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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 1.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 1.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6499 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.4249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 1.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 0.3550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5901 -0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 0.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0436 -0.3550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6358 -1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -0.3550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2717 -1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -1.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 0.3550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8617 -0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 0.3550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3438 1.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9266 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 2.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 3.4394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 3.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 3.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 4.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 0.3406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4114 0.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -0.3741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5767 -1.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -1.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4019 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 -2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -0.3741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9074 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -3.4441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -3.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 -3.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -4.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 1.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 1.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6455 1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 1.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 2.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -0.3550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9906 -1.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -3.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 2 5 1 0 0 0 0 6 5 1 1 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 1 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 17 18 1 6 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 27 25 2 0 0 0 0 28 25 1 0 0 0 0 22 29 1 0 0 0 0 29 30 1 6 0 0 0 31 30 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 1 0 0 0 34 33 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 6 0 0 0 37 36 1 0 0 0 0 35 19 1 0 0 0 0 38 17 1 0 0 0 0 38 39 1 1 0 0 0 40 39 2 0 0 0 0 41 39 1 0 0 0 0 38 42 1 0 0 0 0 42 9 1 0 0 0 0 43 7 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 2 0 0 0 0 48 46 2 0 0 0 0 49 46 1 0 0 0 0 50 43 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 1 0 0 0 53 51 1 0 0 0 0 54 53 1 6 0 0 0 55 54 1 0 0 0 0 55 56 1 1 0 0 0 57 56 1 0 0 0 0 58 55 1 0 0 0 0 58 59 1 6 0 0 0 60 59 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 6 0 0 0 63 61 1 0 0 0 0 64 63 1 6 0 0 0 65 64 1 0 0 0 0 65 66 1 1 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 2 0 0 0 0 70 68 2 0 0 0 0 71 68 1 0 0 0 0 72 65 1 0 0 0 0 73 72 1 0 0 0 0 73 74 1 6 0 0 0 75 74 1 0 0 0 0 76 73 1 0 0 0 0 76 77 1 6 0 0 0 78 77 1 0 0 0 0 79 78 2 0 0 0 0 80 78 2 0 0 0 0 81 78 1 0 0 0 0 76 82 1 0 0 0 0 82 83 1 1 0 0 0 84 83 1 0 0 0 0 85 84 2 0 0 0 0 86 84 2 0 0 0 0 87 84 1 0 0 0 0 82 64 1 0 0 0 0 61 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 6 0 0 0 91 90 2 0 0 0 0 92 90 1 0 0 0 0 89 54 1 0 0 0 0 51 93 1 0 0 0 0 93 94 1 6 0 0 0 95 94 1 0 0 0 0 96 95 2 0 0 0 0 97 95 2 0 0 0 0 98 95 1 0 0 0 0 93 6 1 0 0 0 0 M END > DB06406 > drugbank > [H][C@]1(O[C@H]2[C@H](OC)[C@@H](OC)[C@]([H])(O[C@@H]3[C@@H](COS(O)(=O)=O)O[C@]([H])(O[C@H]4[C@H](OC)[C@@H](OC)[C@]([H])(O[C@@H]5[C@@H](COS(O)(=O)=O)O[C@H](OC)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)O[C@H]4C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)O[C@@H]2C(O)=O)O[C@H](COS(O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]1OC > InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-/m1/s1 > AJBMORBNKXNZSF-COSHMZDQSA-N > C38H64O49S7 > 1529.3 > 1528.056116659 > 42 > 158 > -8.99989736117424 > 128.26318674519592 > 0 > 9 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-{[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-bis(sulfooxy)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4,5-dimethoxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxane-2-carboxylic acid > -1.36 > -3.8454203193333347 > -2.78 > 1 > -9 > 5 > -9 > -2.68041479587795 > -3.064671497232249 > 676.7100000000005 > 273.26360000000005 > 35 > 0 > 2.55e+00 g/l > N-[(1R,3S,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropylindazole-3-carboxamide > 0 > DB06406 > investigational > Idraparinux > Idraparinux sodium $$$$