Mrv1909 07102021182D 74 76 0 0 0 0 999 V2000 0.0335 -5.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 3.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -5.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 2.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -3.3467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3954 0.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4624 -4.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0335 1.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1769 -2.9342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3954 1.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1099 4.4908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8244 4.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0335 -0.8717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3954 4.0783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0335 -1.6967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4624 -3.3467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6810 2.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7480 -0.4592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8244 3.2533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4624 -0.8717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5389 2.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -4.5842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0335 0.7783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3954 3.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7480 -2.1092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7480 -4.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 2.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -3.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -5.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 3.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 5.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 4.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -0.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 4.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 3.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -0.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -5.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -4.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -2.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -1.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8914 -2.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 1.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -3.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -2.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 4.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 3.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 3.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -2.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -3.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 1.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -0.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 3.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -4.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 1.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 4 0 0 0 6 2 1 4 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 9 18 1 0 0 0 0 18 11 1 0 0 0 0 10 19 1 0 0 0 0 19 12 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 29 5 2 0 0 0 0 9 29 1 0 0 0 0 30 6 2 0 0 0 0 10 30 1 0 0 0 0 31 3 1 0 0 0 0 32 4 1 0 0 0 0 33 5 1 0 0 0 0 34 6 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 42 23 2 0 0 0 0 43 23 1 0 0 0 0 44 24 2 0 0 0 0 45 24 1 0 0 0 0 25 46 1 0 0 0 0 7 47 1 0 0 0 0 25 47 1 0 0 0 0 8 48 1 0 0 0 0 26 48 1 0 0 0 0 18 49 1 0 0 0 0 28 49 1 0 0 0 0 19 50 1 0 0 0 0 27 50 1 0 0 0 0 20 51 1 0 0 0 0 26 51 1 0 0 0 0 21 52 1 0 0 0 0 27 52 1 0 0 0 0 22 53 1 0 0 0 0 28 53 1 0 0 0 0 7 55 1 1 0 0 0 8 56 1 6 0 0 0 9 57 1 6 0 0 0 10 58 1 1 0 0 0 11 59 1 6 0 0 0 12 60 1 1 0 0 0 13 61 1 6 0 0 0 14 62 1 1 0 0 0 15 63 1 1 0 0 0 16 64 1 1 0 0 0 17 65 1 6 0 0 0 18 66 1 1 0 0 0 19 67 1 6 0 0 0 20 68 1 6 0 0 0 21 69 1 6 0 0 0 22 70 1 1 0 0 0 25 71 1 1 0 0 0 26 72 1 6 0 0 0 27 73 1 6 0 0 0 28 74 1 1 0 0 0 M CHG 1 54 1 M END > BMOL0000017 > drugbank > [Na+].[H][C@]1(O)O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C(O)=O)[C@]([H])(O[C@@]3([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]4([H])O)[C@]3([H])N=C(C)O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O > InChI=1S/C28H44N2O23.Na/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43;/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45);/q;+1/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-;/m0./s1 > YWIVKILSMZOHHF-ZPBDKNEGSA-N > C28H44N2NaO23 > 799.64 > 799.22270638 > 25 > 98 > -1.925740834861926 > 71.09269171393603 > 0 > 14 > 1 > 0 > sodium (2R,3R,4R,5S,6S)-6-{[(2R,3S,4S,5R,6S)-2-{[(2R,3R,4S,5S,6S)-2-carboxy-6-{[(2S,3S,4S,5R,6S)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.51 > -6.541359212333334 > -1.20 > 1 > -2 > 4 > -2 > 3.423586850737006 > 2.8190846909710277 > -3.948743443381113 > 406.69000000000017 > 156.14410000000007 > 12 > 0 > 4.93e+01 g/l > ethane > 0 $$$$