70116019 -OEChem-05052402552D 69 70 0 1 0 0 0 0 0999 V2000 1.6377 5.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 7.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 5.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 7.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 4.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 4.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 2.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 2.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 1.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 6.5919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2558 5.6409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9467 6.5919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4467 5.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3590 7.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6686 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 2.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2045 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 7.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 6.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 6.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 4.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 7.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 7.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 7.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 5.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8806 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2792 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 3.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5905 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1920 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6686 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2886 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6686 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0146 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4131 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5346 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 0.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2055 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9786 1.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 13 2 1 1 0 0 0 2 42 1 0 0 0 0 14 3 1 1 0 0 0 3 43 1 0 0 0 0 4 17 1 0 0 0 0 4 49 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 25 2 0 0 0 0 16 9 1 6 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 2 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 6 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 70116019 > 1 > 657 > 8 > 5 > 8 > AAADcfB7vAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABAAAAHgAQCAAADhThmAYzDoNABgCoAiDTPAACCAEgIAAJiAEOCIiPNjKEuRqOeCCnxhMbqAf49DoPQAABAAAIAACAAAIAABAAAAAAAAAAAA== > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid > 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-valeric acid > InChI=1S/C15H22O3.C8H12N4O5/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1 > UQEQVHUPRZZSOL-WKWWPMDXSA-N > 494.23766406 > C23H34N4O8 > 494.5 > CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N > CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N > 188 > 494.23766406 > 0 > 35 > 4 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 10 20 8 10 27 8 11 19 8 11 27 8 15 17 6 13 2 5 28 29 8 28 30 8 29 32 8 14 3 5 30 31 8 31 33 8 32 33 8 16 9 6 9 19 8 9 20 8 $$$$