null CDK 0224162158 null 62 70 0 0 0 0 0 0 0 0999 V2000 -3.8526 4.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 3.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 2.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 0.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -0.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -1.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -1.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2288 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7137 -0.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -2.0812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7438 -2.7486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5723 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -3.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 -4.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -3.8527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1416 -3.0457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5285 -2.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 -1.6687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1959 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9496 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6170 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5308 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7771 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 -2.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5393 -3.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3239 -3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4954 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8823 -1.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5831 -4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -5.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0247 -5.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 -5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9808 -4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3677 -4.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -2.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -2.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -3.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -3.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -3.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -2.1282 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 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 6 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 3 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 10 1 6 0 0 0 20 21 1 0 0 0 0 21 8 1 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 2 0 0 0 0 25 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 24 1 0 0 0 0 30 31 1 0 0 0 0 31 20 1 0 0 0 0 31 32 1 6 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 35 38 1 0 0 0 0 29 39 1 6 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 28 45 1 6 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 45 1 0 0 0 0 23 51 1 6 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 56 1 0 0 0 0 61 62 1 0 0 0 0 62 54 1 0 0 0 0 M END > CHEBI:94101 > (3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester > 2 > C48H40N4O9S > 848.920 > 848.25160 > 0 > COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8 > InChI=1S/C48H40N4O9S/c1-59-26-27-60-47(58)51-36-24-19-29(12-10-11-25-53)28-34(36)48(45(51)57)38(43(55)50-46-49-35-17-8-9-18-37(35)62-46)40-44(56)61-41(31-15-6-3-7-16-31)39(30-13-4-2-5-14-30)52(40)42(48)32-20-22-33(54)23-21-32/h2-9,13-24,28,38-42,53-54H,11,25-27H2,1H3,(H,49,50,55)/t38-,39-,40-,41+,42+,48-/m0/s1 > UEOBAWISWUMQRS-ZIOZGJSESA-N > LSM-4707 $$$$