70617329 -OEChem-05052421182D 62 63 0 1 0 0 0 0 0999 V2000 8.3312 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 4.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8613 3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 7.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 8.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 9.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 6.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3312 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4651 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8671 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 3.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9972 2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9972 1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 8.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 8.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 3.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 2.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0840 0.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 1.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6129 4.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3994 3.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 7.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 8.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 7.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 7.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 48 1 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 53 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 32 1 0 0 0 0 5 61 1 0 0 0 0 6 33 1 0 0 0 0 6 62 1 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 10 9 1 1 0 0 0 9 16 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 M END > 70617329 > 1 > 532 > 9 > 6 > 7 > AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADDzhmAYyDoLABgCIAiDSCAACCAAgIAAIiIAOiMgPNiKGsRuEcCEk0BGZuYfQ8LcOoAABAAAYQABQAAKAADCgAAAAAAAAAA== > fumaric acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol > (E)-2-butenedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol > (E)-but-2-enedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol > (E)-but-2-enedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol > (E)-but-2-enedioic acid;(5S,6S)-6-[1-(4-methoxyphenyl)propan-2-ylamino]-5,6,7,8-tetrahydronaphthalene-1,2,5-triol > fumaric acid;(1S,2S)-2-[[2-(4-methoxyphenyl)-1-methyl-ethyl]amino]tetralin-1,5,6-triol > InChI=1S/C20H25NO4.C4H4O4/c1-12(11-13-3-5-14(25-2)6-4-13)21-17-9-7-16-15(19(17)23)8-10-18(22)20(16)24;5-3(6)1-2-4(7)8/h3-6,8,10,12,17,19,21-24H,7,9,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,17-,19-;/m0./s1 > MHCWQZOOJNJPJF-SPMRKCNWSA-N > 459.18931688 > C24H29NO8 > 459.5 > CC(CC1=CC=C(C=C1)OC)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O > CC(CC1=CC=C(C=C1)OC)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=C/C(=O)O)\C(=O)O > 157 > 459.18931688 > 0 > 33 > 2 > 1 > 1 > 0 > 0 > 2 > -1 > 1 5 255 > 11 1 6 14 15 8 14 19 8 15 18 8 16 20 3 18 21 8 19 22 8 21 22 8 23 24 8 23 25 8 24 26 8 25 27 8 26 28 8 27 28 8 10 9 5 $$$$