23 26 0 0 1 0 0 0 0 0999 V2000 7.2900 4.2061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2900 2.8198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0640 2.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8663 2.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6591 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 4.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 4.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 4.6588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8663 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4308 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9782 6.0074 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 6.0640 3.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 1.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 1.4241 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 > 37740 > 573 > 20573 > 1_KIERBL_v1a > C18H24O2 > 272.382 > defined organic > parent > tested chemical > 17beta-Estradiol > 17beta-Estradiol > 50-28-2 > stereochem > single chemical compound > (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=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 > VOXZDWNPVJITMN-ZBRFXRBCSA-N > 20080429 > Receptor Binding > Estrogen receptor (ER) competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 0.00052 > 0.00077 > active > 100 > 0 > 0.0004-0.002 > Complete > Reference chemical > Reference chemical $$$$ 24 27 0 0 0 0 0 0 0 0999 V2000 0.5651 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 3.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 3.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 5.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 5.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 6.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 7.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 2.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 18 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 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 21 24 1 0 0 0 0 22 23 2 0 0 0 0 M END > 37741 > 1125 > 21125 > 2_KIERBL_v1a > C20H14O4 > 318.3228 > defined organic > parent > tested chemical > Phenolphthalein > 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one > 77-09-8 > furanone form shown [77-09-8]; acid form [81-90-3] > single chemical compound > 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one > O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O > O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O > InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H > KJFMBFZCATUALV-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 5 > 39.3 > active > 25 > 17 > 25-85 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.6004 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 -3.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 37742 > 2526 > 22526 > 3_KIERBL_v1a > C14H12O3 > 228.2433 > defined organic > parent > tested chemical > Benzyl 4-hydroxybenzoate > Benzyl-4-hydroxybenzoate > 94-18-8 > single chemical compound > benzyl 4-hydroxybenzoate > C(OCC1=CC=CC=C1)(C2C=CC(O)=CC=2)=O > C(OCC1=CC=CC=C1)(C2C=CC(O)=CC=2)=O > InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2 > MOZDKDIOPSPTBH-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 26 > 34.2 > active > 26 > 5.3 > 25-75 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) $$$$ 17 16 0 0 0 0 0 0 0 0999 V2000 2.3185 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1411 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6276 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7956 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9462 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1142 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2821 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4327 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -0.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 37743 > 6927 > 26927 > 4_KIERBL_v1a > C16H35N > 241.4558 > defined organic > parent > tested chemical > N,N-Dimethyl-1-tetradecanamine > N,N-dimethyltetradecan-1-amine > 112-75-4 > single chemical compound > N,N-dimethyltetradecan-1-amine > CCCCCCCCCCCCCCN(C)C > CCCCCCCCCCCCCCN(C)C > InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 > SFBHPFQSSDCYSL-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 1.5 > inactive > 0 > 1-10 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 2.6600 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 -3.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 37744 > 2536 > 22536 > 5_KIERBL_v1a > C15H16O > 212.2869 > defined organic > parent > tested chemical > 4-Cumylphenol > 4-(1-Methyl-1-phenylethyl)-phenol > 599-64-4 > single chemical compound > 4-(1-methyl-1-phenylethyl)phenol > C(C1=CC=C(C=C1)O)(C2C=CC=CC=2)(C)C > C(C1=CC=C(C=C1)O)(C2C=CC=CC=2)(C)C > InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 > QBDSZLJBMIMQRS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 9.9 > 16.5 > active > 31 > 1.1 > 3-30 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 6.6449 -5.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -6.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 -5.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 -4.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 -3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -3.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -4.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -3.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -5.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -4.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -1.4592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -0.0299 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.4068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 -0.2395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 -0.6286 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 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 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 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 37745 > 17717 > 37717 > 6_KIERBL_v1a > C15H10F6O2 > 336.2291 > defined organic > parent > tested chemical > phenol,4,4-(2,2,2-triflouro-1-(trifluromethyl)ethylidene] > 4,4’-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)diphenol > 1478-61-1 > single chemical compound > 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol > OC1=CC=C(C(C(F)(F)F)(C(F)(F)F)C2=CC=C(C=C2)O)C=C1 > OC1=CC=C(C(C(F)(F)F)(C(F)(F)F)C2=CC=C(C=C2)O)C=C1 > InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H > ZFVMWEVVKGLCIJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 1.2 > 1.9 > active > 46 > 0.09 > 2.5-7.5 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 4.6066 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -3.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -3.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -5.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -6.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -8.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -9.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -10.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -11.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -12.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -12.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 37746 > 9055 > 29055 > 7_KIERBL_v1a > C15H24O > 220.3505 > defined organic > parent > representative isomer in mixture > 4-nonylphenol branched (4-(7-Methyloctyl)phenol, mixture of isomers—99%) > 4-(7-Methyloctyl)phenol (4-nonylphenol branched, mixture of isomers—99%) > 84852-15-3 > mixture of nonyl isomers; structure shown 7-methyloctyl > mixture or formulation > 4-(7-methyloctyl)phenol > OC1=CC=C(CCCCCCC(C)C)C=C1 > OC1=CC=C(CCCCCCC(C)C)C=C1 > InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3 > JSFITYFUKSFPBZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 0.3 > 0.6 > active > 54 > 0.01 > 0.6-1.2 > Complete > Group A: Nearly complete competitive binding curves; displaced >75% 3H radiolabeled E2 (17beta-estradiol) $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6082 -2.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 37747 > 1717 > 21717 > 8_KIERBL_v1a > C7H7ClO > 142.5829 > defined organic > parent > tested chemical > 4-Chloro-3-methylphenol > 4-Chloro-3-methylphenol > 59-50-7 > single chemical compound > 4-chloro-3-methylphenol > OC1=CC(C)=C(Cl)C=C1 > OC1=CC(C)=C(Cl)C=C1 > InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3 > CFKMVGJGLGKFKI-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > 373 > active > 10 > 100 > 30-200 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 2.8233 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -3.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -4.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -4.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -1.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 37748 > 182 > 20182 > 9_KIERBL_v1a > C15H16O2 > 228.2863 > defined organic > parent > tested chemical > Bisphenol A > 4,4’-Propane-2,2-diyldiphenol (bisphenol A) > 80-05-7 > single chemical compound > 4,4'-propane-2,2-diyldiphenol > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C > InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 > IISBACLAFKSPIT-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 13.6 > 24.8 > active > 28 > 0.03 > 25-75 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 5.3218 -1.3304 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6532 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6532 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6435 -1.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 -2.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 16 2 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 M END > 37749 > 2409 > 22409 > 10_KIERBL_v1a > C12H10O4S > 250.2704 > defined organic > parent > tested chemical > 4,4'-Sulfonyldiphenol > 4,4’-Sulfonyldiphenol > 80-09-1 > single chemical compound > 4,4'-sulfonyldiphenol > S(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(=O)=O > S(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(=O)=O > InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H > VPWNQTHUCYMVMZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 64 > 82.4 > active > 20 > 10 > 10-100 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 3.1745 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5764 -3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -3.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 37750 > 2360 > 22360 > 11_KIERBL_v1a > C14H22O > 206.3239 > defined organic > parent > tested chemical > 4-(1,1,3,3-Tetramethylbutyl)phenol > 4-(1,1,3,3-Tetramethylbutyl)-phenol > 140-66-9 > single chemical compound > 4-(1,1,3,3-tetramethylbutyl)phenol > C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C > C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C > InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 > ISAVYTVYFVQUDY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 12 > 37.7 > active > 25 > 1.3 > 25-85 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 5.9868 -4.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -3.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -1.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -1.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 37751 > 17728 > 37728 > 12_KIERBL_v1a > C13H10O4 > 230.2161 > defined organic > parent > tested chemical > 2,3,4-Trihydroxbenzophenone > Phenyl(2,3,4-trihydroxyphenyl)-methanone > 1143-72-2 > single chemical compound > phenyl(2,3,4-trihydroxyphenyl)methanone > O=C(C2=CC=CC=C2)C1=CC=C(O)C(O)=C1O > O=C(C2=CC=CC=C2)C1=CC=C(O)C(O)=C1O > InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H > HTQNYBBTZSBWKL-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 70 > 102.6 > active > 18 > 7.2 > 10-100 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 9.3099 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3099 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9828 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3142 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -4.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 37752 > 2312 > 22312 > 13_KIERBL_v1a > C14H22O > 206.3239 > defined organic > parent > tested chemical > 4-Octylphenol > 4-Octylphenol > 1806-26-4 > single chemical compound > 4-octylphenol > OC1=CC=C(CCCCCCCC)C=C1 > OC1=CC=C(CCCCCCCC)C=C1 > InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 > NTDQQZYCCIDJRK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 37 > 39.5 > active > 25 > 1.3 > 30-100 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 5.3217 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3101 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9768 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9654 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3101 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9768 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 -1.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > 37753 > 9036 > 37714 > 14_KIERBL_v1a > C13H20O > 192.2973 > defined organic > parent > tested chemical > 4-Heptylphenol > 4-Heptylphenol > 1987-50-4 > single chemical compound > 4-heptylphenol > OC1=CC=C(CCCCCCC)C=C1 > OC1=CC=C(CCCCCCC)C=C1 > InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3 > KNDDEFBFJLKPFE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 42 > 177 > active > 15 > 70 > 44-178 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 32 33 0 0 0 0 0 0 0 0999 V2000 3.8960 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -8.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 -7.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -6.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -5.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -6.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -8.5777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -9.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -7.4100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5606 -9.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 -8.6214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -5.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -4.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -3.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -0.5893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -3.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -4.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 -2.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -4.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 -0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7345 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7454 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8804 -2.6955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9131 -0.0218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.1917 0.0000 Na 0 3 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 12 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 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 21 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 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 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 2 0 0 0 0 27 29 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 M END > 37754 > 14899 > 34899 > 15_KIERBL_v1a > C19H11Cl4N2NaO5S > 544.1678 > defined organic > salt Na > tested chemical > Sulcofuron-sodium > Sodium-5-chloro-2-(4-chloro-2-(((3,4-dichlorophenyl)-carbamoyl)amino)phenoxy) benzenesulfonate > 3567-25-7 > parent [24019-05-4] > single chemical compound > sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzenesulfonate > [O-]S(C1=CC(Cl)=CC=C1OC2=C(NC(NC3=CC(Cl)=C(Cl)C=C3)=O)C=C(Cl)C=C2)(=O)=O.[Na+] > OS(C1=CC(Cl)=CC=C1OC2=C(NC(NC3=CC(Cl)=C(Cl)C=C3)=O)C=C(Cl)C=C2)(=O)=O > InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1 > NMGNJWORLGLLHQ-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inactive > 0 > 30-200 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 4.6024 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -3.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0645 -3.9908 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2151 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3657 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0645 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -5.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 37755 > 2525 > 22525 > 16_KIERBL_v1a > C15H22O3 > 250.3334 > defined organic > parent > tested chemical > 2-Ethylhexyl 4-hydroxybenzoate > 2-Ethylhexyl-4-hydroxybenzoate > 5153-25-3 > single chemical compound > 2-ethylhexyl 4-hydroxybenzoate > C(C1C=CC(=CC=1)O)(OCC(CC)CCCC)=O > C(C1C=CC(=CC=1)O)(OCC(CC)CCCC)=O > InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3 > VTIMKVIDORQQFA-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 31 > 119 > active > 17 > 20 > 10-250 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 24 27 0 0 0 0 0 0 0 0999 V2000 14.9592 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8074 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8074 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6555 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5036 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3518 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 -2.6627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -1.9896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -4.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -4.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -2.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5036 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6555 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 24 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 23 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 21 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 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 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 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 37756 > 5429 > 25429 > 17_KIERBL_v1a > C20H14O2S2 > 350.454 > defined organic > parent > tested chemical > 6-Hydroxy-2-naphthyl disulfide > 6,6’-Dithiodi-(2-naphthol) > 6088-51-3 > single chemical compound > 6,6'-dithiodi(2-naphthol) > Oc4ccc3cc(SSc2ccc1cc(O)ccc1c2)ccc3c4 > Oc4ccc3cc(SSc2ccc1cc(O)ccc1c2)ccc3c4 > InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H > AHXGXXJEEHFHDK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 81 > 80.6 > active > 20 > 9.6 > 10-100 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 19 20 0 0 0 0 0 0 0 0999 V2000 3.4771 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 -0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -3.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 -4.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -4.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -3.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -5.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -4.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -4.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 37757 > 17715 > 37715 > 18_KIERBL_v1a > C16H16O3 > 256.2964 > defined organic > parent > tested chemical > 2,2-Dimethoxy-1,2-diphenylethanone > 2,2-Dimethoxy-1,2-diphenylethanone > 24650-42-8 > single chemical compound > 2,2-dimethoxy-1,2-diphenylethanone > O=C(C(OC)(C2=CC=CC=C2)OC)C1=CC=CC=C1 > O=C(C(OC)(C2=CC=CC=C2)OC)C1=CC=CC=C1 > InChI=1S/C16H16O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3 > KWVGIHKZDCUPEU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > 136 > active > 16 > 20 > 10-100 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 23 25 0 0 0 0 0 0 0 0999 V2000 2.6074 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 -1.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -3.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -3.