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C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 -8.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -11.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -11.8609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2063 -12.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -13.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -12.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7607 -13.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -11.7214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0020 -12.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 20 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 6 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 6 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 1 0 0 0 43 41 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 1 0 0 0 53 56 1 0 0 0 0 56 57 2 0 0 0 0 43 58 1 0 0 0 0 58 59 1 1 0 0 0 58 60 1 0 0 0 0 60 39 1 0 0 0 0 60 61 1 6 0 0 0 36 62 1 0 0 0 0 62 63 2 0 0 0 0 26 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 68 67 1 0 0 0 0 24 68 1 0 0 0 0 68 69 1 6 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 73 72 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 76 1 6 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 79 78 1 0 0 0 0 79 80 1 6 0 0 0 81 80 1 0 0 0 0 81 82 1 1 0 0 0 81 83 1 0 0 0 0 84 83 1 0 0 0 0 84 85 1 6 0 0 0 85 86 1 0 0 0 0 87 86 1 1 0 0 0 87 88 1 0 0 0 0 89 88 1 0 0 0 0 89 90 1 1 0 0 0 91 89 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 95 87 1 0 0 0 0 95 96 1 6 0 0 0 97 96 1 0 0 0 0 97 98 1 6 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 101100 1 0 0 0 0 101102 1 6 0 0 0 103101 1 0 0 0 0 103104 1 1 0 0 0 103105 1 0 0 0 0 105 97 1 0 0 0 0 105106 1 6 0 0 0 107 84 1 0 0 0 0 107108 1 1 0 0 0 107109 1 0 0 0 0 109110 1 6 0 0 0 109111 1 0 0 0 0 111 81 1 0 0 0 0 111112 1 1 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113115 2 0 0 0 0 79116 1 0 0 0 0 116117 1 0 0 0 0 116118 1 0 0 0 0 119116 1 0 0 0 0 75119 1 0 0 0 0 119120 1 1 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 123122 1 0 0 0 0 73123 1 0 0 0 0 123124 1 6 0 0 0 123125 1 0 0 0 0 125 70 1 0 0 0 0 125126 1 1 0 0 0 125127 1 0 0 0 0 128127 1 0 0 0 0 24128 1 0 0 0 0 128129 1 1 0 0 0 130 8 1 0 0 0 0 130131 1 6 0 0 0 132130 1 0 0 0 0 4132 1 0 0 0 0 132133 1 6 0 0 0 134133 1 0 0 0 0 134135 1 6 0 0 0 134136 1 0 0 0 0 137136 1 0 0 0 0 137138 1 1 0 0 0 138139 1 0 0 0 0 140137 1 0 0 0 0 140141 1 6 0 0 0 140142 1 0 0 0 0 142143 1 1 0 0 0 142144 1 0 0 0 0 144134 1 0 0 0 0 144145 1 6 0 0 0 2146 1 0 0 0 0 147146 1 0 0 0 0 147148 1 6 0 0 0 148149 1 0 0 0 0 150147 1 0 0 0 0 150151 1 1 0 0 0 150152 1 0 0 0 0 152 2 1 0 0 0 0 152153 1 6 0 0 0 M END > DB17240 > drugbank > [H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC(=O)[C@]34C[C@H](OC(=O)C(\CO)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\CO)=C\CC[C@@](C)(O)C=C)[C@H](O)[C@H]5O)C=C)C(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@]6([H])CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O)[C@@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O > InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1 > HKEDBKXRDHFCFB-LUAQNYIXSA-N > C98H155NO46 > 2083.279 > 2081.982026515 > 43 > 300 > 0.10013167934375444 > 215.54829875310872 > 0 > 25 > 0 > 0 > (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > 0.95 > -3.504905017333333 > -3.00 > 1 > 0 > 13 > 0 > 11.934320964885247 > 11.560055308214757 > -3.6859093633119078 > 731.9700000000004 > 490.93759999999963 > 38 > 0 > 2.08e+00 g/l > (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > DB17240 > investigational > Avicin D > Elliptoside e $$$$