70560474 -OEChem-05062404342D 46 46 0 1 0 0 0 0 0999 V2000 2.0873 6.1744 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 3.9019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 11.0819 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 4.6168 8.5798 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 5.1707 1.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 0.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1228 1.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 5.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 6.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 2.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 4.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 3.5929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4235 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 2.2839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8763 3.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8763 2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 4.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 4.7573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5321 4.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 5.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 3.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 4.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 3.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 4.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 1.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 3.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 4.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 4.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 2.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 4.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 5.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6671 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 3.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 5.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 2.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 6.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 24 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 46 1 0 0 0 0 M RAD 2 3 2 4 2 M END > 70560474 > 1 > 686 > 7 > 3 > 5 > AAADceB7ODBAEAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgRQCAABrSjF2ASyCIPAAgiIAiHSGAACAABgABQIiIGIAKgKYD6olTGUYAAm9gG4iheYyOCOgAAAAAAAgAAAAAAAAAEAAAAAAAAAAA== > InChI=1S/C17H17BrN2O6S.2Na/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18;;/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26);;/t9?,10?,11?,14-;;/m1../s1 > PLLFSALYBOQBPG-RJZWYEPWSA-N > 501.97861 > C17H17BrN2Na2O6S > 503.3 > CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C.[Na].[Na] > CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C.[Na].[Na] > 149 > 501.97861 > 0 > 29 > 1 > 3 > 0 > 0 > 0 > 3 > -1 > 1 5 255 > 16 12 3 13 30 6 15 20 3 22 24 3 23 25 8 23 26 8 25 27 8 26 28 8 27 29 8 28 29 8 $$$$