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -6.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -7.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -6.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -5.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 -5.7585 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 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 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 14 22 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 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 37758 > 17712 > 37712 > 19_KIERBL_v1a > C20H18O3 > 306.3551 > defined organic > parent > tested chemical > 4,4’,4"-Ethane-1,1,1-triyltriphenol > 4,4’,4"-Ethane-1,1,1-triyltriphenol > 27955-94-8 > single chemical compound > 4,4',4''-ethane-1,1,1-triyltriphenol > OC1=CC=C(C(C3=CC=C(C=C3)O)(C)C2=CC=C(C=C2)O)C=C1 > OC1=CC=C(C(C3=CC=C(C=C3)O)(C)C2=CC=C(C=C2)O)C=C1 > InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3 > BRPSWMCDEYMRPE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 16 > 18.3 > active > 30 > 2.8 > 20-70 > Partial > Group B: Partial competitive binding curves; displaced 50-74% 3H radiolabeled E2 (17beta-estradiol) $$$$ 21 22 0 0 0 0 0 0 0 0999 V2000 2.3028 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -6.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3268 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.3268 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -4.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 -4.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 -3.0196 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 -6.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 -7.6253 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -6.4738 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 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 6 7 1 0 0 0 0 6 8 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 10 12 2 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 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > 37759 > 6081 > 26081 > 20_KIERBL_v1a > C15H12Br4O2 > 543.8706 > defined organic > parent > tested chemical > 3,3’,5,5’-Tetrabromobisphenol A > 4,4’-Propane-2,2-diylbis(2,6-dibromophenol) > 79-94-7 > single chemical compound > 4,4'-propane-2,2-diylbis(2,6-dibromophenol) > C(C)(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2 > C(C)(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2 > InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 > VEORPZCZECFIRK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 1.8168 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -3.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -3.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -6.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -4.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 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 8 9 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 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 > 37760 > 5017 > 25017 > 21_KIERBL_v1a > C18H22O2 > 270.3661 > defined organic > parent > tested chemical > Dicumyl peroxide > 1,1’-(Dioxydipropane-2,2-diyl)dibenzene > 80-43-3 > single chemical compound > 1,1'-(dioxydipropane-2,2-diyl)dibenzene > O(OC(c(cccc1)c1)(C)C)C(c(cccc2)c2)(C)C > O(OC(c(cccc1)c1)(C)C)C(c(cccc2)c2)(C)C > InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3 > XMNIXWIUMCBBBL-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 20 21 0 0 0 0 0 0 0 0999 V2000 2.3066 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -1.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -5.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -3.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -5.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -5.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -1.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2058 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 -2.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3436 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5541 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 7 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 37761 > 17745 > 37745 > 22_KIERBL_v1a > C17H18O3 > 270.323 > defined organic > parent > tested chemical > 4-tert-butylphenyl salicylate > 4-Tert-butylphenyl salicylate > 87-18-3 > single chemical compound > 4-tert-butylphenyl salicylate > O=C(OC1=CC=C(C(C)(C)C)C=C1)C(C=CC=C2)=C2O > O=C(OC1=CC=C(C(C)(C)C)C=C1)C(C=CC=C2)=C2O > InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3 > DBOSBRHMHBENLP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 1.3257 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -4.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -6.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 37762 > 6602 > 26602 > 23_KIERBL_v1a > C14H22O > 206.3239 > defined organic > parent > tested chemical > 2,4-Di-tert-butylphenol > 2,4-Di-tert-butylphenol > 96-76-4 > single chemical compound > 2,4-di-tert-butylphenol > OC1=C(C(C)(C)C)C=C(C(C)(C)C)C=C1 > OC1=C(C(C)(C)C)C=C(C(C)(C)C)C=C1 > InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 > ICKWICRCANNIBI-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 21 20 0 0 0 0 0 0 0 0999 V2000 11.2936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9636 -1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2936 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9636 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2936 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9636 -5.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2936 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9657 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3077 -8.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -8.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -6.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -5.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -5.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -1.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -2.3090 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 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 M END > 37763 > 843 > 20843 > 24_KIERBL_v1a > C19H34O2 > 294.4721 > defined organic > parent > tested chemical > Methyl-(9Z,12Z)-octadeca-9,12-dienoate > Methyl-(9Z,12Z)-octadeca-9,12-dienoate > 112-63-0 > stereochem > single chemical compound > methyl (9Z,12Z)-octadeca-9,12-dienoate > CCCCC/C=C\C/C=C\CCCCCCCC(OC)=O > CCCCC/C=C\C/C=C\CCCCCCCC(OC)=O > InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- > WTTJVINHCBCLGX-NQLNTKRDSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 2.6596 -4.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -5.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -3.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -5.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -8.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -8.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 7 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > 37764 > 17739 > 37739 > 25_KIERBL_v1a > C12H11NO > 185.2218 > defined organic > parent > tested chemical > 4-Anilinophenol > 4-Anilinophenol > 122-37-2 > single chemical compound > 4-anilinophenol > OC2=CC=C(C=C2)NC1=CC=CC=C1 > OC2=CC=C(C=C2)NC1=CC=CC=C1 > InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H > JTTMYKSFKOOQLP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 2.3040 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 2 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 37765 > 7061 > 27061 > 26_KIERBL_v1a > C10H8O > 144.1699 > defined organic > parent > tested chemical > 2-Naphthalenol > 2-Naphthol > 135-19-3 > single chemical compound > 2-naphthol > Oc1ccc2ccccc2c1 > Oc1ccc2ccccc2c1 > InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H > JWAZRIHNYRIHIV-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 27 31 0 0 0 0 0 0 0 0999 V2000 6.5532 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3228 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 -0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -3.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -2.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -3.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -3.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -6.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -6.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 -5.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -5.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -7.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -7.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -4.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -4.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 -7.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -7.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -5.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 -5.7835 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 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 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 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 22 27 2 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 37766 > 17731 > 37731 > 27_KIERBL_v1a > C25H18O2 > 350.4092 > defined organic > parent > tested chemical > 4,4’-(9H-fluorene-9,9-diyl)diphenol > 4,4’-(9H-fluorene-9,9-diyl)-diphenol > 3236-71-3 > single chemical compound > 4,4'-(9H-fluorene-9,9-diyl)diphenol > OC1=CC=C(C3(C5=C(C=CC=C5)C4=C3C=CC=C4)C2=CC=C(C=C2)O)C=C1 > OC1=CC=C(C3(C5=C(C=CC=C5)C4=C3C=CC=C4)C2=CC=C(C=C2)O)C=C1 > InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H > YWFPGFJLYRKYJZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inconclusive > 5 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Binding assays are inconclusive due to solubility limitations that prevented Ki experiment $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.6122 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 -3.9849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 M END > 37767 > 12498 > 32498 > 28_KIERBL_v1a > C12H7Cl3O2 > 289.5418 > defined organic > parent > tested chemical > Triclosan > 5-Chloro-2-(2,4-dichlorophenoxy)phenol > 3380-34-5 > single chemical compound > 5-chloro-2-(2,4-dichlorophenoxy)phenol > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O > InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H > XEFQLINVKFYRCS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inactive > 0 > 50-200 > Limited > Group C: Limited competitive binding curves; displaced 21-49% 3H radiolabeled E2 (17beta-estradiol) > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 7.7569 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 -5.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -5.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -6.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -5.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 -6.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -3.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 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 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 23 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 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 23 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 37768 > 6490 > 26490 > 29_KIERBL_v1a > C23H32O2 > 340.499 > defined organic > parent > tested chemical > 4,4’-Propane-2,2-diylbis(2-tert-butylphenol) > 4,4’-Propane-2,2-diylbis(2-tert-butylphenol) > 79-96-9 > single chemical compound > 4,4'-propane-2,2-diylbis(2-tert-butylphenol) > OC1=C(C(C)(C)C)C=C(C(C)(C)C2=CC(C(C)(C)C)=C(C=C2)O)C=C1 > OC1=C(C(C)(C)C)C=C(C(C)(C)C2=CC(C(C)(C)C)=C(C=C2)O)C=C1 > InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3 > ZDRSNHRWLQQICP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 4.6051 -1.3263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0589 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2102 -3.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -3.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 M END > 37769 > 17747 > 37747 > 30_KIERBL_v1a > C12H10O4S > 250.2704 > defined organic > parent > tested chemical > 4,4’-Thiodibenzene-1,3-diol > 4,4’-Thiodibenzene-1,3-diol > 97-29-0 > single chemical compound > 4,4'-thiodibenzene-1,3-diol > OC2=C(C=CC(O)=C2)SC1=C(O)C=C(O)C=C1 > OC2=C(C=CC(O)=C2)SC1=C(O)C=C(O)C=C1 > InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H > WEMYXYMZQRSPIA-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 3.4509 -3.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -5.3160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -5.3160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -3.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -3.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2157 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -7.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -9.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -3.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 37770 > 17754 > 37754 > 31_KIERBL_v1a > C12H15N3O3 > 249.2658 > defined organic > parent > tested chemical > 2,4,6-Tris(allyloxy)-1,3,5-triazine > 2,4,6-Tris(allyloxy)-1,3,5-triazine > 101-37-1 > single chemical compound > 2,4,6-tris(allyloxy)-1,3,5-triazine > C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1 > C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1 > InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2 > BJELTSYBAHKXRW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 1.1556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0767 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2324 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5436 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6993 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 37771 > 17757 > 37757 > 32_KIERBL_v1a > C11H20O > 168.2759 > defined organic > parent > tested chemical > Undec-10-enal > Undec-10-enal > 112-45-8 > single chemical compound > undec-10-enal > O=CCCCCCCCCC=C > O=CCCCCCCCCC=C > InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 > OFHHDSQXFXLTKC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 1.9965 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9807 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 37772 > 1957 > 21957 > 33_KIERBL_v1a > C13H10O3 > 214.2167 > defined organic > parent > tested chemical > Phenyl salicylate > Phenyl salicylate > 118-55-8 > single chemical compound > phenyl 2-hydroxybenzoate > C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2 > C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2 > InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H > ZQBAKBUEJOMQEX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 5.7569 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -1.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0597 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0597 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0597 -3.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 37773 > 4598 > 24598 > 34_KIERBL_v1a > C14H12O3 > 228.2433 > defined organic > parent > tested chemical > Benzyl salicylate > Benzyl salicylate > 118-58-1 > single chemical compound > benzyl salicylate > O=C(OCc1ccccc1)c2ccccc2O > O=C(OCc1ccccc1)c2ccccc2O > InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 > ZCTQGTTXIYCGGC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 1.9953 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6510 -3.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -2.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 37774 > 6285 > 26285 > 35_KIERBL_v1a > C9H10O3 > 166.1739 > defined organic > parent > tested chemical > Veratraldehyde > 3,4-Dimethoxybenzaldehyde > 120-14-9 > single chemical compound > 3,4-dimethoxybenzaldehyde > O(C)c1cc(C=O)ccc1OC > O(C)c1cc(C=O)ccc1OC > InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 > WJUFSDZVCOTFON-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 4.6019 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0594 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 37775 > 17741 > 37741 > 36_KIERBL_v1a > C14H12O > 196.2445 > defined organic > parent > tested chemical > 4-Methylbenzophenone > (4-Methyphenyl)(phenyl)methanone > 134-84-9 > single chemical compound > (4-methylphenyl)(phenyl)methanone > O=C(C2=CC=CC=C2)C1=CC=C(C)C=C1 > O=C(C2=CC=CC=C2)C1=CC=C(C)C=C1 > InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 > WXPWZZHELZEVPO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 24 26 0 0 0 0 0 0 0 0999 V2000 4.6387 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -4.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -6.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7584 -2.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -6.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 -1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -8.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -10.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -10.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 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 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 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > 37776 > 17752 > 37752 > 37_KIERBL_v1a > C20H14O4 > 318.3228 > defined organic > parent > tested chemical > Diphenyl isophthalate > Diphenyl isophthalate > 744-45-6 > single chemical compound > diphenyl isophthalate > O=C(OC2=CC=CC=C2)C1=CC(C(OC3=CC=CC=C3)=O)=CC=C1 > O=C(OC2=CC=CC=C2)C1=CC(C(OC3=CC=CC=C3)=O)=CC=C1 > InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H > FHESUNXRPBHDQM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 2.4819 -0.4864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -1.1516 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -2.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -3.1470 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -2.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -1.1516 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 37777 > 17748 > 37748 > 38_KIERBL_v1a > C6H21N3Si3 > 219.5075 > organometallic > tested chemical > 2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinane > 2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinane > 1009-93-4 > single chemical compound > 2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-triazatrisilinane > C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1 > C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1 > InChI=1S/C6H21N3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h7-9H,1-6H3 > WGGNJZRNHUJNEM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -1.9930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3042 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -3.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -5.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -5.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > 37778 > 17756 > 37756 > 39_KIERBL_v1a > C9H12O > 136.191 > defined organic > parent > tested chemical > 2-Phenylpropan-1-ol > 2-Phenylpropan-1-ol > 1123-85-9 > single chemical compound > 2-phenylpropan-1-ol > OCC(C1=CC=CC=C1)C > OCC(C1=CC=CC=C1)C > InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 > RNDNSYIPLPAXAZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6417 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -1.1529 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 M END > 37779 > 9218 > 29218 > 40_KIERBL_v1a > C8H9Br > 185.0611 > defined organic > parent > tested chemical > 1-Bromo-4-ethylbenzene > 1-Bromo-4-ethylbenzene > 1585-07-5 > single chemical compound > 1-bromo-4-ethylbenzene > BrC1=CC=C(CC)C=C1 > BrC1=CC=C(CC)C=C1 > InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3 > URFPRAHGGBYNPW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 18 17 0 0 0 0 0 0 0 0999 V2000 7.9731 -2.3107 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9864 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1285 -2.