70398367 -OEChem-04262411312D 72 72 0 1 0 0 0 0 0999 V2000 1.7690 4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 14.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 12.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7690 4.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 8.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 8.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 9.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 7.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 8.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 11.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 12.9066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9705 10.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 10.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 11.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 11.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 13.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 13.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 4.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 4.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 8.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 8.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 9.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 7.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 6.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 7.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 9.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 9.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 8.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 12.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 10.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 10.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 11.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 11.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 13.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 13.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 12.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 14.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 44 1 0 0 0 0 14 2 1 6 0 0 0 2 45 1 0 0 0 0 15 3 1 6 0 0 0 3 46 1 0 0 0 0 16 4 1 1 0 0 0 4 47 1 0 0 0 0 5 17 1 0 0 0 0 5 52 1 0 0 0 0 6 19 1 0 0 0 0 6 53 1 0 0 0 0 7 20 1 0 0 0 0 7 54 1 0 0 0 0 8 33 1 0 0 0 0 8 72 1 0 0 0 0 9 33 2 0 0 0 0 12 10 1 6 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 35 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 16 1 0 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 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 31 2 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > 70398367 > 1 > 465 > 10 > 9 > 9 > AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAQCAAADXzhmAYyCILAAgCIAiDSCAACAAAgAAAIiIEIAIgLMDKAlRCEYAAn0AGZiAf4+PeOwAAAAAAAAADCgAKUABCgAAAAAAAAAA== > (1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propanoic acid > (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid > (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid > (1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid > (1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol;2-[4-(2-methylpropyl)phenyl]propanoic acid > (1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-methylol-cyclohexane-1,2,3,4-tetrol;2-(4-isobutylphenyl)propionic acid > InChI=1S/C13H18O2.C10H21NO7/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h4-7,9-10H,8H2,1-3H3,(H,14,15);5-9,11-18H,1-4H2/t;6-,7-,8+,9-,10-/m.0/s1 > QKCGQPADBZQCMK-IHJVAYMGSA-N > 473.26248182 > C23H39NO9 > 473.6 > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO > 191 > 473.26248182 > 0 > 33 > 5 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 11 1 6 12 10 6 14 2 6 23 28 8 23 29 8 26 30 8 26 31 8 27 32 3 28 30 8 29 31 8 15 3 6 16 4 5 $$$$