249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 7 8 1 0 0 0 0 7 22 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 19 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 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 19 21 1 0 0 0 0 20 21 2 0 0 0 0 M END > 56134 > 21177 > 41177 > 930_GEOGSE_v1a > C18H9N3O > 283.2836 > defined organic > parent > tested chemical > Ascididemin (#111895) > 114622-04-7 > single chemical compound > 9H-quino[4,3,2-de][1,10]phenanthrolin-9-one > O=C(C4=C3C2=NC=CC3=C5C(C=CC=C5)=N4)C1=C2N=CC=C1 > O=C(C4=C3C2=NC=CC3=C5C(C=CC=C5)=N4)C1=C2N=CC=C1 > InChI=1/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H > BTAIBIXHXSXUFN-UHFFFAOYAE > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56135 > 40972 > 931_GEOGSE_v1a > no structure > no structure > Ascididemin natural Product > NOCAS > mixture or formulation > organic extract of marine sponge containing ascididemin at stock conc of 9 mg/ml > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56136 > 40806 > 932_GEOGSE_v1a > no structure > no structure > #121940 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56137 > 40807 > 933_GEOGSE_v1a > no structure > no structure > #124196 > NOCAS > unspecified or multiple forms > information on structure not available > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56138 > 41164 > 934_GEOGSE_v1a > no structure > no structure > Natural Product > NOCAS > mixture or formulation > organic extract of marine sponge > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1642 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1642 $$$$ 34 36 0 0 1 0 0 0 0 0999 V2000 8.8283 -3.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1588 -4.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1588 -2.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -4.9202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8197 -2.6158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1658 -3.7680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1517 -3.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 -6.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -6.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -3.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -2.7559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3160 -1.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6465 -4.0327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3748 -2.7715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9699 -4.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7640 -5.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8524 -5.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9649 -2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6846 -1.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2778 -1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5701 -2.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -2.3044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3164 -3.4566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3164 -1.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -3.4566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9930 -1.1522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3390 -2.3044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0015 -4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -4.6088 0.0000 O 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 1.3390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 6 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 13 1 0 0 0 0 11 12 1 0 0 0 0 24 12 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 17 18 1 1 0 0 0 20 21 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 25 27 1 0 0 0 0 25 30 1 6 0 0 0 26 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 33 1 1 0 0 0 29 32 1 1 0 0 0 33 34 1 0 0 0 0 M END > 56139 > 21111 > 41111 > 935_GEOGSE_v1a > C18H32O16 > 504.4371 > defined organic > parent > tested chemical > Raffinose > 512-69-6 > single chemical compound > stereochem > beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside > O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H]1O > O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H]1O > InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 > MUPFEKGTMRGPLJ-ZQSKZDJDBO > 20080429 > microarray > Treatment > GSE5027 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 1.3304 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -4.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3304 -3.4556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -2.3037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3304 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -3.4556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3216 -3.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -4.6075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9912 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 6 0 0 0 M END > 56140 > 3088 > 23088 > 936_GEOGSE_v1a > C6H12O6 > 180.1559 > defined organic > parent > tested chemical > Galactose > 59-23-4 > single chemical compound > stereochem > D-galactopyranose > O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O > O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1O > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 > WQZGKKKJIJFFOK-SVZMEOIVBA > 20080429 > microarray > Treatment > GSE5027;GSE993 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5027;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE993 $$$$ 10 9 0 0 1 0 0 0 0 0999 V2000 5.7807 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -1.9983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 -3.3260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 1 0 0 0 6 7 1 0 0 0 0 M END > 56141 > 659 > 20659 > 937_GEOGSE_v1a > C5H9NO4 > 147.1293 > defined organic > parent > tested chemical > l-Glutamic acid > 56-86-0 > single chemical compound > stereochem; d- form [6893-26-1]; dl form [617-65-2] > L-glutamic acid > O=C(O)CC[C@H](N)C(O)=O > O=C(O)CC[C@H](N)C(O)=O > InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H > WHUUTDBJXJRKMK-IQTGVIGADK > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9926 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926 $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 56142 > 21107 > 41107 > 938_GEOGSE_v1a > C4H12N2 > 88.1515 > defined organic > parent > tested chemical > putrescine > 110-60-1 > single chemical compound > butane-1,4-diamine > NCCCCN > NCCCCN > InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2 > KIDHWZJUCRJVML-UHFFFAOYAX > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9926 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.1633 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -1.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > 56143 > 20961 > 40961 > 939_GEOGSE_v1a > C5H14N4 > 130.1915 > defined organic > parent > tested chemical > agmatine > 306-60-5 > single chemical compound > tautomers > 1-(4-aminobutyl)guanidine > N=C(N)NCCCCN > N=C(N)NCCCCN > InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2 > QYPPJABKJHAVHS-YJPMFKMBCX > 20080429 > microarray > Vehicle > GSE9926 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9926 $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 4.6095 -1.9828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7529 -1.3315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -0.6440 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0799 -0.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -2.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2363 -1.9683 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 56144 > 20547 > 40547 > 940_GEOGSE_v1a > C11H9NaO5S > 276.2409 > defined organic > salt Na > tested chemical > menadione (sodium bisulfite) > 130-37-0 > single chemical compound > parent [130-36-9] > sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate > [O-]S(C(CC1=O)(C)C(C2=C1C=CC=C2)=O)(=O)=O.[Na+] > OS(C(CC1=O)(C)C(C2=C1C=CC=C2)=O)(=O)=O > InChI=1/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1/fC11H9O5S.Na/q-1;m > XDPFHGWVCTXHDX-CITPZRSLCV > 20080429 > microarray > Treatment > GSE2085;GSE2100 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2085;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2100 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56145 > 40925 > 941_GEOGSE_v1a > no structure > no structure > Vasopressin > 9034-50-8 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE678 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE678 $$$$ 18 19 0 0 0 0 0 0 0 0999 V2000 3.9892 -2.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -1.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -3.0041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7708 -3.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -4.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1412 -3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -4.