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2838 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4392 -2.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3211 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 -4.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -5.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 37780 > 9246 > 29246 > 41_KIERBL_v1a > C14H32O3Si > 276.4876 > organometallic > tested chemical > Triethoxyoctylsilane > Triethoxy-(octyl)-silane > 2943-75-1 > single chemical compound > triethoxy(octyl)silane > CCO[Si](OCC)(OCC)CCCCCCCC > InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3 > MSRJTTSHWYDFIU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 3.4565 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -4.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -3.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -2.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 -1.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > 37781 > 17749 > 37749 > 42_KIERBL_v1a > C13H10ClNO2 > 247.677 > defined organic > parent > tested chemical > 5-Chlorosalicylanilide > 5-Chloro-2-hydroxy-N-phenylbenzamide > 4638-48-6 > single chemical compound > 5-chloro-2-hydroxy-N-phenylbenzamide > O=C(NC2=CC=CC=C2)C(C=C(Cl)C=C1)=C1O > O=C(NC2=CC=CC=C2)C(C=C(Cl)C=C1)=C1O > InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17) > KGYNGVVNFRUOOZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 38 37 0 0 0 0 0 0 0 0999 V2000 14.9537 -2.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1313 -1.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8245 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8568 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9376 -3.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7922 -3.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6469 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5016 -3.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -3.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 -3.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -3.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -3.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 -3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -3.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5016 -5.2104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5339 -2.5326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 -1.9519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3563 -4.6297 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -5.1136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -2.5810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 -1.9035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0818 -4.5329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -5.1620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -2.5326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -1.8551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -4.4845 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -5.1136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -2.2745 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -1.8067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -4.4361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -5.0652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -4.3877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7102 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -1.6293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -2.3713 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 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 37782 > 17743 > 37743 > 43_KIERBL_v1a > C15H7F21O2 > 618.1813 > defined organic > parent > tested chemical > 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12, 12,12- Henicosafluorododecyl acrylate > 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12, 12,12- Henicosafluorododecyl acrylate > 17741-60-5 > single chemical compound > 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl acrylate > O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C > O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C > InChI=1S/C15H7F21O2/c1-2-5(37)38-4-3-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h2H,1,3-4H2 > FIAHOPQKBBASOY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 19 18 0 0 0 0 0 0 0 0999 V2000 1.1604 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -2.0091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3035 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3919 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5523 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6954 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8558 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0163 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1594 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3198 -2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 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 0.0000 -2.6672 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 17 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 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 M END > 37783 > 17734 > 37734 > 44_KIERBL_v1a > C16H31BrO2 > 335.3201 > defined organic > parent > tested chemical > 2-Bromohexadecanoic acid > 2-Bromohexadecanoic acid > 18263-25-7 > single chemical compound > 2-bromohexadecanoic acid > O=C(O)C(Br)CCCCCCCCCCCCCC > O=C(O)C(Br)CCCCCCCCCCCCCC > InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) > DPRAYRYQQAXQPE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -5.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 -5.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 37784 > 17730 > 37730 > 45_KIERBL_v1a > C11H8O4 > 204.1788 > defined organic > parent > tested chemical > 1,4-Dihydroxy-2-naphthoic acid > 1,4-Dihydroxy-2-naphthoic acid > 31519-22-9 > single chemical compound > 1,4-dihydroxy-2-naphthoic acid > OC(C2=C(O)C1=CC=CC=C1C(O)=C2)=O > OC(C2=C(O)C1=CC=CC=C1C(O)=C2)=O > InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15) > VOJUXHHACRXLTD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 2.6539 -4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -5.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 -2.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -2.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9716 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9770 -1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 37785 > 17750 > 37750 > 46_KIERBL_v1a > C13H16O3 > 220.2643 > defined organic > parent > tested chemical > (3Z)-Hex-3-en-1-yl salicylate > (3Z)-Hex-3-en-1-yl salicylate > 65405-77-8 > single chemical compound > (3Z)-hex-3-en-1-yl salicylate > O=C(OCC/C=C\CC)c1ccccc1O > O=C(OCC/C=C\CC)c1ccccc1O > InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3- > IEPWIPZLLIOZLU-ARJAWSKDSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > Incomplete > Group D: Displaced 20% or less 3H radiolabeled E2 (17beta-estradiol) up to 100uM > Chemical designated as a non-binder since <20% inhibition of ER binding at 100 uM in RUC ER competitive binding assay $$$$ 23 21 0 0 0 0 0 0 0 0999 V2000 2.3072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8995 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2067 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3712 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6784 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9856 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1281 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3586 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5232 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6658 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8304 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9729 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -0.6592 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -2.3291 0.0000 Cl 0 5 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 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 37786 > 6902 > 26902 > 47_KIERBL_v1a > C21H46ClN > 348.0496 > defined organic > salt Cl > tested chemical > N,N,N-Trimethyloctadecan-1-aminium chloride > N,N,N-Trimethyloctadecan-1-aminium chloride > 112-03-8 > ammonium; parent [15461-40-2] > single chemical compound > N,N,N-trimethyloctadecan-1-aminium chloride > CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] > CCCCCCCCCCCCCCCCCC[N+](C)(C)C > InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 > VBIIFPGSPJYLRR-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inactive > 0 > 10-100 > Irregular > Group E: Irregular competitive binding curves > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2199 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 37787 > 1643 > 21643 > 48_KIERBL_v1a > C8H16O > 128.212 > defined organic > parent > tested chemical > Octanal > Octanal > 124-13-0 > single chemical compound > octanal > CCCCCCCC=O > CCCCCCCC=O > InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 > NUJGJRNETVAIRJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inactive > 0 > > Irregular > Group E: Irregular competitive binding curves > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 22 22 0 0 0 0 0 0 0 0999 V2000 12.6816 -6.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5276 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3736 -6.6579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2196 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0655 -6.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -6.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -6.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -6.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3736 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5276 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5276 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3736 -5.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2196 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2196 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3736 -1.3316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7052 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3736 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 16 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 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 M END > 37788 > 7923 > 27923 > 49_KIERBL_v1a > C18H30O3S > 326.494 > defined organic > parent > representative component in mixture > 4-Dodecylbenzenesulfonic acid > 4-Dodecylbenzenesulfonic acid > 27176-87-0 > mixture of benzenesulfonic acids; benzene sulfonated at C4 and dodecyl chain attached at any position except terminal carbons; structure shown attached at C3 > mixture or formulation > 4-(1-ethyldecyl)benzenesulfonic acid > O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)(O)=O > O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)(O)=O > InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21) > QJRVOJKLQNSNDB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 10000 > inactive > 0 > > Irregular > Group E: Irregular competitive binding curves > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 32 30 0 0 0 0 0 0 0 0999 V2000 20.6810 -5.9695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 21.8299 -5.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8299 -3.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9789 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9789 -1.9982 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 22.9789 -0.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8299 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6551 -1.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0057 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3027 -1.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0316 -4.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3554 -7.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5321 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3831 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2342 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0852 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9363 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7873 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6384 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3405 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1916 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3849 -8.8419 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 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 5 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 37789 > 15542 > 35542 > 50_KIERBL_v1a > C26H58ClNO3Si > 496.2821 > organometallic > tested chemical > N,N-Dimethyl-N-(3-(trimethoxysilyl)propyl) octadecan-1-aminium chloride > N,N-Dimethyl-N-(3-(trimethoxysilyl)propyl) octadecan-1-aminium chloride > 27668-52-6 > single chemical compound > N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride > C[N+](CCCCCCCCCCCCCCCCCC)(C)CCC[Si](OC)(OC)OC.[Cl-] > InChI=1S/C26H58NO3Si.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(2,3)25-23-26-31(28-4,29-5)30-6;/h7-26H2,1-6H3;1H/q+1;/p-1 > WSFMFXQNYPNYGG-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > 1.1 > inactive > 0 > 0.5-10 > Irregular > Group E: Irregular competitive binding curves > Chemical is a non-binder as confirmed by nonlinear Lineweaver-Burk double reciprocal slope replot $$$$ 27 26 0 0 0 0 0 0 0 0999 V2000 7.1346 -3.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -4.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -5.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -6.6016 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -5.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -4.6074 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -5.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -5.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -3.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -2.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -7.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -8.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 -7.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 -8.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -6.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -7.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -7.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -6.6016 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 5 20 1 0 0 0 0 5 24 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 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 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 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 39200 > 166 > 20166 > 51_KIERBL_v1a > C24H54OSn2 > 596.105 > organometallic > tested chemical > Bis(tributyltin)oxide > Distannoxane, hexabutyl- > 56-35-9 > single chemical compound > hexabutyldistannoxane > CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC > InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;; > APQHKWPGGHMYKJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 18 18 0 0 0 0 0 0 0 0999 V2000 5.5046 -3.3251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -2.6545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -1.5089 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3539 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8051 -1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -3.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6527 -3.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3140 -2.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 39201 > 1100 > 21100 > 52_KIERBL_v1a > C10H14NO5PS > 291.2606 > defined organic > parent > tested chemical > Parathion > Diethyl O-p-nitrophenyl phosphorothioate > 56-38-2 > single chemical compound > O,O-diethyl O-(4-nitrophenyl) thiophosphate > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC > S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC > InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 > LCCNCVORNKJIRZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.1483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 39202 > 6343 > 26343 > 53_KIERBL_v1a > C2H6OS > 78.1334 > defined organic > parent > tested chemical > 2-Mercaptoethanol > Ethanol, 2-mercapto- > 60-24-2 > single chemical compound > 2-mercaptoethanol > OCCS > OCCS > InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 > DGVVWUTYPXICAM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 39203 > 76 > 20076 > 54_KIERBL_v1a > C2H4N4 > 84.08 > defined organic > parent > tested chemical > Amitrole > 1H-1,2,4-Triazol-3-amine > 61-82-5 > tautomers > single chemical compound > 1H-1,2,4-triazol-3-amine > C1(N=CNN=1)N > C1(N=CNN=1)N > InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) > KLSJWNVTNUYHDU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 9.2089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 -1.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 39204 > 1116 > 21116 > 55_KIERBL_v1a > C10H13NO2 > 179.2157 > defined organic > parent > tested chemical > Phenacetin > Acetamide, N-(4-ethoxyphenyl)- > 62-44-2 > single chemical compound > N-[4-(ethyloxy)phenyl]acetamide > CC(=O)NC1=CC=C(C=C1)OCC > CC(=O)NC1=CC=C(C=C1)OCC > InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) > CPJSUEIXXCENMM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 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 > 39205 > 4882 > 24882 > 56_KIERBL_v1a > C15H23NO4 > 281.3474 > defined organic > parent > tested chemical > Cycloheximide > Cycloheximide > 66-81-9 > stereochem > single chemical compound > 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=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 > YPHMISFOHDHNIV-FSZOTQKASA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 3.9913 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -2.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.3304 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -2.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -1.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 M END > 39206 > 9105 > 29105 > 57_KIERBL_v1a > C7H9NO2S > 171.2169 > defined organic > parent > tested chemical > 4-Toluenesulfonamide > Benzenesulfonamide, 4-methyl- > 70-55-3 > single chemical compound > 4-methylbenzenesulfonamide > O=S(C1=CC=C(C)C=C1)(N)=O > O=S(C1=CC=C(C)C=C1)(N)=O > InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) > LMYRWZFENFIFIT-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 39207 > 5682 > 25682 > 58_KIERBL_v1a > C3H9N > 59.1103 > defined organic > parent > tested chemical > Isopropylamine > 2-Propanamine > 75-31-0 > single chemical compound > propan-2-amine > C(C)(C)N > C(C)(C)N > InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 > JJWLVOIRVHMVIS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > 39208 > 437 > 20437 > 59_KIERBL_v1a > C2H4Cl2 > 98.9592 > defined organic > parent > tested chemical > 1,1-Dichloroethane > Ethane, 1,1-dichloro- > 75-34-3 > single chemical compound > 1,1-dichloroethane > CC(Cl)Cl > CC(Cl)Cl > InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 > SCYULBFZEHDVBN-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 0.9738 -1.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -5.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -3.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -4.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -3.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 39209 > 332 > 20332 > 60_KIERBL_v1a > C6H8O7 > 192.1235 > defined organic > parent > tested chemical > Citric acid > 1,2,3-Propanetricarboxylic acid, 2-hydroxy- > 77-92-9 > single chemical compound > 2-hydroxypropane-1,2,3-tricarboxylic acid > OC(CC(=O)O)(CC(=O)O)C(=O)O > OC(CC(=O)O)(CC(=O)O)C(=O)O > InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) > KRKNYBCHXYNGOX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.6330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -3.