5476758 -OEChem-04262405422D 94102 0 1 0 0 0 0 0999 V2000 6.3384 -4.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 -4.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0088 4.6384 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.3728 1.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -3.6249 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0094 0.6655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 3.8565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.4098 2.8816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1601 2.4608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.6228 4.1789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1624 2.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3918 3.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7131 4.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5088 2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 4.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8341 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 2.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9228 2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3946 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7862 5.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -0.4343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7409 -2.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8647 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -2.8192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8295 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -2.6637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8964 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -3.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1914 -3.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -0.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -3.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8777 -3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6243 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -5.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0901 3.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3127 2.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6129 2.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1627 4.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6634 1.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9638 3.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7255 3.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3310 4.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7709 4.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1468 5.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 4.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7499 5.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 5.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 4.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 3.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8202 1.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9758 4.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3765 5.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5966 6.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -2.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 -0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 -3.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 2.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 -1.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2861 -0.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 1.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -4.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -4.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 1.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -3.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -4.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -4.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0035 -4.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -1.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0368 -3.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 -2.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2118 -2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 1.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -5.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -6.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -5.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 46 1 0 0 0 0 2 36 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 4 63 1 0 0 0 0 5 28 1 0 0 0 0 5 35 1 0 0 0 0 5 39 1 0 0 0 0 6 30 1 0 0 0 0 6 38 1 0 0 0 0 6 80 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 47 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 48 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 49 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 21 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 68 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 23 33 1 0 0 0 0 23 67 1 0 0 0 0 24 27 2 0 0 0 0 24 69 1 0 0 0 0 25 31 2 0 0 0 0 25 71 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 26 70 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 34 2 0 0 0 0 31 77 1 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 35 1 0 0 0 0 33 40 2 0 0 0 0 34 37 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 37 38 1 0 0 0 0 37 41 2 0 0 0 0 38 42 2 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 43 1 0 0 0 0 40 84 1 0 0 0 0 41 44 1 0 0 0 0 41 85 1 0 0 0 0 42 45 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 45 2 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 M END > 5476758 > 1 > 1190 > 4 > 2 > 4 > AAADcfB/sAAAAAAAAAAAAAAAAAAAAWLAAAA8ePECBYAYAFix/gAAHgAQAAAADSjBngYyyPPJlACoAyTyTACCgCAhAiAImSE4ZJgIIPrA0ZGEIAhmkADIyAeY2fKOwAAAQAACAACQAASAAAQAAAAAAAAAAA== > methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate > (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid methyl ester > methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate > methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate > methyl (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate > (15E)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid methyl ester > InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6- > MTARGWPMLJBYNG-UMDHDWCXSA-N > 6.5 > 616.37772679 > C40H48N4O2 > 616.8 > CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC > CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC > 64.4 > 616.37772679 > 0 > 46 > 0 > 8 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 10 16 3 14 17 8 17 19 8 19 20 8 19 25 8 20 24 8 22 27 3 23 29 3 24 27 8 25 31 8 26 36 3 27 31 8 28 32 3 7 3 3 30 34 8 34 37 8 37 38 8 37 41 8 38 42 8 4 14 8 4 20 8 41 44 8 42 45 8 44 45 8 6 30 8 6 38 8 8 11 3 9 12 3 $$$$