66618610 -OEChem-05142404522D 45 46 0 1 0 0 0 0 0999 V2000 4.6168 0.0000 0.0000 K 0 4 0 0 0 0 0 0 0 0 0 0 7.8357 6.4041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 4.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 3.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1228 3.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 5.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 8.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 8.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 5.0951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 6.8078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 6.0951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4235 5.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.7861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8763 6.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8763 5.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 6.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 6.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 7.2595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5321 7.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 8.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 6.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 7.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 5.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 7.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 6.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 4.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 6.6713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 5.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 6.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 6.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 4.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 4.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 5.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 7.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 7.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6671 2.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 5.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 8.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 5.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 7.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 9.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 14 10 1 1 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 6 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 M RAD 1 1 2 M END > 66618610 > 1 > 645 > 7 > 3 > 5 > AAADceB7OABAQAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);/t9?,10-,11+,14-;/m1./s1 > BGLQCEQQNQMZMO-GJUCOGTPSA-N > 417.05226396 > C17H18KN2O6S > 417.5 > CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[K] > CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[K] > 149 > 417.05226396 > 0 > 27 > 3 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 14 10 5 11 28 6 13 18 6 20 19 3 21 23 8 21 24 8 23 25 8 24 26 8 25 27 8 26 27 8 $$$$