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > 39210 > 6448 > 26448 > 61_KIERBL_v1a > C6H14O3 > 134.1736 > defined organic > parent > tested chemical > 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol > 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)- > 77-99-6 > single chemical compound > 2-ethyl-2-(hydroxymethyl)propane-1,3-diol > OCC(CC)(CO)CO > OCC(CC)(CO)CO > InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3 > ZJCCRDAZUWHFQH-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 M END > 39211 > 1547 > 21547 > 62_KIERBL_v1a > C3H5ClO > 92.5242 > defined organic > parent > tested chemical > 1-chloropropan-2-one > 2-Propanone, 1-chloro- > 78-95-5 > single chemical compound > 1-chloroacetone > CC(CCl)=O > CC(CCl)=O > InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 > BULLHNJGPPOUOX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.3307 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -3.4563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 39212 > 1318 > 21318 > 63_KIERBL_v1a > C2H2Cl4 > 167.8493 > defined organic > parent > tested chemical > 1,1,2,2-Tetrachloroethane > Ethane, 1,1,2,2-tetrachloro- > 79-34-5 > single chemical compound > 1,1,2,2-tetrachloroethane > ClC(C(Cl)Cl)Cl > ClC(C(Cl)Cl)Cl > InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H > QPFMBZIOSGYJDE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 3.5728 -3.4081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -4.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -4.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 39213 > 18681 > 38681 > 64_KIERBL_v1a > C7H4O4S > 184.1693 > defined organic > parent > tested chemical > 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide > 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide > 81-08-3 > single chemical compound > 3H-2,1-benzoxathiol-3-one 1,1-dioxide > O=C(C2=C1C=CC=C2)OS1(=O)=O > O=C(C2=C1C=CC=C2)OS1(=O)=O > InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H > NCYNKWQXFADUOZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 4.6071 -6.6527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -5.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -7.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -7.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -5.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2142 -6.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -4.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.6634 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 1.1518 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -3.9898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -5.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 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 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 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M END > 39214 > 4926 > 24926 > 65_KIERBL_v1a > C14H14N2O6S2 > 370.4008 > defined organic > parent > representative isomer in mixture > 4,4’-Diamino-2,2’-stilbenedisulfonic acid > Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-amino > 81-11-8 > mixture of Z,E isomers; structure shown E; stereochem > mixture or formulation > 2,2'-(E)-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) > O=S(O)(C1=CC(N)=CC=C1/C=C/C2=CC=C(C=C2S(=O)(O)=O)N)=O > O=S(O)(C1=CC(N)=CC=C1/C=C/C2=CC=C(C=C2S(=O)(O)=O)N)=O > InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+ > REJHVSOVQBJEBF-OWOJBTEDSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 0.6657 -2.3043 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9971 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 39215 > 5134 > 25134 > 66_KIERBL_v1a > C8H9NO2 > 151.1626 > defined organic > parent > tested chemical > 1,3-Dimethyl-2-nitrobenzene > Benzene, 1,3-dimethyl-2-nitro- > 81-20-9 > single chemical compound > 1,3-dimethyl-2-nitrobenzene > [N+](=O)([O-])c1c(C)cccc1C > [N+](=O)([O-])c1c(C)cccc1C > InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3 > HDFQKJQEWGVKCQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 16 0 0 0 0 0 0 0 0999 V2000 1.5063 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3920 -0.6523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3920 -1.9569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2594 -2.6093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1327 -1.9569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1327 -0.6523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -1.3046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6314 -0.2491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9301 -0.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39216 > 452 > 20452 > 67_KIERBL_v1a > C10H12O2 > 164.2011 > defined organic > parent > tested chemical > Dicyclopentadiene dioxide > 2,4-Methano-2H-indeno[1,2-b:5,6-b']bisoxirene, octahydro > 81-21-0 > single chemical compound > octahydro-1aH-2,4-methanoindeno[1,2-b:5,6-b']bisoxirene > C13CC(C4C3O4)C2C1C5C(O5)C2 > C13CC(C4C3O4)C2C1C5C(O5)C2 > InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2 > BQQUFAMSJAKLNB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 1.9924 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -4.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -2.3035 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > 39217 > 1105 > 21105 > 68_KIERBL_v1a > C6Cl5NO2 > 295.3347 > defined organic > parent > tested chemical > Pentachloronitrobenzene > Benzene, pentachloronitro- > 82-68-8 > single chemical compound > 1,2,3,4,5-pentachloro-6-nitrobenzene > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-] > InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 > LKPLKUMXSAEKID-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 1.1372 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -1.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 11 1 0 0 0 0 5 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 39218 > 18686 > 38686 > 69_KIERBL_v1a > C8H8O3 > 152.1473 > defined organic > parent > tested chemical > Benzoic acid, 2-hydroxy-3-methyl- > Benzoic acid, 2-hydroxy-3-methyl- > 83-40-9 > single chemical compound > 2-hydroxy-3-methylbenzoic acid > O=C(O)C1=CC=CC(C)=C1O > O=C(O)C1=CC=CC(C)=C1O > InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) > WHSXTWFYRGOBGO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 6.6518 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -4.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -6.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -6.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 39219 > 1780 > 21780 > 70_KIERBL_v1a > C12H14O4 > 222.2372 > defined organic > parent > tested chemical > Diethyl phthalate > 1,2-Benzenedicarboxylic acid, diethyl ester > 84-66-2 > single chemical compound > diethyl phthalate > CCOC(=O)C1=CC=CC=C1C(=O)OCC > CCOC(=O)C1=CC=CC=C1C(=O)OCC > InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 > FLKPEMZONWLCSK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 24 24 0 0 0 0 0 0 0 0999 V2000 5.9936 -8.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -9.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -10.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -10.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -9.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -9.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -8.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -8.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 -9.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 -8.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9751 -8.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 -9.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9751 -10.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 -6.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 -5.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -6.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 -10.3690 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 10 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 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 24 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 39220 > 5068 > 25068 > 71_KIERBL_v1a > C20H30O4 > 334.4498 > defined organic > parent > tested chemical > Dihexyl phthalate > 1,2-Benzenedicarboxylic acid, dihexyl ester > 84-75-3 > single chemical compound > Dihexyl phthalate > O=C(OCCCCCC)c(c(ccc1)C(=O)OCCCCCC)c1 > O=C(OCCCCCC)c(c(ccc1)C(=O)OCCCCCC)c1 > InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 > KCXZNSGUUQJJTR-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 2.3008 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -0.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 39221 > 1030 > 21030 > 72_KIERBL_v1a > C12H10N2O > 198.2206 > defined organic > parent > tested chemical > N-Nitrosodiphenylamine > Benzenamine, N-nitroso-N-phenyl- > 86-30-6 > single chemical compound > N-nitroso-N-phenylaniline > O=NN(C1=CC=CC=C1)C2=CC=CC=C2 > O=NN(C1=CC=CC=C1)C2=CC=CC=C2 > InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H > UBUCNCOMADRQHX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 3.4646 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -3.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > 39222 > 18690 > 38690 > 73_KIERBL_v1a > C7H5BrO2 > 201.0174 > defined organic > parent > tested chemical > Benzoic acid, 2-bromo- > Benzoic acid, 2-bromo- > 88-65-3 > single chemical compound > 2-bromobenzoic acid > O=C(O)C1=C(Br)C=CC=C1 > O=C(O)C1=C(Br)C=CC=C1 > InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) > XRXMNWGCKISMOH-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 3.4513 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -3.3395 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -3.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -3.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -5.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -1.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 M END > 39223 > 18691 > 38691 > 74_KIERBL_v1a > C8H4Cl2O2 > 203.0222 > defined organic > parent > tested chemical > 1,2-Benzenedicarbonyl dichloride > 1,2-Benzenedicarbonyl dichloride > 88-95-9 > single chemical compound > benzene-1,2-dicarbonyl dichloride > ClC(C1=CC=CC=C1C(Cl)=O)=O > ClC(C1=CC=CC=C1C(Cl)=O)=O > InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H > FYXKZNLBZKRYSS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9835 -3.4525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9835 -1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 39224 > 5135 > 25135 > 75_KIERBL_v1a > C8H9NO2 > 151.1626 > defined organic > parent > tested chemical > 1,3-Dimethyl-4-nitrobenzene > Benzene, 2,4-dimethyl-1-nitro- > 89-87-2 > single chemical compound > 2,4-dimethyl-1-nitrobenzene > CC1=CC(=C(C=C1)[N+]([O-])=O)C > CC1=CC(=C(C=C1)[N+]([O-])=O)C > InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3 > BBUPBICWUURTNP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 16 17 0 0 0 0 0 0 0 0999 V2000 6.9073 -4.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 -3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 -0.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -3.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5193 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39225 > 582 > 20582 > 76_KIERBL_v1a > C14H19NO > 217.3068 > defined organic > parent > tested chemical > Ethoxyquin > Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl- > 91-53-2 > single chemical compound > 6-(ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinoline > CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C > CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C > InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 > DECIPOUIJURFOJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 12 0 0 0 0 0 0 0 0999 V2000 4.3521 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 -3.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > 39226 > 18694 > 38694 > 77_KIERBL_v1a > C8H5NO2 > 147.1308 > defined organic > parent > tested chemical > Isatin > 1H-Indole-2,3-dione > 91-56-5 > single chemical compound > 1H-indole-2,3-dione > O=C1NC2=C(C=CC=C2)C1=O > O=C1NC2=C(C=CC=C2)C1=O > InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) > JXDYKVIHCLTXOP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 1.9961 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 39227 > 161 > 20161 > 78_KIERBL_v1a > C12H10 > 154.2078 > defined organic > parent > tested chemical > Biphenyl > 1,1'-Biphenyl > 92-52-4 > single chemical compound > biphenyl > C1=C(C=CC=C1)C2=CC=CC=C2 > C1=C(C=CC=C1)C2=CC=CC=C2 > InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H > ZUOUZKKEUPVFJK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 3.4579 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -2.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39228 > 18696 > 38696 > 79_KIERBL_v1a > C9H10O2 > 150.1745 > defined organic > parent > tested chemical > Benzoic acid, ethyl ester > Benzoic acid, ethyl ester > 93-89-0 > single chemical compound > ethyl benzoate > O=C(OCC)C1=CC=CC=C1 > O=C(OCC)C1=CC=CC=C1 > InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 > MTZQAGJQAFMTAQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 3.4539 -3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -4.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3719 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -4.0451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 M END > 39229 > 4035 > 24035 > 80_KIERBL_v1a > C10H10Cl2O3 > 249.0906 > defined organic > parent > tested chemical > 4-(2,4-Dichlorophenoxy)butyric acid > Dichlorophenoxy)butyric acid > 94-82-6 > single chemical compound > 4-(2,4-dichlorophenoxy)butanoic acid > OC(CCCOC1=CC=C(Cl)C=C1Cl)=O > OC(CCCOC1=CC=C(Cl)C=C1Cl)=O > InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) > YIVXMZJTEQBPQO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 10 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -1.2323 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1578 -2.3155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2621 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -2.8770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6534 -4.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -4.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 39230 > 18698 > 38698 > 81_KIERBL_v1a > C8H12O > 124.1803 > defined organic > parent > tested chemical > Bicyclo[2.2.1]hept-5-ene-2-methanol > Bicyclo[2.2.1]hept-5-ene-2-methanol > 95-12-5 > single chemical compound > bicyclo[2.2.1]hept-5-en-2-ylmethanol > OCC1CC2C=CC1C2 > OCC1CC2C=CC1C2 > InChI=1S/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2 > LUMNWCHHXDUKFI-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 2.0018 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -4.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 M END > 39231 > 9124 > 29124 > 82_KIERBL_v1a > C10H14 > 134.2182 > defined organic > parent > tested chemical > 1,2,4,5-Tetramethylbenzene > Benzene, 1,2,4,5-tetramethyl- > 95-93-2 > single chemical compound > 1,2,4,5-tetramethylbenzene > CC1=CC(C)=C(C)C=C1C > CC1=CC(C)=C(C)C=C1C > InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 > SQNZJJAZBFDUTD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 3.3295 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -4.6083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9988 -5.7604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > 39232 > 18700 > 38700 > 83_KIERBL_v1a > C7H8N2O3 > 168.15 > defined organic > parent > tested chemical > Benzenamine, 2-methoxy-4-nitro- > Benzenamine, 2-methoxy-4-nitro- > 97-52-9 > single chemical compound > 2-methoxy-4-nitroaniline > NC1=CC=C([N+]([O-])=O)C=C1OC > NC1=CC=C([N+]([O-])=O)C=C1OC > InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 > GVBHRNIWBGTNQA-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 4.6515 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9425 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 -3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 39233 > 6612 > 26612 > 84_KIERBL_v1a > C8H16O2 > 144.2114 > defined organic > parent > tested chemical > Isobutyl isobutyrate > Propanoic acid, 2-methyl-, 2-methylpropyl ester > 97-85-8 > single chemical compound > isobutyl 2-methylpropanoate > O=C(OCC(C)C)C(C)C > O=C(OCC(C)C)C(C)C > InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 > RXGUIWHIADMCFC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 1.9997 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -4.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 39234 > 18702 > 38702 > 85_KIERBL_v1a > C13H20 > 176.2979 > defined organic > parent > tested chemical > Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl- > Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl- > 98-23-7 > single chemical compound > 5-tert-butyl-1,2,3-trimethylbenzene > CC(C)(C)C1=CC(C)=C(C)C(C)=C1 > CC(C)(C)C1=CC(C)=C(C)C(C)=C1 > InChI=1S/C13H20/c1-9-7-12(13(4,5)6)8-10(2)11(9)3/h7-8H,1-6H3 > ZQVJKYPEIPJEIP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6727 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -2.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 -2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 -2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > 39235 > 6631 > 26631 > 86_KIERBL_v1a > C7H5ClO > 140.567 > defined organic > parent > tested chemical > Benzoyl chloride > Benzoyl chloride > 98-88-4 > single chemical compound > benzoyl chloride > ClC(C1=CC=CC=C1)=O > ClC(C1=CC=CC=C1)=O > InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H > PASDCCFISLVPSO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 14 0 0 0 0 0 0 0 0999 V2000 3.4548 -2.6602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 39236 > 5018 > 25018 > 87_KIERBL_v1a > C12H23N > 181.3177 > defined organic > parent > tested chemical > Dicyclohexylamine > Cyclohexanamine, N-cyclohexyl- > 101-83-7 > single chemical compound > N-cyclohexylcyclohexanamine > N(C(CCCC1)C1)C(CCCC2)C2 > N(C(CCCC1)C1)C(CCCC2)C2 > InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2 > XBPCUCUWBYBCDP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 4.6448 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 39237 > 6711 > 26711 > 88_KIERBL_v1a > C10H14 > 134.2182 > defined organic > parent > tested chemical > 1,4-Diethylbenzene > Benzene, 1,4-diethyl- > 105-05-5 > single chemical compound > 1,4-diethylbenzene > CCC1=CC=C(CC)C=C1 > CCC1=CC=C(CC)C=C1 > InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3 > DSNHSQKRULAAEI-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 6.9045 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -3.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > 39238 > 1873 > 21873 > 89_KIERBL_v1a > C7H12O2 > 128.169 > defined organic > parent > tested chemical > Isobutyl acrylate > 2-Propenoic acid, 2-methylpropyl ester > 106-63-8 > single chemical compound > isobutyl acrylate > C=CC(=O)OCC(C)C > C=CC(=O)OCC(C)C > InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3 > CFVWNXQPGQOHRJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 39239 > 292 > 20292 > 90_KIERBL_v1a > C2H3ClO > 78.4976 > defined organic > parent > tested chemical > Chloroacetaldehyde > Acetaldehyde, chloro- > 107-20-0 > single chemical compound > chloroacetaldehyde > O=CCCl > O=CCCl > InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 > QSKPIOLLBIHNAC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > 39240 > 1888 > 21888 > 91_KIERBL_v1a > C5H10O > 86.1323 > defined organic > parent > tested chemical > 2-Pentanone > 2-Pentanone > 107-87-9 > single chemical compound > pentan-2-one > CCCC(=O)C > CCCC(=O)C > InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 > XNLICIUVMPYHGG-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 4.4520 -2.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -2.