71752962 -OEChem-04192407282D 127134 0 1 0 0 0 0 0999 V2000 13.5803 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8477 4.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5909 3.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3830 2.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9502 8.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8674 0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9059 7.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5849 9.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 4.3836 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 14.2333 5.3842 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 14.1682 10.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8809 10.5962 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.6936 4.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0681 4.1893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3569 3.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6078 4.6896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8967 3.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3085 5.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2712 3.1060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0302 6.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8650 5.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6660 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9444 6.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7315 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5284 3.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8172 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6398 3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7413 7.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1843 5.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9968 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5699 6.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3668 8.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2811 7.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8973 8.9341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8893 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 8.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1897 9.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8536 8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3340 2.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0580 8.7570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7202 10.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5886 9.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7639 11.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9283 8.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0576 8.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4126 11.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 11.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 10.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4892 9.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3253 12.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1734 11.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8985 7.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 9.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1798 13.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1101 12.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9131 10.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 7.1108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4030 7.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8054 4.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4393 4.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8847 6.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 6.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8777 2.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6318 5.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2825 5.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0477 1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2134 2.6404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9231 2.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1467 4.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 3.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4024 2.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1349 7.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2626 4.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3759 5.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7740 5.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9927 6.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5361 2.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5820 1.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4576 1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1763 6.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6858 7.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4372 8.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7594 0.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8053 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6809 0.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9192 2.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7948 2.3565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7489 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9524 7.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0628 9.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1351 9.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7639 10.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0924 11.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3410 11.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7994 7.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5348 8.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0572 8.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7824 8.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9151 11.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2856 10.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7652 12.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7273 11.3363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5138 7.4456 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 15.2716 8.0164 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 15.1408 6.9505 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 7.9342 9.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 8.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1347 13.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6257 12.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 10.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 10.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 9.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 8.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 1 0 0 0 1 41 1 0 0 0 0 23 2 1 6 0 0 0 2 82 1 0 0 0 0 3 33 1 0 0 0 0 3 46 1 0 0 0 0 4 33 2 0 0 0 0 5 39 1 0 0 0 0 5 51 1 0 0 0 0 6 41 2 0 0 0 0 7 44 1 0 0 0 0 7 59 1 0 0 0 0 8 44 2 0 0 0 0 9 64 1 0 0 0 0 9124 1 0 0 0 0 10 65 1 0 0 0 0 10125 1 0 0 0 0 11 66 1 0 0 0 0 11126 1 0 0 0 0 12 67 1 0 0 0 0 12127 1 0 0 0 0 13 66 2 0 0 0 0 14 67 2 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 16 35 1 0 0 0 0 17 43 1 0 0 0 0 17 54 1 0 0 0 0 17101 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 6 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 68 1 1 0 0 0 21 25 1 0 0 0 0 21 28 1 1 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 69 1 6 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 26 29 1 0 0 0 0 26 34 2 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 36 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 37 2 0 0 0 0 30 32 2 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 34 38 1 0 0 0 0 34 81 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 39 1 0 0 0 0 37 89 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 6 0 0 0 41 45 1 0 0 0 0 42 47 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 48 2 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 49 1 0 0 0 0 47 52 1 0 0 0 0 47 98 1 1 0 0 0 48 50 1 0 0 0 0 48 53 1 0 0 0 0 49 99 1 0 0 0 0 49100 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52 56 2 0 0 0 0 52107 1 0 0 0 0 53 54 1 0 0 0 0 53 57 2 0 0 0 0 54 58 2 0 0 0 0 55 56 1 0 0 0 0 55108 1 0 0 0 0 55109 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 57110 1 0 0 0 0 58 62 1 0 0 0 0 58111 1 0 0 0 0 59112 1 0 0 0 0 59113 1 0 0 0 0 59114 1 0 0 0 0 60 63 1 0 0 0 0 60115 1 0 0 0 0 60116 1 0 0 0 0 61 62 2 0 0 0 0 61117 1 0 0 0 0 62118 1 0 0 0 0 63119 1 0 0 0 0 63120 1 0 0 0 0 63121 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64122 1 0 0 0 0 65 67 1 0 0 0 0 65123 1 0 0 0 0 M ISO 3 112 2 113 2 114 2 M END > 71752962 > 1 > 1820 > 17 > 6 > 13 > AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLFgAAwYMECAAAWAFiB9AAAHgAQCAAAD3zhngYyzvPJlgCoAyTyTAKCiCAhIiAImSF+bJgPNv7E9ZuGcChn8Bnb6Af72fOfqAACAgAKAABQgAYECBSgAAAAAAAAAA== > 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate > (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-[oxo(trideuteriomethoxy)methyl]-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;2,3-dihydroxybutanedioic acid > 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate > 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate > 2,3-bis(oxidanyl)butanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate > (1R,9R,10S,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester;tartaric acid > InChI=1S/C45H54N4O8.C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39-,42+,43+,44-,45-;/m0./s1/i6D3; > UUHYRRXICWUZHW-VAPKLUNCSA-N > 931.42943284 > C49H60N4O14 > 932.0 > CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O > [2H]C([2H])([2H])OC(=O)[C@@]1(C[C@H]2CN(CC(=C2)CC)CC3=C1NC4=CC=CC=C34)C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC.C(C(C(=O)O)O)(C(=O)O)O > 249 > 931.42943284 > 0 > 67 > 8 > 2 > 0 > 0 > 3 > 2 > -1 > 1 5 255 > 25 1 5 65 10 3 17 43 8 17 54 8 19 24 6 23 2 6 20 68 5 21 28 5 22 69 6 26 29 8 26 34 8 29 37 8 34 38 8 37 39 8 38 39 8 40 44 6 43 48 8 47 98 5 48 53 8 53 54 8 53 57 8 54 58 8 57 61 8 58 62 8 61 62 8 64 9 3 $$$$