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6.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4977 6.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8237 6.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9208 6.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8459 7.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6698 6.5978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3438 7.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7447 5.7762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4936 5.4303 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 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 14 13 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 30 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 27 1 0 0 0 0 68 69 1 1 0 0 0 70 68 1 0 0 0 0 22 70 1 0 0 0 0 70 71 1 6 0 0 0 72 19 1 0 0 0 0 72 73 1 6 0 0 0 74 72 1 0 0 0 0 14 74 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 78 77 1 0 0 0 0 78 79 1 6 0 0 0 80 78 1 0 0 0 0 80 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 80 85 1 0 0 0 0 85 86 1 1 0 0 0 85 87 1 0 0 0 0 76 87 1 0 0 0 0 85 88 1 0 0 0 0 88 89 1 6 0 0 0 88 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 76 94 1 1 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 97 11 1 0 0 0 0 4 97 1 0 0 0 0 97 98 1 6 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 2102 1 0 0 0 0 103102 1 0 0 0 0 103104 1 1 0 0 0 104105 1 0 0 0 0 106103 1 0 0 0 0 106107 1 1 0 0 0 106108 1 0 0 0 0 108109 1 1 0 0 0 108110 1 0 0 0 0 110 2 1 0 0 0 0 110111 1 6 0 0 0 M END > DB16948 > drugbank > [H][C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]3[C@@H](CO)O[C@@]([H])(O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1 > QPJBWNIQKHGLAU-IQZHVAEDSA-N > C73H131N3O31 > 1546.841 > 1545.87665445 > 31 > 238 > -0.9999935774090812 > 168.81466566220047 > 0 > 20 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.12 > 1.9808807506666628 > -3.89 > 1 > -1 > 5 > -1 > 11.577076642728505 > 2.8020197059253444 > -3.6786211370289137 > 540.58 > 376.0034999999998 > 52 > 0 > 1.98e-01 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 > DB16948 > investigational > Ganglioside GM1 > Ganglioside gm1 (d18:1/18:0); Monosialotetrahexosyl ganglioside (GM1); Monosialotetrahexosylganglioside; Monosialotetrahexosylganglioside (d18:1/18:0); Porcine GM1 ganglioside $$$$