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0326 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 56146 > 2361 > 22361 > 942_GEOGSE_v1a > C12H9Cl2NO3 > 286.1108 > defined organic > parent > tested chemical > vinclozolin > 50471-44-8 > single chemical compound > mixture of (R,S) isomers; structure shown without stereochem > 3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione > N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl > N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl > InChI=1/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 > FSCWZHGZWWDELK-UHFFFAOYAN > 20080429 > microarray > Treatment > GSE10919;GSE11842 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10919;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11842 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56147 > 40626 > 943_GEOGSE_v1a > no structure > no structure > Thrombin > 9002-04-4 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4919 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4919 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56148 > 40909 > 944_GEOGSE_v1a > no structure > no structure > recombinant interferon-alpha (IFN-alpha > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56149 > 40899 > 945_GEOGSE_v1a > no structure > no structure > pigment epithelium derived factor (PEDF) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56150 > 40920 > 946_GEOGSE_v1a > no structure > no structure > thrombospondin 1 (TSP-1) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 28 30 0 0 1 0 0 0 0 0999 V2000 2.2923 -6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -5.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -5.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 -7.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -4.6316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -3.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -2.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -2.6399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1461 -1.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4760 -4.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4760 -3.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -1.9729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9468 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2485 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -7.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -6.6326 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 2 0 0 0 0 2 5 1 0 0 0 0 7 3 1 6 0 0 0 5 6 1 0 0 0 0 5 27 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 6 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 6 0 0 0 12 14 1 6 0 0 0 12 15 1 1 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 16 26 1 6 0 0 0 20 19 1 1 0 0 0 20 21 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 25 1 0 0 0 0 M END > 56151 > 21141 > 41141 > 947_GEOGSE_v1a > C19H28ClNO6 > 401.8817 > defined organic > parent > tested chemical > TNP-470 (TNP-470) > 129298-91-5 > single chemical compound > stereochem > (3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl (chloroacetyl)carbamate > O=C(O[C@@H]1CC[C@]2(CO2)[C@]([C@@]3(C)O[C@@H]3C/C=C(C)/C)([H])[C@@H]1OC)NC(CCl)=O > O=C(O[C@@H]1CC[C@]2(CO2)[C@]([C@@]3(C)O[C@@H]3C/C=C(C)/C)([H])[C@@H]1OC)NC(CCl)=O > InChI=1/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18?,19+/m1/s1/f/h21H > MSHZHSPISPJWHW-DNGMNHELDA > 20080429 > microarray > Treatment > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56152 > 40843 > 948_GEOGSE_v1a > no structure > no structure > endostatin (ENDO) > 187888-07-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Vehicle > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56153 > 40815 > 949_GEOGSE_v1a > no structure > no structure > angiostatin (ANGIO) > 86090-08-6 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE2177 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE2177 $$$$ 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 > 56154 > 4315 > 24315 > 950_GEOGSE_v1a > C15H17ClN4 > 288.7753 > defined organic > parent > tested chemical > myclobutanil > 88671-89-0 > single chemical compound > 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile > Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N > Clc1ccc(cc1)C(CCCC)(Cn2cncn2)C#N > 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 > HZJKXKUJVSEEFU-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE10408;GSE10410;GSE10409;GSE9387 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10408;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387 $$$$ 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 > 56155 > 4280 > 24280 > 951_GEOGSE_v1a > C15H17Cl2N3O2 > 342.2204 > defined organic > parent > tested chemical > propiconazole (ppz) > 60207-90-1 > single chemical compound > mixture of stereoisomers > 1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole > Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3 > Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3 > 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 > STJLVHWMYQXCPB-UHFFFAOYAJ > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE10410;GSE10409;GSE9387 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10410;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10409;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9387 $$$$ 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 > 56156 > 21145 > 41145 > 952_GEOGSE_v1a > C20H15F3N4O3 > 416.3533 > defined organic > parent > tested chemical > Trovafloxacin > 147059-72-1 > single chemical compound > stereochem > 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 > 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 > 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 > 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 > WVPSKSLAZQPAKQ-OTBQJPJWDO > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9166 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9166 $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 5.7606 -1.3278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9155 -2.0055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7606 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -1.3278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1549 -2.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -1.3278 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -2.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > 56157 > 17136 > 37136 > 953_GEOGSE_v1a > N2O8U > 394.0375 > inorganic > tested chemical > Uranyl nitrate (UN) > 10102-06-4 > single chemical compound > bis(nitrato-kO)(dioxo)uranium > [O-][N+](O[U](=O)(O[N+]([O-])=O)=O)=O > InChI=1/2NO3.2O.U/c2*2-1(3)4;;;/q2*-1;;;+2/rN2O8U/c3-1(4)9-11(7,8)10-2(5)6 > ZYEWBKAZYICUMJ-UHMJGHFOAB > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE1465;GSE11797 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1465;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11797 $$$$ 5 3 0 0 0 0 0 0 0 0999 V2000 1.3252 -1.1339 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9831 -2.3004 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0111 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6661 -1.1479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 M END > 56158 > 9668 > 29668 > 954_GEOGSE_v1a > H4N2O3 > 80.0434 > inorganic > tested chemical > Ammonium nitrate (NH4NO3) > 6484-52-2 > single chemical compound > ammonium nitrate > [O-][N+]([O-])=O.[NH4+] > InChI=1/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1/fNO3.H4N/h;1H/qm;+1 > DVARTQFDIMZBAA-FPJXXKFZCS > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9258 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9258 $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M END > 56159 > 1426 > 21426 > 955_GEOGSE_v1a > CH4N2O > 60.0553 > defined organic > parent > tested chemical > Urea > 57-13-6 > single chemical compound > urea > C(N)(N)=O > C(N)(N)=O > InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2 > XSQUKJJJFZCRTK-UBUOBULFCP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE9258 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9258 $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.1511 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.6741 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 -0.6741 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 M END > 56160 > 3806 > 23806 > 956_GEOGSE_v1a > O5V2 > 181.88 > inorganic > tested chemical > Vanadium pentoxide > 1314-62-1 > single chemical compound > Vanadium pentoxide > O=[V](=O)O[V](=O)=O > InChI=1/5O.2V/rO5V2/c1-6(2)5-7(3)4 > GNTDGMZSJNCJKK-HHIHJEONAP > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE5339 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5339 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56161 > 40910 > 957_GEOGSE_v1a > no structure > no structure > rituximab > 174722-31-7 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE4351 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE4351 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56162 > 40412 > 958_GEOGSE_v1a > no structure > no structure > alpha-secretase cleaved amyloid precursor protein (sAPPalpha) > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1555 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1555 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56163 > 40927 > 959_GEOGSE_v1a > no structure > no structure > VI-28 > NOCAS > mixture or formulation > chinese herbal mixture > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE1748 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE1748 $$$$ 31 32 0 0 1 0 0 0 0 0999 V2000 16.2081 -1.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3925 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3925 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2081 -3.