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 39241 > 1287 > 21287 > 92_KIERBL_v1a > C4H4O3 > 100.0728 > defined organic > parent > tested chemical > Succinic anhydride > 2,5-Furandione, dihydro- > 108-30-5 > single chemical compound > dihydrofuran-2,5-dione > O=C1OC(=O)CC1 > O=C1OC(=O)CC1 > InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 > RINCXYDBBGOEEQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 39242 > 1894 > 21894 > 93_KIERBL_v1a > C6H12O > 100.1589 > defined organic > parent > tested chemical > Cyclohexanol > Cyclohexanol > 108-93-0 > single chemical compound > cyclohexanol > C1CCCCC1O > C1CCCCC1O > InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 > HPXRVTGHNJAIIH-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 1.1557 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 39243 > 6824 > 26824 > 94_KIERBL_v1a > C4H10S > 90.1872 > defined organic > parent > tested chemical > 1-Butanethiol > 1-Butanethiol > 109-79-5 > single chemical compound > butane-1-thiol > SCCCC > SCCCC > InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 > WQAQPCDUOCURKW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.9893 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -2.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 39244 > 4182 > 24182 > 95_KIERBL_v1a > C3H8O2 > 76.0944 > defined organic > parent > tested chemical > 2-Methoxyethanol > Ethanol, 2-methoxy- > 109-86-4 > single chemical compound > 2-methoxyethanol > OCCOC > OCCOC > InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 > XNWFRZJHXBZDAG-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 3.4694 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 39245 > 5564 > 25564 > 96_KIERBL_v1a > C3H8O2 > 76.0944 > defined organic > parent > tested chemical > Dimethoxymethane > Methane, dimethoxy- > 109-87-5 > single chemical compound > dimethoxymethane > O(COC)C > O(COC)C > InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 > NKDDWNXOKDWJAK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 5 0 0 0 0 0 0 0 0999 V2000 1.7409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -2.0465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 39246 > 6145 > 26145 > 97_KIERBL_v1a > C4H4S > 84.1396 > defined organic > parent > tested chemical > Thiophene > Thiophene > 110-02-1 > single chemical compound > thiophene > C1=CSC=C1 > C1=CSC=C1 > InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H > YTPLMLYBLZKORZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 20 19 0 0 0 0 0 0 0 0999 V2000 5.7675 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0704 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2322 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3733 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5143 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6554 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8172 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9790 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1201 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2819 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4437 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5847 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7465 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 39247 > 18716 > 38716 > 98_KIERBL_v1a > C18H36O2 > 284.4772 > defined organic > parent > tested chemical > Tetradecanoic acid, butyl ester > Tetradecanoic acid, butyl ester > 110-36-1 > single chemical compound > butyl tetradecanoate > O=C(OCCCC)CCCCCCCCCCCCC > O=C(OCCCC)CCCCCCCCCCCCC > InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h3-17H2,1-2H3 > DHAZIUXMHRHVMP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 0.6976 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -2.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -2.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 39248 > 18717 > 38717 > 99_KIERBL_v1a > C6H10 > 82.1436 > defined organic > parent > tested chemical > Cyclohexene > Cyclohexene > 110-83-8 > single chemical compound > cyclohexene > C1=CCCCC1 > C1=CCCCC1 > InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 > HGCIXCUEYOPUTN-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.9962 -2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 39249 > 1600 > 21600 > 100_KIERBL_v1a > C7H14O2 > 130.1849 > defined organic > parent > tested chemical > Heptanoic acid > Heptanoic acid > 111-14-8 > single chemical compound > heptanoic acid > O=C(O)CCCCCC > O=C(O)CCCCCC > InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) > MNWFXJYAOYHMED-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.1505 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2038 -1.3253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 3 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 3 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > 39250 > 6899 > 26899 > 101_KIERBL_v1a > C6H8N2S > 140.2061 > defined organic > parent > tested chemical > 3,3'-Thiodipropionitrile > Propanenitrile, 3,3'-thiobis- > 111-97-7 > single chemical compound > 3,3'-thiodipropanenitrile > N#CCCSCCC#N > N#CCCSCCC#N > InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2 > NDVLTZFQVDXFAN-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2210 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 39251 > 1393 > 21393 > 102_KIERBL_v1a > C6H14O4 > 150.173 > defined organic > parent > tested chemical > Triethylene glycol > Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis- > 112-27-6 > single chemical compound > 2,2'-[ethane-1,2-diylbis(oxy)]diethanol > OCCOCCOCCO > OCCOCCOCCO > InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 > ZIBGPFATKBEMQZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 14 0 0 0 0 0 0 0 0999 V2000 1.1949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5779 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6921 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8870 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0174 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1477 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6621 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39254 > 18725 > 38725 > 103_KIERBL_v1a > C14H29Br > 277.2841 > defined organic > parent > tested chemical > Tetradecane, 1-bromo- > Tetradecane, 1-bromo- > 112-71-0 > single chemical compound > 1-bromotetradecane > BrCCCCCCCCCCCCCC > BrCCCCCCCCCCCCCC > InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3 > KOFZTCSTGIWCQG-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 21 20 0 0 0 0 0 0 0 0999 V2000 3.4798 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7997 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1195 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4394 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5993 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7593 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9192 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0791 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2390 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3990 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5589 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7188 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8788 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0387 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1986 -1.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -1.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 39255 > 18727 > 38727 > 104_KIERBL_v1a > C19H37NO > 295.5032 > defined organic > parent > tested chemical > Octadecane, 1-isocyanato- > Octadecane, 1-isocyanato- > 112-96-9 > single chemical compound > 1-isocyanatooctadecane > O=C=NCCCCCCCCCCCCCCCCCC > O=C=NCCCCCCCCCCCCCCCCCC > InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 > QWDQYHPOSSHSAW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 5.3224 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -2.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -4.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -5.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -6.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -6.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 39256 > 1948 > 21948 > 105_KIERBL_v1a > C11H15NO3 > 209.2417 > defined organic > parent > tested chemical > Propoxur > Isopropoxyphenyl methylcarbamate > 114-26-1 > single chemical compound > 2-[(1-methylethyl)oxy]phenyl methylcarbamate > CC(C)OC1=CC=CC=C1OC(=O)NC > CC(C)OC1=CC=CC=C1OC(=O)NC > InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) > ISRUGXGCCGIOQO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 3.4136 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -1.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -3.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 -1.2814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1235 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2512 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 7 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39258 > 18732 > 38732 > 106_KIERBL_v1a > C8H14O4 > 174.1944 > defined organic > parent > tested chemical > Butanedioic acid, diethyl ester > Butanedioic acid, diethyl ester > 123-25-1 > single chemical compound > diethyl butanedioate > O=C(OCC)CCC(OCC)=O > O=C(OCC)CCC(OCC)=O > InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 > DKMROQRQHGEIOW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > 39259 > 1605 > 21605 > 107_KIERBL_v1a > C6H10O4 > 146.1412 > defined organic > parent > tested chemical > Adipic acid > Hexanedioic acid > 124-04-9 > single chemical compound > adipic acid > OC(CCCCC(O)=O)=O > OC(CCCCC(O)=O)=O > InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) > WNLRTRBMVRJNCN-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 19 18 0 0 0 0 0 0 0 0999 V2000 10.3723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2106 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5340 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8367 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9776 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1393 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4420 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7446 -0.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 39260 > 5801 > 25801 > 108_KIERBL_v1a > C18H39N > 269.509 > defined organic > parent > tested chemical > 1-Octadecanamine > 1-Octadecanamine > 124-30-1 > single chemical compound > 1-Octadecanamine > C(CCCCCCCCC)CCCCCCCCN > C(CCCCCCCCC)CCCCCCCCN > InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3 > REYJJPSVUYRZGE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 21 19 0 0 0 0 0 0 0 0999 V2000 4.6175 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -1.9916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9136 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -3.3236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 -3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -4.6556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3088 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3768 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5311 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6855 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5311 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 -5.0361 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 7 2 0 0 0 0 6 13 1 0 0 0 0 8 17 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 39261 > 9164 > 29164 > 109_KIERBL_v1a > C12H21NaO7S > 332.3457 > defined organic > salt Na > tested chemical > Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt > Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt > 127-39-9 > single chemical compound > sodium 1,4-diisobutoxy-1,4-dioxobutane-2-sulfonate > O=C(OCC(C)C)C(S(=O)([O-])=O)CC(OCC(C)C)=O.[Na+] > O=C(OCC(C)C)C(S(=O)(O)=O)CC(OCC(C)C)=O > InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1 > NTWXWSVUSTYPJH-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 3.1786 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.9914 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.1786 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9258 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END > 39262 > 7050 > 27050 > 110_KIERBL_v1a > C3H6NNaS2 > 143.2062 > defined organic > salt Na > tested chemical > Sodium dimethyldithiocarbamate > Carbamodithioic acid, dimethyl-, sodium salt > 128-04-1 > parent [79-45-8] > single chemical compound > sodium dimethyldithiocarbamate > [S-]C(N(C)C)=S.[Na+] > SC(N(C)C)=S > InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1 > VMSRVIHUFHQIAL-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 2.3479 -1.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 M END > 39263 > 18738 > 38738 > 111_KIERBL_v1a > C4H4BrNO2 > 177.9841 > defined organic > parent > tested chemical > 2,5-Pyrrolidinedione, 1-bromo- > 2,5-Pyrrolidinedione, 1-bromo- > 128-08-5 > single chemical compound > 1-bromopyrrolidine-2,5-dione > O=C(CC1)N(Br)C1=O > O=C(CC1)N(Br)C1=O > InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 > PCLIMKBDDGJMGD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 3.4709 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -3.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0772 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 6 2 0 0 0 0 5 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 39264 > 18739 > 38739 > 112_KIERBL_v1a > C9H16O4 > 188.2209 > defined organic > parent > tested chemical > Propanedioic acid, ethyl-, diethyl ester > Propanedioic acid, ethyl-, diethyl ester > 133-13-1 > single chemical compound > diethyl ethylpropanedioate > O=C(OCC)C(CC)C(OCC)=O > O=C(OCC)C(CC)C(OCC)=O > InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3 > VQAZCUCWHIIFGE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 21 18 0 0 0 0 0 0 0 0999 V2000 12.0855 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1811 -2.1041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.2244 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2852 -2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3285 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3893 -2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0855 -0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 -2.1041 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.1811 -3.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2244 -3.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -2.1389 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 6.4166 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 -2.2258 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1298 -2.2432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8430 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -4.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 39265 > 7065 > 27065 > 113_KIERBL_v1a > C16H30O4Zn > 351.816 > organometallic > tested chemical > Hexanoic acid, 2-ethyl-, zinc salt > Hexanoic acid, 2-ethyl-, zinc salt > 136-53-8 > parent [149-57-5] > single chemical compound > zinc bis(2-ethylhexanoate) > O=C([O-])C(CC)CCCC.O=C(C(CC)CCCC)[O-].[Zn+2] > O=C(C(CC)CCCC)O > InChI=1S/2C8H16O2.Zn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2 > IFNXAMCERSVZCV-UHFFFAOYSA-L > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 11 0 0 0 0 0 0 0 0999 V2000 4.7068 -2.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -1.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -0.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -2.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 M END > 39266 > 18743 > 38743 > 114_KIERBL_v1a > C7H7N3 > 133.1506 > defined organic > parent > tested chemical > 1H-Benzotriazole, 5-methyl- > 1H-Benzotriazole, 5-methyl- > 136-85-6 > tautomers > single chemical compound > 5-methyl-1H-benzotriazole > CC(C=C2)=CC1=C2NN=N1 > CC(C=C2)=CC1=C2NN=N1 > InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) > LRUDIIUSNGCQKF-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 39267 > 1492 > 21492 > 115_KIERBL_v1a > C8H7N > 117.1479 > defined organic > parent > tested chemical > Benzyl cyanide > Benzeneacetonitrile > 140-29-4 > single chemical compound > phenylacetonitrile > N#CCC1=CC=CC=C1 > N#CCC1=CC=CC=C1 > InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 > SUSQOBVLVYHIEX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 9 0 0 0 0 0 0 0 0999 V2000 4.2040 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8027 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.2785 4.9004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 3.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4990 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.4930 2.8027 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 39268 > 603 > 20603 > 116_KIERBL_v1a > C4H6N2Na2S4 > 256.3434 > defined organic > salt 2Na > tested chemical > Nabam > Carbamodithioic acid, 1,2-ethanediylbis-, disodium > 142-59-6 > parent [111-54-6] > single chemical compound > disodium ethane-1,2-diylbis(dithiocarbamate) > [Na+].[Na+].S=C(NCCNC(=S)[S-])[S-] > C(NCCNC(S[H])=S)(S[H])=S > InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2 > UQJQVUOTMVCFHX-UHFFFAOYSA-L > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.1578 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END > 39269 > 4127 > 24127 > 117_KIERBL_v1a > C7H16 > 100.2019 > defined organic > parent > tested chemical > Heptane > Heptane > 142-82-5 > single chemical compound > heptane > CCCCCCC > CCCCCCC > InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 > IMNFDUFMRHMDMM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 3.4575 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > 39270 > 5185 > 25185 > 118_KIERBL_v1a > C6H15N > 101.19 > defined organic > parent > tested chemical > Dipropylamine > 1-Propanamine, N-propyl- > 142-84-7 > single chemical compound > N-propylpropan-1-amine > N(CCC)CCC > N(CCC)CCC > InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3 > WEHWNAOGRSTTBQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 9 0 0 0 0 0 0 0 0999 V2000 5.7596 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -2.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 39271 > 2006 > 22006 > 119_KIERBL_v1a > C8H16O2 > 144.2114 > defined organic > parent > tested chemical > Hexyl acetate > Acetic acid, hexyl ester > 142-92-7 > single chemical compound > hexyl acetate > CC(=O)OCCCCCC > CC(=O)OCCCCCC > InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 > AOGQPLXWSUTHQB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 14 0 0 0 0 0 0 0 0999 V2000 9.2371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3836 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5463 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6929 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9860 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0743 -0.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 39272 > 7109 > 27109 > 120_KIERBL_v1a > C12H29N3 > 215.3788 > defined organic > parent > tested chemical > 1,6-Hexanediamine, N-(6-aminohexyl)- > 1,6-Hexanediamine, N-(6-aminohexyl)- > 143-23-7 > single chemical compound > N-(6-aminohexyl)hexane-1,6-diamine > NCCCCCCNCCCCCCN > NCCCCCCNCCCCCCN > InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2 > MRNZSTMRDWRNNR-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 3 1 0 0 0 0 0 0 0 0999 V2000 1.3300 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -0.0136 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > 39273 > 4309 > 24309 > 121_KIERBL_v1a > CNNa > 49.0072 > defined organic > salt Na > tested chemical > Sodium cyanide > Sodium cyanide (Na(CN)) > 143-33-9 > single chemical compound > sodium cyanide > [Na+].[C-]#N > N#C > InChI=1S/CN.Na/c1-2;/q-1;+1 > MNWBNISUBARLIT-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 5 5 0 0 0 0 0 0 0 0999 V2000 2.0359 -1.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 4 5 2 0 0 0 0 M END > 39274 > 9616 > 29616 > 122_KIERBL_v1a > C3H4N2 > 68.0773 > defined organic > parent > tested chemical > Imidazole > 1H-Imidazole > 288-32-4 > single chemical compound > 1H-imidazole > N1=CNC=C1 > N1=CNC=C1 > InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) > RAXXELZNTBOGNW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 13 0 0 0 0 0 0 0 0999 V2000 4.6630 -3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 -5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 -3.