73603991 -OEChem-05042400372D 97107 0 1 0 0 0 0 0999 V2000 13.9276 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0616 -3.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 -2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7964 -0.4133 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.1203 -3.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 3.3696 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5206 0.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4635 -2.1503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3295 -2.6503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4635 -1.1503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3295 -0.6503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1955 -2.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4917 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1955 -1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1386 -0.8854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7265 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5507 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -3.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8774 0.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0616 -2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7929 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1876 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 -2.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5367 -4.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 1.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9932 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8266 2.7442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1042 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4929 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 3.0330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5060 -4.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 3.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 3.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 4.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 3.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7936 -2.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 4.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 4.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7274 -1.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7325 -1.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 -2.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4707 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3425 -1.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -1.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4076 -0.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5517 -0.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5344 -4.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1387 0.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2592 0.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8876 1.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -2.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 -5.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 0.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4676 -3.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 -4.9766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 1.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0120 2.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 3.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -1.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 2.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 3.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 2.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 4.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 4.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 4.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4836 -3.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3305 -2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1036 -2.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -2.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 5.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 4.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 4.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 4.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 0.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 47 1 0 0 0 0 2 24 2 0 0 0 0 3 33 1 0 0 0 0 3 90 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 50 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 11 7 1 6 0 0 0 7 22 1 0 0 0 0 7 63 1 0 0 0 0 8 31 1 0 0 0 0 8 40 1 0 0 0 0 8 45 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 81 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 1 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 1 0 0 0 14 53 1 0 0 0 0 15 19 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 26 1 0 0 0 0 19 62 1 1 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 25 2 0 0 0 0 21 64 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 25 67 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 68 1 0 0 0 0 28 36 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 37 1 6 0 0 0 29 38 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 31 35 1 0 0 0 0 31 71 1 1 0 0 0 32 39 2 0 0 0 0 33 41 2 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 42 1 0 0 0 0 35 44 1 1 0 0 0 35 46 1 0 0 0 0 36 73 1 0 0 0 0 37 40 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 39 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 50 1 0 0 0 0 44 49 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 48 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 48 2 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 51 95 1 0 0 0 0 51 96 1 0 0 0 0 51 97 1 0 0 0 0 M END > 73603991 > 1 > 1660 > 9 > 3 > 6 > AAADcfB/uAAAAAAAAAAAAAAAAAAAAWLFiwAwYMGDAAAAAFiBQAAAHgAQCAAAD6zBmAYyzoPABgCIAiTSSACCAAAhIgAIiAEObMgIJjrC8ZOEcAhm0BnI+UeY2fOfqAACAgAKAADQAASECDQAAAAAAAAAAA== > methyl (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate > (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]heneicosa-3,5,7,14-tetraene-18-carboxylic acid methyl ester > methyl (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate > methyl (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate > methyl (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-12-ethyl-10-methoxycarbonyl-5-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate > (1R,9R,11R,16R,18R,21S)-11-[(1R,12R,19S)-10-carbomethoxy-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]heneicosa-3,5,7,14-tetraene-18-carboxylic acid methyl ester > InChI=1S/C42H46N4O5/c1-4-38-11-7-16-45-18-15-40(36(38)45)27-19-24(32(47)20-30(27)43-33(40)25(21-38)34(48)50-2)31-23-41-26-9-5-6-10-29(26)44-42(41)14-13-39(22-28(42)35(49)51-3)12-8-17-46(31)37(39)41/h5-12,19-20,28,31,36-37,43-44,47H,4,13-18,21-23H2,1-3H3/t28-,31+,36-,37-,38-,39+,40-,41+,42+/m0/s1 > NDMDKGFUSZTFFJ-YKNRIZOKSA-N > 5.5 > 686.34682058 > C42H46N4O5 > 686.8 > CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)C6CC78C9N6CC=CC91CCC7(C(C1)C(=O)OC)NC1=CC=CC=C81)O)C(=O)OC > CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)[C@H]6C[C@@]78[C@H]9N6CC=C[C@]91CC[C@]7([C@@H](C1)C(=O)OC)NC1=CC=CC=C81)O)C(=O)OC > 103 > 686.34682058 > 0 > 51 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 15 5 12 52 6 13 21 6 14 24 5 19 62 5 20 22 8 20 27 8 22 28 8 26 30 8 26 33 8 27 34 8 28 36 8 29 37 6 30 32 8 31 71 5 32 39 8 33 41 8 34 36 8 35 44 5 39 41 8 11 7 6 $$$$