Marvin 01220915432D 40 44 0 0 0 0 999 V2000 -1.8010 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -2.9685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -4.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -3.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -3.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -4.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -4.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -4.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 -4.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -5.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -5.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -4.3976 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0713 -4.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -3.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -2.2541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3240 -2.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -3.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 -1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 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 14 15 1 0 0 0 0 17 15 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 25 22 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 2 0 0 0 0 33 36 2 0 0 0 0 7 37 1 0 0 0 0 7 38 2 0 0 0 0 7 39 2 0 0 0 0 28 40 1 0 0 0 0 40 34 1 0 0 0 0 M CHG 2 20 1 37 -1 M END > CHEBI:51491 > cascade yellow > 3 > 5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate > C27H21N3O9S > 563.53646 > 563.09985 > 0 > COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1 > InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3 > PTIUZRZHZRYCJE-UHFFFAOYSA-N $$$$