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0236 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0236 -1.9533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4938 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6783 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6783 -3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4938 -3.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7796 -3.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9223 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4938 -5.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7796 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4938 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8392 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7379 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5742 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -1.9533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2885 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -1.9533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6338 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 -0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -0.6442 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 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 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 1 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 30 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 27 31 1 0 0 0 0 M END > 56164 > 6339 > 26339 > 960_GEOGSE_v1a > C29H50O2 > 430.7061 > defined organic > parent > tested chemical > Vitamin E > 59-02-9 > single chemical compound > stereochem > (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol > OC2=C(C)C1=C(C(C)=C2C)O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1 > OC2=C(C)C1=C(C(C)=C2C)O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1 > InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 > GVJHHUAWPYXKBD-IEOSBIPEBS > 20080429 > microarray > Treatment > GSE9363 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9363 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 4.0057 -2.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3354 -3.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3354 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -3.4737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0055 -1.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3299 -2.3034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3196 -2.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -4.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -4.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 1 0 0 0 2 4 1 0 0 0 0 2 8 1 6 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 1 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 10 1 6 0 0 0 11 12 1 0 0 0 0 M END > 56165 > 3098 > 23098 > 961_GEOGSE_v1a > C6H13NO5 > 179.1711 > defined organic > parent > tested chemical > Glucosamine > 3416-24-8 > single chemical compound > stereochem > 2-amino-2-deoxy-beta-D-glucopyranose > O[C@H]1[C@H](N)[C@@H](O)[C@H](O)[C@@H](CO)O1 > O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N > InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 > MSWZFWKMSRAUBD-QZABAPFNBG > 20080429 > microarray > Treatment > GSE441 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE441 $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 3.4556 -2.7237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2975 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -2.0567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1488 -0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -2.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -0.0649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -0.7134 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 -2.6774 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9390 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9482 -2.0104 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 -0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 -0.0649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 56166 > 6314 > 26314 > 962_GEOGSE_v1a > C10H8N2O2S2Zn > 317.7217 > organometallic > tested chemical > Zinc pyrithione > 13463-41-7 > single chemical compound > parent [1121-30-8] > zinc bis(2-thioxopyridin-1(2H)-olate) > [O-]N(C=CC=C1)C1=S.[O-]N(C=CC=C2)C2=S.[Zn+2] > InChI=1/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2/f2C5H4NOS.Zn/h2*8h;/q2*-1;m/rC10H8N2O2S2Zn/c13-11-7-3-1-5-9(11)15-17-16-10-6-2-4-8-12(10)14/h1-8H > OTPSWLRZXRHDNX-UMJAFZRACU > 20080429 > microarray > Media > GSE9223 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9223 $$$$ 25 28 0 0 1 0 0 0 0 0999 V2000 6.8353 -1.6557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8353 -2.9749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6931 -3.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6931 -4.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -5.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -4.9405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4176 -3.6301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5510 -2.9749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5510 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -2.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -3.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -4.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -5.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -5.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0837 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8540 -2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0837 -1.2484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4910 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 -2.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -4.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -4.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -6.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 1 20 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 6 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 6 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 8 22 1 6 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 M END > 56167 > 2378 > 22378 > 963_GEOGSE_v1a > C19H32O2 > 292.4562 > defined organic > parent > tested chemical > 5alpha-androstane-3alpha,17beta-diol (3-diol) > 1852-53-5 > single chemical compound > stereochem; same 2D structure beta form [571-20-0] > (3alpha,5alpha,17beta)-androstane-3,17-diol > [C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C > [C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C > InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 > CBMYJHIOYJEBSB-KHOSGYARBM > 20080429 > microarray > Treatment > GSE8860 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8860 $$$$ 17 19 0 0 0 0 0 0 0 0999 V2000 1.9928 -2.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -3.1941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6519 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 -3.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 56168 > 14141 > 34141 > 964_GEOGSE_v1a > C14H13N3 > 223.2731 > defined organic > parent > tested chemical > Fadrozole > 102676-47-1 > single chemical compound > 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile > N#CC3=CC=C(C=C3)C(CCC2)N1C2=CN=C1 > N#CC3=CC=C(C=C3)C(CCC2)N1C2=CN=C1 > InChI=1/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2 > CLPFFLWZZBQMAO-UHFFFAOYAZ > 20080429 > microarray > Treatment > GSE10722 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10722 $$$$ 30 28 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.6463 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.9674 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7437 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8791 -1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0571 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -2.6398 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4422 -3.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -2.6398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -3.3068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -0.6529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -2.6398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 -3.3068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 -0.6529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -2.6398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7437 -3.3068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7437 -0.6529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8791 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.0571 -0.6529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1925 -1.3199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.0571 -3.3068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1925 -2.6398 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > 56169 > 17706 > 37706 > 965_GEOGSE_v1a > C8F17KO3S > 538.22 > defined organic > salt K > tested chemical > Perfluorooctane sulfonate (PFOS) > 2795-39-3 > single chemical compound > parent [1763-23-1] > potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate > O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)([O-])=O.