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -2.3078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6036 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -5.9325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -3.2688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 39275 > 7143 > 27143 > 123_KIERBL_v1a > C8H4F3NO > 187.1187 > defined organic > parent > tested chemical > Benzene, 1-isocyanato-3-(trifluoromethyl)- > Benzene, 1-isocyanato-3-(trifluoromethyl)- > 329-01-1 > single chemical compound > 1-isocyanato-3-(trifluoromethyl)benzene > O=C=NC1=CC=CC(C(F)(F)F)=C1 > O=C=NC1=CC=CC(C(F)(F)F)=C1 > InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H > SXJYSIBLFGQAND-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.6606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -2.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 39276 > 446 > 20446 > 124_KIERBL_v1a > C9H10Cl2N2O > 233.0945 > defined organic > parent > tested chemical > Diuron > Urea, N'-(3,4-dichlorophenyl)-N,N-dimethyl- > 330-54-1 > single chemical compound > 3-(3,4-dichlorophenyl)-1,1-dimethylurea > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl > InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) > XMTQQYYKAHVGBJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 3.3284 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -4.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 M END > 39277 > 18754 > 38754 > 125_KIERBL_v1a > C6H5ClFN > 145.562 > defined organic > parent > tested chemical > Benzenamine, 3-chloro-4-fluoro- > Benzenamine, 3-chloro-4-fluoro- > 367-21-5 > single chemical compound > 3-chloro-4-fluoroaniline > NC1=CC=C(F)C(Cl)=C1 > NC1=CC=C(F)C(Cl)=C1 > InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2 > YSEMCVGMNUUNRK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 3.3280 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 M END > 39278 > 7149 > 27149 > 126_KIERBL_v1a > C3H3NO2 > 85.0614 > defined organic > parent > tested chemical > Cyanoacetic acid > Acetic acid, cyano- > 372-09-8 > single chemical compound > cyanoacetic acid > O=C(CC#N)O > O=C(CC#N)O > InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6) > MLIREBYILWEBDM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.6571 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -1.1529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 39279 > 18756 > 38756 > 127_KIERBL_v1a > C7H5FO > 124.1124 > defined organic > parent > tested chemical > Benzaldehyde, 4-fluoro- > Benzaldehyde, 4-fluoro- > 459-57-4 > single chemical compound > 4-fluorobenzaldehyde > O=CC1=CC=C(F)C=C1 > O=CC1=CC=C(F)C=C1 > InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H > UOQXIWFBQSVDPP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 2.3105 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 M END > 39280 > 18757 > 38757 > 128_KIERBL_v1a > CH6N4O > 90.0845 > defined organic > parent > tested chemical > Carbonic dihydrazide > Carbonic dihydrazide > 497-18-7 > single chemical compound > carbonohydrazide > O=C(NN)NN > O=C(NN)NN > InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) > XEVRDFDBXJMZFG-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.1545 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 M END > 39281 > 9182 > 29182 > 129_KIERBL_v1a > C5H10O2 > 102.1317 > defined organic > parent > tested chemical > Butanoic acid, 3-methyl- > Butanoic acid, 3-methyl- > 503-74-2 > single chemical compound > 3-methylbutanoic acid > O=C(O)CC(C)C > O=C(O)CC(C)C > InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) > GWYFCOCPABKNJV-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.3032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 39282 > 4505 > 24505 > 130_KIERBL_v1a > C5H6N2 > 94.1145 > defined organic > parent > tested chemical > 2-Aminopyridine > 2-Pyridinamine > 504-29-0 > single chemical compound > pyridin-2-amine > Nc1ccccn1 > Nc1ccccn1 > InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) > ICSNLGPSRYBMBD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 25 24 0 0 0 0 0 0 0 0999 V2000 1.0712 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9181 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1678 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2122 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3906 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6134 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6847 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8630 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9075 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0859 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1571 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3087 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5583 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6028 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7812 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7231 0.0000 O 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 39283 > 7161 > 27161 > 131_KIERBL_v1a > C24H50O > 354.6532 > defined organic > parent > tested chemical > 1-Tetracosanol > 1-Tetracosanol > 506-51-4 > single chemical compound > tetracosan-1-ol > OCCCCCCCCCCCCCCCCCCCCCCCC > OCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3 > TYWMIZZBOVGFOV-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 5.8516 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -2.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -2.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 M END > 39284 > 18761 > 38761 > 132_KIERBL_v1a > C7H6N4O > 162.1487 > defined organic > parent > tested chemical > 1H-Imidazole, 1,1'-carbonylbis- > 1H-Imidazole, 1,1'-carbonylbis- > 530-62-1 > single chemical compound > 1,1'-carbonylbis(1H-imidazole) > O=C(N2C=NC=C2)N1C=NC=C1 > O=C(N2C=NC=C2)N1C=NC=C1 > InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H > PFKFTWBEEFSNDU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 22 22 0 0 0 0 0 0 0 0999 V2000 5.3748 -2.0044 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1543 -2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 -2.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 -2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 -0.2463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 -3.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1976 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9907 -6.1587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6626 -7.3120 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6626 -4.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -6.1587 0.0000 O 0 5 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 9 2 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END > 39285 > 18762 > 38762 > 133_KIERBL_v1a > C12H17N5O4S > 327.3595 > defined organic > complex NO3 > tested chemical > Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2hydroxyethyl)-4-m-ethyl-, nitrate (salt) > Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2hydroxyethyl)-4-m-ethyl-, nitrate (salt) > 532-43-4 > parent [59-43-8] > single chemical compound > 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate > NC1=NC(C)=NC=C1C[N+]2=CSC(CCO)=C2C.[O-][N+]([O-])=O > NC1=NC(C)=NC=C1C[N+]2=CSC(CCO)=C2C > InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1 > UIERGBJEBXXIGO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 4.6082 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > 39286 > 4902 > 24902 > 134_KIERBL_v1a > C5H10N2S2 > 162.2763 > defined organic > parent > tested chemical > Dazomet > 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-dimethyl > 533-74-4 > single chemical compound > 3,5-dimethyl-1,3,5-thiadiazinane-2-thione > CN1CN(C)CSC1=S > CN1CN(C)CSC1=S > InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 > QAYICIQNSGETAS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 33 32 0 0 0 0 0 0 0 0999 V2000 5.7724 -7.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -7.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 -7.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 -5.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2211 -5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 -5.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5264 -5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6698 -5.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5264 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6698 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8317 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9936 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1370 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2804 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4423 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -5.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -3.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -5.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3278 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 6.9158 -9.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -9.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -9.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -9.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -9.3133 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 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 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 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 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 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 M END > 39287 > 1375 > 21375 > 135_KIERBL_v1a > C27H50O6 > 470.6823 > defined organic > parent > tested chemical > Tricaprylin > Octanoic acid, 1,2,3-propanetriyl ester > 538-23-8 > single chemical compound > propane-1,2,3-triyl trioctanoate > O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC > O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC > InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 > VLPFTAMPNXLGLX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 16 0 0 0 0 0 0 0 0999 V2000 4.5999 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -1.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -2.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 -3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1997 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1997 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39288 > 3817 > 23817 > 136_KIERBL_v1a > C13H22N2 > 206.3272 > defined organic > parent > tested chemical > Dicyclohexylcarbodiimide > Cyclohexanamine, N,N'-methanetetraylbis- > 538-75-0 > single chemical compound > N,N'-dicyclohexylcarbodiimide > N(=C=N\C1CCCCC1)\C2CCCCC2 > N(=C=N\C1CCCCC1)\C2CCCCC2 > InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 > QOSSAOTZNIDXMA-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 3.4491 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 -1.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -1.9959 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 39289 > 7186 > 27186 > 137_KIERBL_v1a > C3H5ClO2 > 108.5236 > defined organic > parent > tested chemical > Ethyl chloroformate > Carbonochloridic acid, ethyl ester > 541-41-3 > single chemical compound > ethyl chlorocarbonate > O=C(Cl)OCC > O=C(Cl)OCC > InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3 > RIFGWPKJUGCATF-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 1.9848 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -1.1524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 39290 > 7197 > 27197 > 138_KIERBL_v1a > C4H8O3 > 104.1045 > defined organic > parent > tested chemical > Methyl 2-hydroxypropanoate > Propanoic acid, 2-hydroxy-, methyl ester > 547-64-8 > single chemical compound > methyl 2-hydroxypropanoate > O=C(OC)C(O)C > O=C(OC)C(O)C > InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3 > LPEKGGXMPWTOCB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 2.3069 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -3.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -4.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -2.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 M END > 39291 > 7198 > 27198 > 139_KIERBL_v1a > C9H7NO2 > 161.1574 > defined organic > parent > tested chemical > 1H-Isoindole-1,3(2H)-dione, 2-methyl- > 1H-Isoindole-1,3(2H)-dione, 2-methyl- > 550-44-7 > single chemical compound > 2-methyl-1H-isoindole-1,3(2H)-dione > O=C1C2=C(C=CC=C2)C(N1C)=O > O=C1C2=C(C=CC=C2)C(N1C)=O > InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 > ZXLYYQUMYFHCLQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 1.9971 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -3.4588 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6552 -2.3043 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6552 -4.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -4.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 39292 > 2060 > 22060 > 140_KIERBL_v1a > C7H5NO3 > 151.1195 > defined organic > parent > tested chemical > 2-nitrobenzaldehyde > Benzaldehyde, 2-nitro- > 552-89-6 > single chemical compound > 2-nitrobenzaldehyde > C1(C=O)=C([N+]([O-])=O)C=CC=C1 > C1(C=O)=C([N+]([O-])=O)C=CC=C1 > InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H > CMWKITSNTDAEDT-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 6 0 0 0 0 0 0 0 0999 V2000 1.1674 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.1459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -0.9340 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 8.5807 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5807 -1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7287 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4133 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 39293 > 18770 > 38770 > 141_KIERBL_v1a > C4H6O4Zn > 183.497 > organometallic > tested chemical > Zinc acetate > Acetic acid, zinc salt > 557-34-6 > parent [64-19-7] > single chemical compound > zinc diacetate > O=C(C)[O-].O=C(C)[O-].[Zn+2] > O=C(C)O > InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 > DJWUNCQRNNEAKC-UHFFFAOYSA-L > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 M END > 39294 > 18771 > 38771 > 142_KIERBL_v1a > C7H14O > 114.1855 > defined organic > parent > tested chemical > 3-Pentanone, 2,4-dimethyl- > 3-Pentanone, 2,4-dimethyl- > 565-80-0 > single chemical compound > 2,4-dimethylpentan-3-one > O=C(C(C)C)C(C)C > O=C(C(C)C)C(C)C > InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 > HXVNBWAKAOHACI-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 13 0 0 0 0 0 0 0 0999 V2000 2.3099 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 2 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 39295 > 15423 > 35423 > 143_KIERBL_v1a > C12H12 > 156.2237 > defined organic > parent > tested chemical > 1,4-Dimethylnaphthalene > Naphthalene, 1,4-dimethyl- > 571-58-4 > single chemical compound > 1,4-dimethylnaphthalene > CC1=CC=C(C)C2=C1C=CC=C2 > CC1=CC=C(C)C2=C1C=CC=C2 > InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 > APQSQLNWAIULLK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 5 0 0 0 0 0 0 0 0999 V2000 4.1901 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -1.2746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -1.2746 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8813 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3234 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 M END > 39296 > 7513 > 27513 > 144_KIERBL_v1a > C2H3NaO3S > 130.0982 > defined organic > salt Na > tested chemical > Ethenesulfonic acid, sodium salt > Ethenesulfonic acid, sodium salt > 3039-83-6 > parent [1184-84-5] > single chemical compound > sodium ethenesulfonate > O=S(C=C)([O-])=O.[Na+] > O=S(C=C)(O)=O > InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1 > BWYYYTVSBPRQCN-UHFFFAOYSA-M > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 5 0 0 0 0 0 0 0 0999 V2000 1.9943 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -2.3053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9943 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 39297 > 3192 > 23192 > 145_KIERBL_v1a > C3H6O3 > 90.0779 > defined organic > parent > tested chemical > Lactic acid > DL-Lactic Acid > 50-21-5 > single chemical compound > 2-hydroxypropanoic acid > C(O)(=O)C(C)O > C(O)(=O)C(C)O > InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) > JVTAAEKCZFNVCJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None > Source uses retired CAS 598-82-3 $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 5.7605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -5.3181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2168 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -3.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 39298 > 6177 > 26177 > 146_KIERBL_v1a > C15H33N > 227.4292 > defined organic > parent > tested chemical > Tripentylamine > 1-Pentanamine, N,N-dipentyl- > 621-77-2 > single chemical compound > N,N-dipentylpentan-1-amine > CCCCCN(CCCCC)CCCCC > CCCCCN(CCCCC)CCCCC > InChI=1S/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3 > OOHAUGDGCWURIT-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 5.7573 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 -0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -2.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39299 > 5096 > 25096 > 147_KIERBL_v1a > C8H14O4 > 174.1944 > defined organic > parent > tested chemical > Dimethyl adipate > Hexanedioic acid, dimethyl ester > 627-93-0 > single chemical compound > dimethyl adipate > C(CCCC(=O)OC)C(=O)OC > C(CCCC(=O)OC)C(=O)OC > InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 > UDSFAEKRVUSQDD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 1.1483 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0298 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 39300 > 7263 > 27263 > 148_KIERBL_v1a > C7H14O2 > 130.1849 > defined organic > parent > tested chemical > Pentyl acetate > Acetic acid, pentyl ester > 628-63-7 > single chemical compound > pentyl acetate > O=C(C)OCCCCC > O=C(C)OCCCCC > InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 > PGMYKACGEOXYJE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 24 25 0 0 0 0 0 0 0 0999 V2000 8.0607 -5.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -7.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -5.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -5.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -7.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -5.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2123 -7.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -8.1897 0.0000 Cl 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 2 23 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 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 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 39301 > 1246 > 21246 > 149_KIERBL_v1a > C20H20ClN3 > 337.8459 > defined organic > complex HCl > tested chemical > C.I. Basic violet 14 > Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-2-methyl-, hydrochloride (1:1) > 632-99-5 > C.I. 42510; parent [3248-93-9] > single chemical compound > 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride > NC(C(C)=C2)=CC=C2/C(C1=CC=C(N)C=C1)=C3/C=CC(C=C3)=N.Cl > NC(C(C)=C2)=CC=C2/C(C1=CC=C(N)C=C1)=C3/C=CC(C=C3)=N > InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?; > NIKFYOSELWJIOF-SVFFXJIWSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 6 6 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -3.3726 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > 39302 > 7300 > 27300 > 150_KIERBL_v1a > C4H5NS > 99.1542 > defined organic > parent > tested chemical > 4-Methylthiazole > Thiazole, 4-methyl- > 693-95-8 > single chemical compound > 4-methyl-1,3-thiazole > CC1=CSC=N1 > CC1=CSC=N1 > InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 > QMHIMXFNBOYPND-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 10.3444 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0376 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.6034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2137 -2.