146382 -OEChem-10051722173D 72 76 0 1 0 0 0 0 0999 V2000 -3.0764 2.9091 -0.5391 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 2.9104 0.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 0.1470 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 0.1588 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 4.3822 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 4.3812 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 2.9552 -1.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.4218 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 2.9519 1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 2.4364 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 0.6326 0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4485 0.6197 -0.0165 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3664 -0.2894 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 -0.3120 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -1.5163 -0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1415 -1.5362 0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0353 0.5086 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 0.4907 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 -0.9587 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -0.9816 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -0.2284 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -0.2284 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -1.6512 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -1.6558 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 2.0462 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 2.0352 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 0.1744 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 -0.5138 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.5436 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 0.1461 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -2.7302 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -2.7413 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -2.7339 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -2.7396 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -2.7361 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -2.7391 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -2.7345 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.7373 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -2.4239 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 -2.4494 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 0.6431 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 1.2072 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 0.6334 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 1.1807 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6230 -0.9882 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 -1.5173 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.0207 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 -1.5352 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 2.0654 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 2.6091 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 2.0579 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 2.5888 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4530 -0.6068 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2879 0.4194 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9185 1.0724 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -0.7845 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -1.3174 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 0.3929 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4511 -1.3549 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -0.8059 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 0.3572 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 0.3879 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4484 -0.6389 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 1.0435 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -3.7170 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -3.7271 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 4.8378 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 4.8283 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -2.7349 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -2.7397 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -2.7318 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.7367 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 67 1 0 0 0 0 6 68 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > DB09534 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEAHZSUCFKFERC-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2=CC1=CC=C(C=C2C3CCC(CS(O)(=O)=O)(C2=O)C3(C)C)C=C1 > InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36) > HEAHZSUCFKFERC-UHFFFAOYSA-N > C28H34O8S2 > 562.69 > 562.169510403 > 8 > 72 > 59.63980284079506 > 1 > 2 > 0 > 0 > {3-[(4-{[7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptan-2-ylidene]methyl}phenyl)methylidene]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid > 0.37 > 4.100861718666666 > -4.99 > 1 > 5 > -2 > -0.4443537858220932 > -1.0463970592479317 > -5.013169511012951 > 142.88 > 143.55619999999993 > 6 > 0 > 5.71e-03 g/l > {3-[(4-{[7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]heptan-2-ylidene]methyl}phenyl)methylidene]-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid > 0 $$$$