[K+] > O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O > InChI=1/C8HF17O3S.K/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1/fC8F17O3S.K/q-1;m > WFRUBUQWJYMMRQ-GBFYYNCBCI > 20080429 > microarray > Treatment > GSE10980 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10980 $$$$ 22 22 0 0 0 0 0 0 0 0999 V2000 4.3570 -1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -3.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -1.6819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0504 -3.0115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 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 > 56170 > 22644 > 42644 > 966_GEOGSE_v1a > C18H28O4 > 308.4125 > defined organic > parent > tested chemical > phytoprostane A1 (PPA1) > NOCAS > single chemical compound > stereochem > 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid > 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 > O=C(C=C1)C(C1/C=C/C(O)CC)CCCCCCCC(O)=O > 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 > OXXJZDJLYSMGIQ-JANDURIDDO > 20081003 > microarray > Treatment > GSE10732;GSE10749;GSE10719 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10732;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10749;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10719 $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 4.6004 -2.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 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 9.1732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 -2.6721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1732 -2.6721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6304 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6304 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4734 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4734 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3302 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3302 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 M END > 56171 > 175 > 20175 > 967_GEOGSE_v1a > C16H8Cl4N2O2 > 402.0589 > defined organic > parent > tested chemical > 1,4-bis[2-(3,5-dichloropyridyloxy)]benzene (TCPOBOP) > 76150-91-9 > single chemical compound > 2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine) > Clc3cc(Cl)cnc3Oc1ccc(cc1)Oc2ncc(Cl)cc2Cl > Clc3cc(Cl)cnc3Oc1ccc(cc1)Oc2ncc(Cl)cc2Cl > InChI=1/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H > BAFKRPOFIYPKBQ-UHFFFAOYAW > 20080429 > microarray > Treatment > GSE12509;GSE12529 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12509;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12529 $$$$ 21 21 0 0 1 0 0 0 0 0999 V2000 4.3544 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0491 -2.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -3.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4069 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 -3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -4.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 5 3 1 6 0 0 0 6 4 1 6 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 56172 > 23705 > 43705 > 968_GEOGSE_v1a > C18H28O3 > 292.4131 > defined organic > parent > tested chemical > 12-oxo-phytodienoic acid (OPDA) > NOCAS > single chemical compound > stereochem > 8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid > O=C1[C@H]([C@H](C=C1)CCCCCCCC(O)=O)C/C=C\CC > O=C1[C@H]([C@H](C=C1)CCCCCCCC(O)=O)C/C=C\CC > InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1/f/h20H > PMTMAFAPLCGXGK-OFJIPWNVDL > 20081010 > microarray > Treatment > GSE10732;GSE10749 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10732;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10749 $$$$ 23 23 0 0 1 0 0 0 0 0999 V2000 0.0000 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -2.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.6735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0367 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -3.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2795 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2795 -2.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1031 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2578 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 6 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 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 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 56173 > 23706 > 43706 > 969_GEOGSE_v1a > C20H28O3 > 316.4345 > defined organic > parent > tested chemical > 15-deoxy-delta12,14-prostaglandin J2 (PGJ2) > 87893-55-8 > single chemical compound > stereochem > (5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid > O=C(/C1=C/C=C/CCCCC)C=C[C@@H]1C\C=C/CCCC(O)=O > O=C(/C1=C/C=C/CCCCC)C=C[C@@H]1C\C=C/CCCC(O)=O > InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/f/h22H > VHRUMKCAEVRUBK-JEAVEMCADQ > 20081010 > microarray > Treatment > GSE9183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56174 > 43703 > 970_GEOGSE_v1a > no structure > no structure > 8Br > NOCAS > mixture or formulation > insufficuent information to identify tested substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081010 > microarray > Treatment > GSE11449 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449 $$$$ 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 > 56175 > 22640 > 42640 > 971_GEOGSE_v1a > C47H55ClF3N5O6S3 > 974.6127 > defined organic > parent > tested chemical > ABT-263 > NOCAS > single chemical compound > 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 > 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 > 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 > 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 > JLYAXFNOILIKPP-ROUIHMSQDE > 20081003 > microarray > Treatment > GSE10841 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10841 $$$$ 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 > 56176 > 22641 > 42641 > 972_GEOGSE_v1a > C42H45ClN6O5S2 > 813.4269 > defined organic > parent > tested chemical > ABT-737 > NOCAS > single chemical compound > 4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide > 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 > 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 > 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 > HPLNQCPCUACXLM-XCQVAURPDL > 20081003 > microarray > Treatment > GSE10841 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10841 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 3.4524 -1.3229 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4524 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -1.9843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0664 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 M END > 56177 > 23707 > 43707 > 973_GEOGSE_v1a > C6H10OS2 > 162.273 > defined organic > parent > tested chemical > allicin > 539-86-6 > single chemical compound > stereochem > S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate > O=S(CC=C)SCC=C > O=S(CC=C)SCC=C > InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 > JDLKFOPOAOFWQN-UHFFFAOYAO > 20081010 > microarray > Treatment > GSE11856 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11856 $$$$ 21 22 0 0 1 0 0 0 0 0999 V2000 1.7323 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 > 56178 > 22636 > 42636 > 974_GEOGSE_v1a > C12H18N2O7 > 302.2805 > defined organic > parent > tested chemical > Bicyclomycin > 38129-37-2 > single chemical compound > stereochem > (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 > O=C1[C@](NC2=O)(O)C(CCO[C@]2([C@H](O)[C@](O)(C)CO)N1)=C > O=C1[C@](NC2=O)(O)C(CCO[C@]2([C@H](O)[C@](O)(C)CO)N1)=C > 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 > WOUDXEYYJPOSNE-LXKRQFLVDH > 20081003 > microarray > Combination_TreatmentANDTreatment > GSE10345 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10345 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56179 > 42527 > 975_GEOGSE_v1a > no structure > no structure > Black Raspberry Gel > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081003 > microarray > Combination_TreatmentANDTreatment > GSE10174 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10174 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 2.3055 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.3289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6110 -1.9853 0.0000 C 0 0 3 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 2.3055 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 -3.3142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -4.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -4.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -5.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -5.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -3.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3588 -3.9866 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 7 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 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 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 22 23 1 0 0 0 0 M END > 56180 > 23708 > 43708 > 976_GEOGSE_v1a > C18H18ClN3O > 327.808 > defined organic > parent > tested chemical > Brassinazole > 224047-41-0 > single chemical compound > 4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol > OC(C(CC3=CC=C(Cl)C=C3)N2C=NC=N2)(C)C1=CC=CC=C1 > OC(C(CC3=CC=C(Cl)C=C3)N2C=NC=N2)(C)C1=CC=CC=C1 > InChI=1/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3 > YULDTPKHZNKFEY-UHFFFAOYAJ > 20081010 > microarray > Combination_TreatmentANDTreatment > GSE11216 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11216 $$$$ 38 41 0 0 1 0 0 0 0 0999 V2000 7.3165 -4.8061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -4.