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39303 > 2109 > 22109 > 151_KIERBL_v1a > C10H18O2 > 170.2487 > defined organic > parent > tested chemical > 5-Hexyldihydro-2(3H)-furanone > 2(3H)-Furanone, 5-hexyldihydro- > 706-14-9 > single chemical compound > 5-hexyldihydrofuran-2(3H)-one > CCCCCCC1OC(=O)CC1 > CCCCCCC1OC(=O)CC1 > InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 > IFYYFLINQYPWGJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 17 18 0 0 0 0 0 0 0 0999 V2000 1.1538 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -4.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -2.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -2.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0684 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0684 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > 39304 > 18781 > 38781 > 152_KIERBL_v1a > C14H12O3 > 228.2433 > defined organic > parent > tested chemical > Benzoic acid, 2-(phenoxymethyl)- > Benzoic acid, 2-(phenoxymethyl)- > 724-98-1 > single chemical compound > 2-(phenoxymethyl)benzoic acid > O=C(O)C1=C(COC2=CC=CC=C2)C=CC=C1 > O=C(O)C1=C(COC2=CC=CC=C2)C=CC=C1 > InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16) > YKNORODREYVARM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5336 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -0.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0697 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2244 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3790 -1.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6883 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 2 0 0 0 0 3 11 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39305 > 4143 > 24143 > 153_KIERBL_v1a > C8H12N2O2 > 168.1931 > defined organic > parent > tested chemical > 1,6-Diisocyanatohexane > Hexane, 1,6-diisocyanato- > 822-06-0 > single chemical compound > 1,6-diisocyanatohexane > O=C=N/CCCCCC\N=C=O > O=C=N/CCCCCC\N=C=O > InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 > RRAMGCGOFNQTLD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.6548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -4.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > 39306 > 3869 > 23869 > 154_KIERBL_v1a > C9H17N5S > 227.3298 > defined organic > parent > tested chemical > Ametryn > (2-Ethylamino)-4-(isopropylamino)-6-(methylthio)-s-triazine > 834-12-8 > single chemical compound > N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine > CSc1nc(NCC)nc(NC(C)C)n1 > CSc1nc(NCC)nc(NC(C)C)n1 > InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) > RQVYBGPQFYCBGX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 2.0028 -2.3060 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6742 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -3.4590 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9896 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 M END > 39307 > 9207 > 29207 > 155_KIERBL_v1a > C6H7NO > 109.1259 > defined organic > parent > tested chemical > Pyridine, 2-methyl-, 1-oxide > Pyridine, 2-methyl-, 1-oxide > 931-19-1 > single chemical compound > 2-methylpyridine 1-oxide > [O-][N+]1=CC=CC=C1C > [O-][N+]1=CC=CC=C1C > InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 > CFZKDDTWZYUZKS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 41 42 0 0 0 0 0 0 0 0999 V2000 4.0507 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -5.7676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -5.7676 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7171 -7.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -4.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -4.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 -6.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -6.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -8.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -8.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7014 -9.2349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 -10.3684 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5513 -9.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8516 -8.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7014 -6.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0183 -6.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -8.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0187 -8.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6854 -9.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0190 -9.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6858 -8.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0193 -8.0680 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.6694 -9.2349 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6694 -6.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0190 -6.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6854 -6.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7014 -4.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 -3.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -3.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -3.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -1.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1685 -10.7184 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -7.2345 0.0000 Na 0 3 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 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 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 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 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 1 0 0 0 0 17 29 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 28 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 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 2 0 0 0 0 29 30 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 34 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > 39308 > 4415 > 24415 > 156_KIERBL_v1a > C22H14N6Na2O9S2 > 616.4909 > defined organic > salt 2Na > tested chemical > C.I. Acid black 1 > Naphthol Blue Black > 1064-48-8 > parent [3121-74-2] > single chemical compound > 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-((4-nitrophenyl)azo)-6-(phenylazo)-, disodium salt > [Na+].[Na+].[O-][N+](=O)c1ccc(cc1)/N=N/c2c(N)c4c(cc2S([O-])(=O)=O)cc(c(/N=N/c3ccccc3)c4O)S([O-])(=O)=O > [O-][N+](=O)c1ccc(cc1)/N=N/c2c(N)c4c(cc2S(O)(=O)=O)cc(c(/N=N/c3ccccc3)c4O)S(O)(=O)=O > InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25+,27-24+;; > AOMZHDJXSYHPKS-DROYEMJCSA-L > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 1.9924 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 39309 > 18788 > 38788 > 157_KIERBL_v1a > C8H12O4 > 172.1785 > defined organic > parent > tested chemical > 1,4-Cyclohexanedicarboxylic acid > 1,4-Cyclohexanedicarboxylic acid > 1076-97-7 > single chemical compound > cyclohexane-1,4-dicarboxylic acid > O=C(O)C1CCC(C(O)=O)CC1 > O=C(O)C1CCC(C(O)=O)CC1 > InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12) > PXGZQGDTEZPERC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 3.4614 -1.3292 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9227 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9227 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 39310 > 18789 > 38789 > 158_KIERBL_v1a > C12H10ClP > 220.6346 > defined organic > parent > tested chemical > Phosphinous chloride, diphenyl- > Phosphinous chloride, diphenyl- > 1079-66-9 > single chemical compound > diphenylphosphinous chloride > ClP(C2=CC=CC=C2)C1=CC=CC=C1 > ClP(C2=CC=CC=C2)C1=CC=CC=C1 > InChI=1S/C12H10ClP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H > XGRJZXREYAXTGV-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 3.4577 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -1.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -1.9999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -3.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 -6.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -1.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39311 > 12356 > 32356 > 159_KIERBL_v1a > C11H21NOS > 215.3555 > defined organic > parent > tested chemical > Cycloate > Ethyl cyclohexylethylthiocarbamate > 1134-23-2 > single chemical compound > S-ethyl cyclohexyl(ethyl)thiocarbamate > O=C(N(CC)C1CCCCC1)SCC > O=C(N(CC)C1CCCCC1)SCC > InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 > DFCAFRGABIXSDS-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 3.4621 -3.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -1.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -1.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > 39312 > 370 > 20370 > 160_KIERBL_v1a > C6H12N2O3 > 160.1711 > defined organic > parent > tested chemical > Daminozide > Butanedioic acid mono(2,2-dimethylhydrazide) > 1596-84-5 > single chemical compound > 4-(2,2-dimethylhydrazino)-4-oxobutanoic acid > O=C(CCC(=O)O)NN(C)C > O=C(CCC(=O)O)NN(C)C > InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) > NOQGZXFMHARMLW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 4.6644 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 39313 > 18794 > 38794 > 161_KIERBL_v1a > C12H14 > 158.2396 > defined organic > parent > tested chemical > Benzene, 1,4-bis(1-methylethenyl)- > Benzene, 1,4-bis(1-methylethenyl)- > 1605-18-1 > single chemical compound > 1,4-bis(1-methylethenyl)benzene > C=C(C)C1=CC=C(C(C)=C)C=C1 > C=C(C)C1=CC=C(C(C)=C)C=C1 > InChI=1S/C12H14/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1,3H2,2,4H3 > ZENYUPUKNXGVDY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 1.1731 -1.3318 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.3318 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -1.3318 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > 39314 > 18795 > 38795 > 162_KIERBL_v1a > C7H22O2Si3 > 222.5049 > organometallic > tested chemical > Trisiloxane, 1,1,1,3,5,5,5-heptamethyl- > Trisiloxane, 1,1,1,3,5,5,5-heptamethyl- > 1873-88-7 > single chemical compound > 1,1,1,3,5,5,5-heptamethyltrisiloxane > C[Si](C)(C)O[SiH](C)O[Si](C)(C)C > InChI=1S/C7H22O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,1-7H3 > QNWOFLWXQGHSRH-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 1.1390 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0649 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2154 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 39315 > 7449 > 27449 > 163_KIERBL_v1a > C10H19N > 153.2646 > defined organic > parent > tested chemical > Decanenitrile > Decanenitrile > 1975-78-6 > single chemical compound > decanenitrile > N#CCCCCCCCCC > N#CCCCCCCCCC > InChI=1S/C10H19N/c1-2-3-4-5-6-7-8-9-10-11/h2-9H2,1H3 > HBZDPWBWBJMYRY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 2.3018 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -3.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > 39316 > 7454 > 27454 > 164_KIERBL_v1a > C6H11NO2 > 129.157 > defined organic > parent > tested chemical > N,N-Dimethylacetoacetamide > Butanamide, N,N-dimethyl-3-oxo- > 2044-64-6 > tautomers > single chemical compound > N,N-dimethyl-3-oxobutanamide > O=C(N(C)C)CC(C)=O > O=C(N(C)C)CC(C)=O > InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3 > YPEWWOUWRRQBAX-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 1.1653 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -4.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -4.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -6.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -2.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39317 > 18798 > 38798 > 165_KIERBL_v1a > C10H14O2 > 166.217 > defined organic > parent > tested chemical > Benzene, 1,2-diethoxy- > Benzene, 1,2-diethoxy- > 2050-46-6 > single chemical compound > 1,2-diethoxybenzene > CCOC1=CC=CC=C1OCC > CCOC1=CC=CC=C1OCC > InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3 > QZYDOKBVZJLQCK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 5.6292 -2.4115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -4.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -5.3361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -7.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -5.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 39318 > 18799 > 38799 > 166_KIERBL_v1a > C11H19ClN2 > 214.735 > defined organic > complex HCl > tested chemical > 1,4-Benzenediamine, N4,N4-diethyl-2-methyl-, monohydrochloride > 1,4-Benzenediamine, N4,N4-diethyl-2-methyl-, monohydrochloride > 2051-79-8 > parent [148-71-0] > single chemical compound > N4,N4-diethyl-2-methylbenzene-1,4-diamine hydrochloride > NC1=CC=C(N(CC)CC)C=C1C.Cl > NC1=CC=C(N(CC)CC)C=C1C > InChI=1S/C11H18N2.ClH/c1-4-13(5-2)10-6-7-11(12)9(3)8-10;/h6-8H,4-5,12H2,1-3H3;1H > MPLZNPZPPXERDA-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 5.7585 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2240 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3756 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2240 -3.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39319 > 18800 > 38800 > 167_KIERBL_v1a > C9H16O3 > 172.2215 > defined organic > parent > tested chemical > Pentanoic acid, 4-oxo-, butyl ester > Pentanoic acid, 4-oxo-, butyl ester > 2052-15-5 > single chemical compound > butyl 4-oxopentanoate > O=C(OCCCC)CCC(C)=O > O=C(OCCCC)CCC(C)=O > InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 > ISBWNEKJSSLXOD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 23 26 0 0 0 0 0 0 0 0999 V2000 7.9894 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -2.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 -2.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -1.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 -4.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -5.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -4.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -4.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6606 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9291 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1975 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9531 -0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 -1.7198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0008 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -6.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -6.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 17 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 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 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 39320 > 18801 > 38801 > 168_KIERBL_v1a > C17H19N5O > 309.3657 > defined organic > parent > tested chemical > N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine > N-Phenylmethyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine > 2312-73-4 > single chemical compound > N-benzyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine > C1(N=CN=C3NCC4=CC=CC=C4)=C3N=CN1C2OCCCC2 > C1(N=CN=C3NCC4=CC=CC=C4)=C3N=CN1C2OCCCC2 > InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20) > POFWRMVFWIJXHP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 7.9743 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -2.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -1.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39321 > 2186 > 22186 > 169_KIERBL_v1a > C8H14O3 > 158.195 > defined organic > parent > tested chemical > 2-Ethoxyethyl methacrylate > 2-Propenoic acid, 2-methyl-, 2-ethoxyethyl ester > 2370-63-0 > single chemical compound > 2-(ethyloxy)ethyl 2-methylprop-2-enoate > C=C(C)C(=O)OCCOCC > C=C(C)C(=O)OCCOCC > InChI=1S/C8H14O3/c1-4-10-5-6-11-8(9)7(2)3/h2,4-6H2,1,3H3 > SFPNZPQIIAJXGL-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 22 26 0 0 0 0 0 0 0 0999 V2000 2.0888 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -3.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -4.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -4.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -4.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -2.7488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 -4.2116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -1.6738 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 -3.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -2.7488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -3.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.0070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -4.8852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3341 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -5.9398 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -1.4764 0.0000 Cl 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 13 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 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 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > 39322 > 895 > 20895 > 170_KIERBL_v1a > C10Cl12 > 545.543 > defined organic > parent > tested chemical > Mirex > Dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta(cd)pentalene > 2385-85-5 > stereochem > single chemical compound > 1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene > ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl > ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl > InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 > GVYLCNUFSHDAAW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 1.3296 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -3.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 39323 > 2187 > 22187 > 171_KIERBL_v1a > C9H12O > 136.191 > defined organic > parent > tested chemical > 2,3,6-Trimethylphenol > Phenol, 2,3,6-trimethyl- > 2416-94-6 > single chemical compound > 2,3,6-trimethylphenol > OC1=C(C)C(C)=CC=C1C > OC1=C(C)C(C)=CC=C1C > InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 > QQOMQLYQAXGHSU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 15 0 0 0 0 0 0 0 0999 V2000 2.4760 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -2.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7839 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 -3.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5426 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5426 -1.1540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8703 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2036 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -2.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -1.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39324 > 4667 > 24667 > 172_KIERBL_v1a > C10H18O4 > 202.2475 > defined organic > parent > tested chemical > 1,4-Butanediol diglycidyl ether > Oxirane, 2,2-[1,4-butanediylbis(oxymethylene)]bis- > 2425-79-8 > single chemical compound > 2,2'-[butane-1,4-diylbis(oxymethylene)]dioxirane > C(OCCCCOCC1CO1)C2CO2 > C(OCCCCOCC1CO1)C2CO2 > InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2 > SHKUUQIDMUMQQK-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 6 0 0 0 0 0 0 0 0999 V2000 2.0006 -1.3282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -2.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -1.3282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -3.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 M END > 39325 > 7486 > 27486 > 173_KIERBL_v1a > C2H6ClO2PS > 160.5596 > defined organic > parent > tested chemical > Phosphorochloridothioic acid, O,O-dimethyl ester > Phosphorochloridothioic acid, O,O-dimethyl ester > 2524-03-0 > single chemical compound > O,O-dimethyl chlorothiophosphate > ClP(OC)(OC)=S > ClP(OC)(OC)=S > InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3 > XFBJRFNXPUCPKU-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 4.6216 -1.1571 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 -2.