CDK 1030232202 59 65 0 0 0 0 0 0 0 0999 V2000 4.2867 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8578 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8578 -2.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -2.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -5.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 26 22 1 0 0 0 0 27 23 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 31 1 0 0 0 0 32 27 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 37 31 1 0 0 0 0 32 38 1 6 0 0 0 39 32 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 45 37 1 0 0 0 0 37 46 1 1 0 0 0 39 47 1 6 0 0 0 40 48 2 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 43 53 2 0 0 0 0 45 54 1 6 0 0 0 46 55 1 0 0 0 0 49 56 1 0 0 0 0 53 57 1 0 0 0 0 56 58 2 0 0 0 0 56 59 1 0 0 0 0 7 12 1 0 0 0 0 11 16 1 0 0 0 0 14 20 1 0 0 0 0 35 40 1 0 0 0 0 39 45 1 0 0 0 0 42 49 1 0 0 0 0 44 53 1 0 0 0 0 M END > CHEBI:220954 > Adxanthromycin > 2 > (10S)-10-[(9S)-3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid > C42H40O17 > 816.765 > 816.22655 > 0 > O=C1C2=C(O)C(=CC=C2[C@](OO[C@]3(C4=C(C(=O)C5=C3C=CC(=C5O)C)C(=C(C(=O)O)C(=C4)O)C)C)(C)C6=C1C(=C(C(=O)O)C(=C6)O[C@H]7O[C@H]([C@H](O)[C@@H]([C@@H]7O)O)CO)C)C > InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33-,36-,37-,40-,41+,42+/m0/s1 > JQXRWMLDLWYXKW-XUSXOZRFSA-N $$$$