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -3.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3165 -3.4518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4560 -5.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 -4.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -1.1561 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 -3.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -2.2627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4560 -2.8242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 -4.6905 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4395 -6.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8178 -5.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6121 -3.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3431 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -0.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2696 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3990 -7.4981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9984 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6947 -7.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5157 -3.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 -3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2696 -4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0309 -2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3431 -1.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -5.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -5.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -2.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -2.1636 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 5 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 1 0 0 0 3 37 1 6 0 0 0 4 11 1 0 0 0 0 4 38 1 6 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 7 19 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 2 0 0 0 0 13 22 1 0 0 0 0 13 25 2 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 16 31 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 23 32 1 0 0 0 0 23 33 2 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 32 35 2 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M END > 56181 > 2769 > 22769 > 977_GEOGSE_v1a > C22H20N4O8S2 > 532.5462 > defined organic > parent > tested chemical > cefsulodin > 62587-73-9 > single chemical compound > stereochem; ammonium, zwitterion > (6R,7R)-3-{[4-(aminocarbonyl)pyridinium-1-yl]methyl}-8-oxo-7-{[phenyl(sulfo)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate > O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O > O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O > InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17?,21-/m1/s1/f/h24,32H,23H2 > SYLKGLMBLAAGSC-KJUZAPTDDL > 20080429 > microarray > Combination_TreatmentANDTreatment > GSE10160;GSE10159;GSE10158 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10160;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10158 $$$$ 30 33 0 0 1 0 0 0 0 0999 V2000 7.0833 -3.6328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7368 -2.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1914 -4.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3696 -3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -1.5850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6839 -3.6749 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3902 -2.2863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -5.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5057 -4.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3696 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -4.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -3.5346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -6.2698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0239 -4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3696 -6.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6839 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -3.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8200 -1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0263 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -0.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 16 2 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 6 0 0 0 4 9 1 1 0 0 0 4 29 1 6 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 17 19 1 0 0 0 0 19 23 2 0 0 0 0 21 23 1 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 > 56182 > 2782 > 22782 > 978_GEOGSE_v1a > C19H17N3O4S2 > 415.486 > defined organic > parent > tested chemical > Cephaloridine (CER) > 50-59-9 > single chemical compound > stereochem; zwitterion; ammonium > (6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate > O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O > O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2cccs2)C[n+]4ccccc4)C([O-])=O > InChI=1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1/f/h20H > CZTQZXZIADLWOZ-ZUKAWQGZDG > 20080429 > microarray > Treatment > GSE10034 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10034 $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 3.4536 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 56183 > 21484 > 41484 > 979_GEOGSE_v1a > C8H14O2 > 142.1956 > defined organic > parent > tested chemical > cis-3-hexenyl acetate (z3HAC) > 3681-71-8 > single chemical compound > stereochem > (3Z)-hex-3-en-1-yl acetate > O=C(C)OCC\C=C/CC > O=C(C)OCC\C=C/CC > InChI=1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- > NPFVOOAXDOBMCE-PLNGDYQABN > 20080825 > microarray > Treatment > GSE11955 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11955 $$$$ 36 39 0 0 1 0 0 0 0 0999 V2000 7.8495 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -4.2205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1516 -3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 -2.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 -4.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -5.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 -6.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3187 -5.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1516 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 -8.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 > 56184 > 22666 > 42666 > 980_GEOGSE_v1a > C27H24F2N4O3 > 490.5013 > defined organic > parent > tested chemical > Compound E > NOCAS > single chemical compound > stereochem; tautomers > N2-[(3,5-difluorophenyl)acetyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-L-alaninamide > 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 > 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 > 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 > JNGZXGGOCLZBFB-LBHPXXMQDX > 20081003 > microarray > Treatment > GSE5716 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5716 $$$$ 18 21 0 0 0 0 0 0 0 0999 V2000 2.6457 -1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -3.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -1.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3415 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 -3.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 M END > 56185 > 17645 > 37645 > 981_GEOGSE_v1a > C16H12N2 > 232.2799 > defined organic > parent > tested chemical > cryptolepine > 480-26-2 > single chemical compound > 5-methyl-5H-indolo[3,2-b]quinoline > CN3C2=C1C=CC=CC1=NC2=CC4=C3C=CC=C4 > CN3C2=C1C=CC=CC1=NC2=CC4=C3C=CC=C4 > InChI=1/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3 > KURWKDDWCJELSV-UHFFFAOYAH > 20080429 > microarray > Vehicle > GSE12192 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12192 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 M END > 56186 > 3985 > 23985 > 982_GEOGSE_v1a > Cu > 63.546 > inorganic > general form of chemical > Cu > 7440-50-8 > unspecified or multiple forms > copper > [Cu] > InChI=1/Cu > RYGMFSIKBFXOCR-UHFFFAOYAN > 20080429 > microarray > Treatment > GSE7668 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7668 $$$$ 3 1 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -0.0136 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 56187 > 4309 > 24309 > 983_GEOGSE_v1a > CNNa > 49.0072 > defined organic > salt Na > tested chemical > cyanide > 143-33-9 > single chemical compound > sodium cyanide > [Na+].[C-]#N > N#C > InChI=1/CN.Na/c1-2;/q-1;+1 > MNWBNISUBARLIT-UHFFFAOYAG > 20080429 > microarray > Treatment > GSE10664 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10664 $$$$ 35 40 0 0 1 0 0 0 0 0999 V2000 10.3375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5939 -6.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -6.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -10.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -9.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -8.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0617 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8470 -6.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -10.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 -6.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3793 -2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 -1.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9718 -5.