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -1.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39326 > 7490 > 27490 > 174_KIERBL_v1a > C6H15ClO3Si > 198.72 > organometallic > tested chemical > (3-Chloropropyl)trimethoxysilane > Silane, (3-chloropropyl)trimethoxy- > 2530-87-2 > single chemical compound > (3-chloropropyl)(trimethoxy)silane > ClCCC[Si](OC)(OC)OC > InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3 > OXYZDRAJMHGSMW-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 20 20 0 0 0 0 0 0 0 0999 V2000 1.7431 -2.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.3932 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -3.3488 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -4.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 -1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -4.8357 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -2.8990 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 -4.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -2.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 -3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -5.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -6.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -4.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -4.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 11 2 0 0 0 0 13 17 2 0 0 0 0 15 16 2 0 0 0 0 19 20 2 0 0 0 0 M END > 39327 > 18808 > 38808 > 175_KIERBL_v1a > C12H24O4Si4 > 344.6586 > organometallic > tested chemical > Cyclotetrasiloxane, 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl- > Cyclotetrasiloxane, 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl- > 2554-06-5 > single chemical compound > 2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane > C=C[Si]1(C)O[Si](C=C)(C)O[Si](C=C)(C)O[Si](C=C)(C)O1 > InChI=1S/C12H24O4Si4/c1-9-17(5)13-18(6,10-2)15-20(8,12-4)16-19(7,11-3)14-17/h9-12H,1-4H2,5-8H3 > VMAWODUEPLAHOE-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 7 7 0 0 0 0 0 0 0 0999 V2000 1.2583 -0.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -1.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > 39328 > 18809 > 38809 > 176_KIERBL_v1a > C4H7ClO2 > 122.5502 > defined organic > parent > tested chemical > 1,3-Dioxolane, 2-(chloromethyl)- > 1,3-Dioxolane, 2-(chloromethyl)- > 2568-30-1 > single chemical compound > 2-(chloromethyl)-1,3-dioxolane > ClCC1OCCO1 > ClCC1OCCO1 > InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2 > IKZOMJGRWIOEDP-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 10 0 0 0 0 0 0 0 0999 V2000 1.1355 -1.9843 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -2.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -1.9843 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -3.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -3.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 M END > 39329 > 18810 > 38810 > 177_KIERBL_v1a > C8H18OSi2 > 186.3989 > organometallic > tested chemical > Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl- > Disiloxane, 1,3-diethenyl-1,1,3,3-tetramethyl- > 2627-95-4 > single chemical compound > 1,3-diethenyl-1,1,3,3-tetramethyldisiloxane > C[Si](C=C)(C)O[Si](C)(C)C=C > InChI=1S/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3 > BITPLIXHRASDQB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 12 0 0 0 0 0 0 0 0999 V2000 0.6647 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -2.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -3.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -4.6062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 39330 > 4793 > 24793 > 178_KIERBL_v1a > C8H8Cl2O2 > 207.0539 > defined organic > parent > tested chemical > Chloroneb > Dichloro-2,5-dimethoxybenzene > 2675-77-6 > single chemical compound > 1,4-dichloro-2,5-dimethoxybenzene > O(C)c1cc(Cl)c(OC)cc1Cl > O(C)c1cc(Cl)c(OC)cc1Cl > InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 > PFIADAMVCJPXSF-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 26 27 0 0 1 0 0 0 0 0999 V2000 6.9089 -1.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7638 -2.6592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0922 -2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -1.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -4.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -4.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -0.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -3.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5657 -1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7235 -2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5657 -4.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9849 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 12.7235 -3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6743 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 6 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 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 M END > 39331 > 13401 > 33401 > 179_KIERBL_v1a > C18H14O8 > 358.299 > defined organic > parent > tested chemical > Dibenzoyl-L-tartaric acid > Butanedioic acid, 2,3-bis(benzoyloxy)-, (2R,3R)- > 2743-38-6 > stereochem > single chemical compound > (2R,3R)-2,3-bis(benzoyloxy)succinic acid > O=[C@@](O)[C@H](OC(C1=CC=CC=C1)=O)[C@H]([C@](O)=O)OC(C2=CC=CC=C2)=O > O=[C@@](O)[C@H](OC(C1=CC=CC=C1)=O)[C@H]([C@](O)=O)OC(C2=CC=CC=C2)=O > InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m1/s1 > YONLFQNRGZXBBF-ZIAGYGMSSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 14 0 0 0 0 0 0 0 0999 V2000 5.7262 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 -2.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 -4.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -3.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 -2.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1913 -2.7114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39332 > 18813 > 38813 > 180_KIERBL_v1a > C8H10N4O2 > 194.1906 > defined organic > parent > tested chemical > 1,3-Benzenedicarboxylic acid, dihydrazide > 1,3-Benzenedicarboxylic acid, dihydrazide > 2760-98-7 > single chemical compound > benzene-1,3-dicarbohydrazide > O=C(NN)C1=CC=CC(C(NN)=O)=C1 > O=C(NN)C1=CC=CC(C(NN)=O)=C1 > InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14) > UTTHLMXOSUFZCQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 10 0 0 0 0 0 0 0 0999 V2000 5.3365 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -2.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -2.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 M END > 39333 > 18814 > 38814 > 181_KIERBL_v1a > C7H8N2O > 136.1512 > defined organic > parent > tested chemical > Benzamide, 4-amino- > Benzamide, 4-amino- > 2835-68-9 > single chemical compound > 4-aminobenzamide > O=C(N)C1=CC=C(N)C=C1 > O=C(N)C1=CC=C(N)C=C1 > InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) > QIKYZXDTTPVVAC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 19 18 0 0 0 0 0 0 0 0999 V2000 19.6036 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4419 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7445 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3009 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1185 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9776 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8159 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6749 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0904 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 39334 > 18816 > 38816 > 182_KIERBL_v1a > C16H34O3 > 274.4394 > defined organic > parent > tested chemical > Ethanol, 2-[2-(dodecyloxy)ethoxy]- > Ethanol, 2-[2-(dodecyloxy)ethoxy]- > 3055-93-4 > single chemical compound > 2-[2-(dodecyloxy)ethoxy]ethanol > OCCOCCOCCCCCCCCCCCC > OCCOCCOCCCCCCCCCCCC > InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3 > AZLWQVJVINEILY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 1.3336 -5.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -3.4421 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -2.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -4.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2955 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 -4.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39335 > 18817 > 38817 > 183_KIERBL_v1a > C8H21NO2Si > 191.3433 > organometallic > tested chemical > 1-Propanamine, 3-(diethoxymethylsilyl)- > 1-Propanamine, 3-(diethoxymethylsilyl)- > 3179-76-8 > single chemical compound > 3-[diethoxy(methyl)silyl]propan-1-amine > NCCC[Si](OCC)(C)OCC > InChI=1S/C8H21NO2Si/c1-4-10-12(3,11-5-2)8-6-7-9/h4-9H2,1-3H3 > HXLAEGYMDGUSBD-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 13 12 0 0 0 0 0 0 0 0999 V2000 1.1530 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -1.3296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6329 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 -2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2346 -0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39336 > 18818 > 38818 > 184_KIERBL_v1a > C11H22O2 > 186.2912 > defined organic > parent > tested chemical > Octanal, 7-methoxy-3,7-dimethyl- > Octanal, 7-methoxy-3,7-dimethyl- > 3613-30-7 > single chemical compound > 7-methoxy-3,7-dimethyloctanal > O=CCC(C)CCCC(OC)(C)C > O=CCC(C)CCCC(OC)(C)C > InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3 > IDWULKZGRNHZNR-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 15 14 0 0 0 0 0 0 0 0999 V2000 1.1508 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5078 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5078 -3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 M END > 39337 > 5045 > 25045 > 185_KIERBL_v1a > C10H14O5 > 214.2152 > defined organic > parent > tested chemical > Diethylene glycol diacrylate > 2-Propenoic acid, oxydi-2,1-ethanediyl ester > 4074-88-8 > single chemical compound > oxydiethane-2,1-diyl bisacrylate > O=C(OCCOCCOC(=O)C=C)C=C > O=C(OCCOCCOC(=O)C=C)C=C > InChI=1S/C10H14O5/c1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-8H2 > LEJBBGNFPAFPKQ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 8 0 0 0 0 0 0 0 0999 V2000 7.2198 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -0.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -2.7903 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7665 -1.9707 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 1.9983 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -2.3114 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 M END > 39338 > 7556 > 27556 > 186_KIERBL_v1a > C6H10CaO4 > 186.2192 > defined organic > salt Ca > tested chemical > Propanoic acid, calcium salt > Propanoic acid, calcium salt > 4075-81-4 > parent [79-09-4] > single chemical compound > calcium dipropanoate > O=C([O-])CC.O=C([O-])CC.[Ca+2] > O=C(O)CC > InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 > BCZXFFBUYPCTSJ-UHFFFAOYSA-L > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 17 17 0 0 0 0 0 0 0 0999 V2000 3.4507 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -3.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9014 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9014 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -6.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 39339 > 9262 > 29262 > 187_KIERBL_v1a > C16H26O > 234.377 > defined organic > parent > tested chemical > Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- > Phenol, 2,6-bis(1,1-dimethylethyl)-4-ethyl- > 4130-42-1 > single chemical compound > 2,6-di-tert-butyl-4-ethylphenol > OC1=C(C(C)(C)C)C=C(CC)C=C1C(C)(C)C > OC1=C(C(C)(C)C)C=C(CC)C=C1C(C)(C)C > InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3 > BVUXDWXKPROUDO-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 23 24 0 0 0 0 0 0 0 0999 V2000 5.7663 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0617 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -2.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 -2.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5777 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 -0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -4.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3710 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5325 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5325 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6664 -4.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 -2.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8280 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 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 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > 39340 > 18822 > 38822 > 188_KIERBL_v1a > C19H20O4 > 312.3597 > defined organic > parent > tested chemical > 1,3-Propanediol, 2,2-dimethyl-, dibenzoate > 1,3-Propanediol, 2,2-dimethyl-, dibenzoate > 4196-89-8 > single chemical compound > 2,2-dimethylpropane-1,3-diyl dibenzoate > O=C(C1=CC=CC=C1)OCC(C)(C)COC(C2=CC=CC=C2)=O > O=C(C1=CC=CC=C1)OCC(C)(C)COC(C2=CC=CC=C2)=O > InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3 > DYJIIMFHSZKBDY-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 16 15 0 0 0 0 0 0 0 0999 V2000 5.7342 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1782 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3319 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4856 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6393 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7758 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0661 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2198 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 39341 > 18823 > 38823 > 189_KIERBL_v1a > C14H32N2 > 228.4173 > defined organic > parent > tested chemical > 1,6-Hexanediamine, N,N'-dibutyl- > 1,6-Hexanediamine, N,N'-dibutyl- > 4835-11-4 > single chemical compound > N,N'-dibutylhexane-1,6-diamine > CCCCNCCCCCCNCCCC > CCCCNCCCCCCNCCCC > InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3 > VZRUGPJUVWRHKM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 8 8 0 0 0 0 0 0 0 0999 V2000 3.4590 -1.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.3285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1530 -1.9868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1530 -3.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > 39342 > 18824 > 38824 > 190_KIERBL_v1a > C4H8O4 > 120.1039 > defined organic > parent > tested chemical > 1,4-Dioxane-2,3-diol > 1,4-Dioxane-2,3-diol > 4845-50-5 > single chemical compound > 1,4-dioxane-2,3-diol > OC1OCCOC1O > OC1OCCOC1O > InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2 > YLVACWCCJCZITJ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 14 13 0 0 0 0 0 0 0 0999 V2000 4.6064 -3.4530 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -4.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -5.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -6.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 -2.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -4.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -5.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 -6.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 39343 > 9267 > 29267 > 191_KIERBL_v1a > C9H21ClO3Si > 240.7997 > organometallic > tested chemical > Silane, (3-chloropropyl)triethoxy- > Silane, (3-chloropropyl)triethoxy- > 5089-70-3 > single chemical compound > (3-chloropropyl)(triethoxy)silane > ClCCC[Si](OCC)(OCC)OCC > InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3 > KSCAZPYHLGGNPZ-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 12 11 0 0 0 0 0 0 0 0999 V2000 9.2360 -1.1636 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 10.3892 -0.4883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9113 -2.3168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 39344 > 9269 > 29269 > 192_KIERBL_v1a > C8H17Cl3Si > 247.6651 > organometallic > tested chemical > Silane, trichlorooctyl- > Silane, trichlorooctyl- > 5283-66-9 > single chemical compound > trichloro(octyl)silane > Cl[Si](Cl)(CCCCCCCC)Cl > InChI=1S/C8H17Cl3Si/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3 > RCHUVCPBWWSUMC-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 11 11 0 0 0 0 0 0 0 0999 V2000 2.3033 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -3.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -1.3281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -5.3126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9826 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3033 -5.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 39345 > 18827 > 38827 > 193_KIERBL_v1a > C6H5ClN2O2 > 172.5691 > defined organic > parent > tested chemical > Benzenamine, 2-chloro-5-nitro- > Benzenamine, 2-chloro-5-nitro- > 6283-25-6 > single chemical compound > 2-chloro-5-nitroaniline > NC1=CC([N+]([O-])=O)=CC=C1Cl > NC1=CC([N+]([O-])=O)=CC=C1Cl > InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2 > KWIXNFOTNVKIGM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.8168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4818 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -1.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 39346 > 4692 > 24692 > 194_KIERBL_v1a > C7H14O2 > 130.1849 > defined organic > parent > tested chemical > tert-Butyl glycidyl ether > Oxirane, [(1,1-dimethylethoxy)methyl]- > 7665-72-7 > single chemical compound > 2-(tert-butoxymethyl)oxirane > O(C1COC(C)(C)C)C1 > O(C1COC(C)(C)C)C1 > InChI=1S/C7H14O2/c1-7(2,3)9-5-6-4-8-6/h6H,4-5H2,1-3H3 > SFJRUJUEMVAZLM-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 24 26 0 0 1 0 0 0 0 0999 V2000 8.1502 -2.3537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -2.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2269 -3.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -2.5039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3161 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8905 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 -3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -2.4163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2269 -4.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -4.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -4.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5196 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1064 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 1 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 6 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 39347 > 12649 > 32649 > 195_KIERBL_v1a > C19H25NO4 > 331.4061 > defined organic > parent > representative isomer in mixture > Tetramethrin > Cyclohexene-1,2-dicarboximido)methyl 2,2-dimethyl- > 7696-12-0 > mixture of four stereoisomers: [1R,trans]; [1R,cis], [1S,trans]; and [1S,cis]; approx ratio 4:1:4:1; structure shown IR,trans; stereochem > mixture or formulation > (1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate > O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O > O=C(C2=C1CCCC2)N(CO[C@@]([C@H]3C([C@@H]3\C=C(C)/C)(C)C)=O)C1=O > InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1 > CXBMCYHAMVGWJQ-CABCVRRESA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 16 16 0 0 0 0 0 0 0 0999 V2000 6.9327 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0760 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2193 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3938 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 39348 > 18830 > 38830 > 196_KIERBL_v1a > C14H20O2 > 220.3074 > defined organic > parent > tested chemical > Butanoic acid, 1,1-dimethyl-2-phenylethyl ester > Butanoic acid, 1,1-dimethyl-2-phenylethyl ester > 10094-34-5 > single chemical compound > 1,1-dimethyl-2-phenylethyl butanoate > O=C(OC(C)(C)CC1=CC=CC=C1)CCC > O=C(OC(C)(C)CC1=CC=CC=C1)CCC > InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 > SHSGYHAHMQLYRB-UHFFFAOYSA-N > 20080429 > Receptor Binding > Estrogen receptor competitive binding; IC50; Ki > rat > Rat uterine cytosol (RUC) estrogen receptor (ER) > inactive > 0 > None $$$$ 10 9 0 0 0 0 0 0 0