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6323 -5.2248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4619 -9.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -9.6163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7314 -7.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7537 -8.2860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1865 -6.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -7.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9592 -3.1894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0330 -3.9747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4619 -8.2860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3021 -5.2248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2511 -3.4298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 -3.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 -8.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -6.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -8.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -2.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 -4.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 2 16 1 0 0 0 0 17 3 1 1 0 0 0 26 4 1 1 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 22 2 0 0 0 0 16 27 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 1 0 0 0 20 31 1 6 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 32 1 1 0 0 0 21 23 1 0 0 0 0 23 33 1 6 0 0 0 23 26 1 0 0 0 0 24 34 1 1 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 35 1 6 0 0 0 25 28 1 0 0 0 0 27 30 1 1 0 0 0 M END > 56188 > 23709 > 43709 > 984_GEOGSE_v1a > C27H41NO2 > 411.6199 > defined organic > parent > tested chemical > Cyclopamine > 4449-51-8 > single chemical compound > stereochem > (3beta,22S,23R)-17,23-epoxyveratraman-3-ol > O[C@H](CC1=CC[C@@]3([H])[C@]2([H])CC[C@]([C@@H]([C@@]5([H])[C@@](O6)([H])C[C@@H](CN5)C)C)6C(C)=C2C[C@]34[H])CC[C@@]14C > O[C@H](CC1=CC[C@@]3([H])[C@]2([H])CC[C@]([C@@H]([C@@]5([H])[C@@](O6)([H])C[C@@H](CN5)C)C)6C(C)=C2C[C@]34[H])CC[C@@]14C > InChI=1/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 > QASFUMOKHFSJGL-LAFRSMQTBZ > 20081010 > microarray > Treatment > GSE8293 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8293 $$$$ 21 25 0 0 0 0 0 0 0 0999 V2000 1.4023 2.7211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 1.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5709 2.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9064 2.6543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0534 1.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 1.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5424 3.4556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0249 2.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5106 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 2.9715 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0281 0.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 0.8013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 4.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 5.7427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 5.6592 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 4.4239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 3.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 3 2 1 1 0 0 0 6 3 1 0 0 0 0 5 4 1 0 0 0 0 4 7 1 6 0 0 0 9 5 1 0 0 0 0 8 5 1 0 0 0 0 5 21 1 6 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 10 8 1 0 0 0 0 8 20 1 6 0 0 0 12 9 1 0 0 0 0 9 16 1 6 0 0 0 19 9 1 0 0 0 0 11 10 1 0 0 0 0 10 16 1 6 0 0 0 15 10 1 0 0 0 0 12 11 2 0 0 0 0 14 11 1 0 0 0 0 13 12 1 0 0 0 0 17 16 1 0 0 0 0 18 16 1 0 0 0 0 M END > 56189 > 453 > 20453 > 985_GEOGSE_v1a > C12H8Cl6O > 380.9093 > defined organic > parent > tested chemical > diedlrin > 60-57-1 > single chemical compound > stereochem; same 2D structure of endrin [72-20-8] > (1aR,2R,2aS,3S,6R,6aR,7S,7aS)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene > ClC4=C(Cl)[C@@]5(Cl)[C@]2([H])[C@@]([C@@](Cl)4[C@](Cl)5Cl)([H])[C@H]3[C@@H]1O[C@@H]1[C@@H]2C3 > ClC4=C(Cl)[C@@]5(Cl)[C@]2([H])[C@@]([C@@](Cl)4[C@](Cl)5Cl)([H])[C@H]3[C@@H]1O[C@@H]1[C@@H]2C3 > InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- > DFBKLUNHFCTMDC-PICURKEMBL > 20080815 > microarray > Treatment > GSE12698 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12698 $$$$ 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 > 56190 > 22642 > 42642 > 986_GEOGSE_v1a > C19H20N4O2S2 > 400.5177 > defined organic > parent > tested chemical > Elesclomol > 488832-69-5 > single chemical compound > N'1,N'3-dimethyl-N'1,N'3-bis(phenylcarbonothioyl)propanedihydrazide > S=C(N(C)NC(CC(NN(C)C(C2=CC=CC=C2)=S)=O)=O)C1=CC=CC=C1 > S=C(N(C)NC(CC(NN(C)C(C2=CC=CC=C2)=S)=O)=O)C1=CC=CC=C1 > 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 > BKJIXTWSNXCKJH-BDGWVKIOCQ > 20081003 > microarray > Combination_TreatmentANDTreatment > GSE11552;GSE11550;GSE11551 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11552;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11550;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11551 $$$$ 1 0 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 M END > 56191 > 23710 > 43710 > 987_GEOGSE_v1a > Fe > 55.845 > inorganic > general form of chemcial > Fe > 7439-89-6 > unspecified or multiple forms > iron > [Fe] > InChI=1/Fe > XEEYBQQBJWHFJM-UHFFFAOYAG > 20081010 > microarray > Combination_Treatment > GSE10497 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10497 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56192 > 40479 > 988_GEOGSE_v1a > no structure > no structure > fetal bovine serum (FBS) > NOCAS > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE11249 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249 $$$$ 40 43 0 0 1 0 0 0 0 0999 V2000 6.9766 -5.6554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8159 -6.3345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5068 -6.3345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9766 -4.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2237 -3.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -5.6554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5068 -7.6681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9770 -4.9886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2237 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2237 -6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -4.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7788 -3.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8159 -7.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -8.3225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3585 -5.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -8.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3723 -4.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9650 -6.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -7.6681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3845 -0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -6.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3480 -6.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -6.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 -4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5205 -2.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -9.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3723 -7.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -8.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -3.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -6.9889 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 10 1 0 0 0 0 1 26 1 1 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 6 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 1 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 6 0 0 0 5 9 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 40 1 1 0 0 0 7 17 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 6 0 0 0 8 10 1 0 0 0 0 8 18 1 1 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 6 0 0 0 13 17 1 0 0 0 0 14 21 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 6 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 33 1 6 0 0 0 20 22 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 32 1 0 0 0 0 31 32 1 0 0 0 0 M END > 56193 > 3086 > 23086 > 989_GEOGSE_v1a > C31H48O6 > 516.7092 > defined organic > parent > tested chemical > fusidic acid > 6990-06-3 > single chemical compound > stereochem > (2Z)-2-[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid > C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O > C/C(C)=C\CC\C(=C4\[C@H](C[C@@]2(C)[C@H]4C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)OC(C)=O)C(O)=O > InChI=1/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/f/h35H > IECPWNUMDGFDKC-YLSUCPHCDU > 20080429 > microarray > Treatment > GSE12210 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12210 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > 56194 > 16737 > 36737 > 990_GEOGSE_v1a > HClO > 52.4603 > inorganic > tested chemical > HOCl (Hypochlorous acid) > 7790-92-3 > single chemical compound > hypochlorous acid > ClO > InChI=1/ClHO/c1-2/h2H > QWPPOHNGKGFGJK-UHFFFAOYAT > 20080429 > microarray > Treatment > GSE11630 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11630 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56195 > 37647 > 991_GEOGSE_v1a > no structure > no structure > IFNgamma > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10880 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10880 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56196 > 43700 > 992_GEOGSE_v1a > no structure > no structure > interferon beta 1 a > NOCAS > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081010 > microarray > Vehicle > GSE6692 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE6692 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56197 > 43704 > 993_GEOGSE_v1a > no structure > no structure > KDO > NOCAS > mixture or formulation > insufficient information to identify tested substance > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081010 > microarray > Treatment > GSE11449 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11449 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 4.3563 -2.3383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -3.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -2.3383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3063 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 -2.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -4.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -2.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 56198 > 23711 > 43711 > 994_GEOGSE_v1a > C14H14N2O3 > 258.2726 > defined organic > parent > tested chemical > Lenalidomide > 191732-72-6 > single chemical compound > 3-(4-methyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione > O=C1N(C(CC3)C(NC3=O)=O)CC2=C1C=CC=C2C > O=C1N(C(CC3)C(NC3=O)=O)CC2=C1C=CC=C2C > InChI=1/C14H14N2O3/c1-8-3-2-4-9-10(8)7-16(14(9)19)11-5-6-12(17)15-13(11)18/h2-4,11H,5-7H2,1H3,(H,15,17,18)/f/h15H > BMOHMMOTIMUSJR-YAQRNVERCC > 20081010 > microarray > Vehicle > GSE8546 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546 $$$$ 27 30 0 0 0 0 0 0 0 0999 V2000 2.3065 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -1.8420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -3.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 -3.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2100 -3.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2100 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5165 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6697 -1.8420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.8871 -1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7979 -3.1714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7680 -2.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1113 -3.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1594 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6399 -4.6611 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 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 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 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 M END > 56199 > 23712 > 43712 > 995_GEOGSE_v1a > C21H16FNO3S > 381.42 > defined organic > parent > tested chemical > MCC-555 > 161600-01-7 > single chemical compound > 5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione > FC1=C(COC2=CC(C=CC(CC(SC4=O)C(N4)=O)=C3)=C3C=C2)C=CC=C1 > FC1=C(COC2=CC(C=CC(CC(SC4=O)C(N4)=O)=C3)=C3C=C2)C=CC=C1 > InChI=1/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/f/h23H > PKWDZWYVIHVNKS-MPIMZMORCB > 20081010 > microarray > Treatment > GSE9183 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9183 $$$$ 24 26 0 0 1 0 0 0 0 0999 V2000 7.2898 -2.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -1.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7628 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -1.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6896 -3.3268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7260 -0.9271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1623 -4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -3.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -5.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1806 -5.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4712 -3.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4166 -0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 -0.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 6 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 8 1 1 0 0 0 4 24 1 6 0 0 0 5 7 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 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 > 56200 > 23713 > 43713 > 996_GEOGSE_v1a > C15H23N3O3S > 325.4264 > defined organic > parent > tested chemical > mecillinam > 32887-01-7 > single chemical compound > stereochem > (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > O=C2N1[C@]([C@@]([H])2N=CN3CCCCCC3)([H])SC(C)(C)[C@@H]1[C@@](O)=O > O=C2N1[C@]([C@@]([H])2N=CN3CCCCCC3)([H])SC(C)(C)[C@@H]1[C@@](O)=O > InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1/f/h20H > BWWVAEOLVKTZFQ-FJCAYYLPDR > 20081010 > microarray > Vehicle > GSE10160;GSE10159;GSE10158 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10160;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10159;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10158 $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 4.4361 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5222 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -5.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -5.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 -1.3366 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > 56201 > 827 > 20827 > 997_GEOGSE_v1a > C16H15Cl3O2 > 345.6481 > defined organic > parent > tested chemical > methoxychlor (MXC) (1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane) > 72-43-5 > single chemical compound > 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene] > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl > InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 > IAKOZHOLGAGEJT-UHFFFAOYAO > 20080429 > microarray > Treatment > GSE12700 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12700 $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 3.4535 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -3.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 -1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 -3.7389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -7.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -5.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 56202 > 20549 > 40549 > 998_GEOGSE_v1a > C10H14N4O2 > 222.2438 > defined organic > parent > tested chemical > methylisobutylxanthine (IBMX) > 28822-58-4 > single chemical compound > tautomers > 1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione > O=C(N1C)C(NC=N2)=C2N(CC(C)C)C1=O > O=C(N1C)C(NC=N2)=C2N(CC(C)C)C1=O > InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H > APIXJSLKIYYUKG-WXRBYKJCCL > 20080429 > microarray > Combination_Treatment > GSE11249 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11249 $$$$ 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 > 56203 > 22639 > 42639 > 999_GEOGSE_v1a > C26H41N3O5 > 475.6208 > defined organic > parent > tested chemical > MG132 > 133407-82-6 > single chemical compound > stereochem > N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucinamide > 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 > 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 > 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 > TZYWCYJVHRLUCT-BPTJUENBDG > 20081003 > microarray > Combination_Treatment > GSE8383 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8383 $$$$ 10 9 0 0 1 0 0 0 0 0999 V2000 2.3100 -1.9854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 56204 > 21 > 20021 > 1000_GEOGSE_v1a > C5H9NO3S > 163.1949 > defined organic > parent > tested chemical > NAC (N-acetylcysteine ) > 616-91-1 > single chemical compound > stereochem > N-acetyl-L-cysteine > CC(=O)N[C@@H](CS)C(=O)O > CC(=O)N[C@@H](CS)C(=O)O > InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H > PWKSKIMOESPYIA-JVBVHTJODB > 20080429 > microarray > Combination_Treatment > GSE11551 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11551 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 56205 > 15504 > 36304 > 1001_GEOGSE_v1a > N2 > 28.0134 > inorganic > tested chemical > nitrogen > 7727-37-9 > single chemical compound > boiling point -195.8 C > nitrogen > N#N > N#N > InChI=1/N2/c1-2 > IJGRMHOSHXDMSA-UHFFFAOYAF > 20080429 > microarray > Combination_Treatment > GSE12040 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12040 $$$$ 20 19 0 0 0 0 0 0 0 0999 V2000 0.6647 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9704 -5.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6410 -5.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9764 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6351 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 -4.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9645 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6354 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9707 -2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6413 -2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -3.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9586 -3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6292 -3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9648 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 56206 > 5809 > 25809 > 1002_GEOGSE_v1a > C18H34O2 > 282.4614 > defined organic > parent > tested chemical > Oleic Acid (OA) > 112-80-1 > single chemical compound > stereochem > (9Z)- Octadecenoic acid > O=C(CCCCCCC/C=C\CCCCCCCC)O > O=C(CCCCCCC/C=C\CCCCCCCC)O > InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H > ZQPPMHVWECSIRJ-LWWBXSLRDG > 20080429 > microarray > Combination_Treatment > GSE9533 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9533 $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -3.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 56207 > 1807 > 21807 > 1003_GEOGSE_v1a > C8H10 > 106.165 > defined organic > parent > tested chemical > o-xylene > 95-47-6 > single chemical compound > 1,2-dimethylbenzene > CC1=C(C)C=CC=C1 > CC1=C(C)C=CC=C1 > InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 > CTQNGGLPUBDAKN-UHFFFAOYAE > 20080429 > microarray > Combination_Treatment > GSE12353 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12353 $$$$ 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 > 56208 > 22637 > 42637 > 1004_GEOGSE_v1a > C60H86O19 > 1111.3134 > defined organic > parent > tested chemical > Pacific ciguatoxin-1(P-CTX-1) > NOCAS > single chemical compound > stereochem > (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 > [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 > [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 > 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 > VYVRIXWNTVOIRD-WGWXTPBMBP > 20081003 > microarray > Combination_Treatment > GSE10768 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10768 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56209 > 43701 > 1005_GEOGSE_v1a > no structure > no structure > rPA20 > NOCAS > macromolecule > recombinant Protective Antigen 20 kDaltons > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081010 > microarray > Combination_Treatment > GSE12533 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12533 $$$$ 18 18 0 0 1 0 0 0 0 0999 V2000 5.3141 -2.3031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9880 -2.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -1.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -1.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3081 -1.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9761 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 -2.3031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3081 -3.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -3.4596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3141 -4.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 -3.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 1 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 16 17 1 0 0 0 0 M END > 56210 > 1282 > 21282 > 1006_GEOGSE_v1a > C8H15N3O7 > 265.2206 > defined organic > parent > tested chemical > Streptozotocin > 18883-66-4 > single chemical compound > stereochem > 2-deoxy-2-({[methyl(nitroso)amino]carbonyl}amino)-alpha-D-glucopyranose > [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O > [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O > InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1/f/h9H > ZSJLQEPLLKMAKR-CQRXUCDYDU > 20080429 > microarray > Treatment > GSE11733 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11733 $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 1.1567 -1.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -3.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -3.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -3.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 -2.6507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -5.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -5.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 56211 > 23714 > 43714 > 1007_GEOGSE_v1a > C6H6N6O2 > 194.1508 > defined organic > parent > tested chemical > temozolomide > 85622-93-1 > single chemical compound > 3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide > O=C1N(N=NC2=C(C(N)=O)N=CN12)C > O=C1N(N=NC2=C(C(N)=O)N=CN12)C > InChI=1/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)/f/h7H2 > BPEGJWRSRHCHSN-IAUQMDSZCR > 20081010 > microarray > Treatment > GSE7696 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE7696 $$$$ 19 21 0 0 0 0 0 0 0 0999 V2000 5.3177 -2.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5180 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 -1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 -3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5180 -3.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 -3.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -3.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -2.3398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3260 -3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.4904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -4.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 M END > 56212 > 2524 > 22524 > 1008_GEOGSE_v1a > C13H10N2O4 > 258.2295 > defined organic > parent > tested chemical > Thalidomide > 50-35-1 > single chemical compound > 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione > N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O > N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O > InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/f/h14H > UEJJHQNACJXSKW-YHMJCDSICW > 20080429 > microarray > Treatment > GSE8546 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE8546 $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 2.3101 -3.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -5.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2921 -5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 M END > 56213 > 14972 > 34972 > 1009_GEOGSE_v1a > C10H14O > 150.2176 > defined organic > parent > tested chemical > thymol > 89-83-8 > single chemical compound > thymol > OC1=CC(C)=CC=C1C(C)C > OC1=CC(C)=CC=C1C(C)C > InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 > MGSRCZKZVOBKFT-UHFFFAOYAS > 20080429 > microarray > Treatment > GSE12329 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12329 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56214 > 36696 > 1010_GEOGSE_v1a > no structure > no structure > TNFalpha > 308079-78-9 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20080429 > microarray > Treatment > GSE10029 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10029 $$$$ 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 > 56215 > 3680 > 23680 > 1011_GEOGSE_v1a > C18H37N5O9 > 467.5145 > defined organic > parent > tested chemical > Tobramycin > 32986-56-4 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > NLVFBUXFDBBNBW-PBSUHMDJBB > 20080429 > microarray > Reference > GSE9991;GSE9989;GSE10030 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9991;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9989;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE10030 $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 4.5291 -3.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -2.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -3.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -3.3727 0.0000 C 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 6.5206 -1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9499 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 -4.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8130 -4.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5999 -3.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3429 -6.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -5.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 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 > 56216 > 23716 > 43716 > 1012_GEOGSE_v1a > C18H18N2O3 > 310.3471 > defined organic > parent > tested chemical > TSU68 > 252916-29-3 > single chemical compound > 3-{2,4-dimethyl-5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid > O=C(NC3=C2C=CC=C3)/C2=C/C1=C(C)C(CCC(O)=O)=C(C)N1 > O=C(NC3=C2C=CC=C3)/C2=C/C1=C(C)C(CCC(O)=O)=C(C)N1 > InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9+/f/h20-21H > NHFDRBXTEDBWCZ-WMFVDVQKDX > 20081010 > microarray > Treatment > GSE11808 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE11808 $$$$ 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 > 56217 > 22664 > 42664 > 1013_GEOGSE_v1a > C66H75Cl2N9O24 > 1449.2536 > defined organic > parent > tested chemical > vancomycin > 1404-90-6 > single chemical compound > stereochem > (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 > 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 > 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 > 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 > MYPYJXKWCTUITO-QIEGIKSYDD > 20081003 > microarray > Treatment > GSE12364 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12364 $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 56218 > 43702 > 1014_GEOGSE_v1a > no structure > no structure > zymolyase > 37340-57-1 > macromolecule > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > 20081010 > microarray > Treatment > GSE12684;GSE9931;GSE9930;GSE9934;GSE9933;GSE9932 > http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE12684;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9931;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9930;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9934;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9933;http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE9932 $$$$