9941444 -OEChem-04262402512D 143150 0 1 0 0 0 0 0999 V2000 6.3100 -4.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 -1.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 -0.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8022 0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -2.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 -0.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -2.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 1.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -5.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 2.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 4.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2041 5.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -2.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4049 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -3.6648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7987 -3.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 -2.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 -2.5899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7400 -3.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 0.4101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3100 -4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -4.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 -0.5899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4098 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 2.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3381 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 1.9101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6060 -5.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 -3.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2041 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 3.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 3.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3381 -4.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3381 -5.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3381 3.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 4.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -6.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 3.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2041 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 5.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3381 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9361 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9361 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 6.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 6.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6682 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5342 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5342 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4002 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4002 2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2663 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2663 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -1.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -2.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -3.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 -4.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 -4.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 -3.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 -2.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 -3.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 -4.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1429 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0090 -0.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4710 2.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7366 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -5.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 2.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0090 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0691 -5.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 -2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2200 3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6841 1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0826 2.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -4.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -5.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 3.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8614 3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4720 -6.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8750 -3.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 0.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8750 -5.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5501 3.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9486 4.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -6.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -6.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 2.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6671 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 -1.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 4.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1260 5.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7275 4.8024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 5.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0701 1.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4731 -0.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 6.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 7.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 7.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2041 6.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7410 5.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2697 -0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0667 -0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9973 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4002 -0.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4002 3.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8032 0.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8032 2.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 1 29 1 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 29 2 0 0 0 0 5 31 2 0 0 0 0 6 34 2 0 0 0 0 7 41 2 0 0 0 0 8 43 2 0 0 0 0 9 68 1 0 0 0 0 9 71 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 11 87 1 0 0 0 0 12 26 1 0 0 0 0 12 31 1 0 0 0 0 12 89 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 94 1 0 0 0 0 14 29 1 0 0 0 0 14 46 1 0 0 0 0 14 95 1 0 0 0 0 15 32 1 0 0 0 0 15 41 1 0 0 0 0 15 97 1 0 0 0 0 16 37 1 0 0 0 0 16 43 1 0 0 0 0 16106 1 0 0 0 0 17 59 1 0 0 0 0 17 62 1 0 0 0 0 17124 1 0 0 0 0 18 57 1 0 0 0 0 18131 1 0 0 0 0 18132 1 0 0 0 0 19 63 1 0 0 0 0 19135 1 0 0 0 0 19136 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 78 1 6 0 0 0 21 22 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 23 1 0 0 0 0 22 81 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 84 1 0 0 0 0 27 30 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 33 1 1 0 0 0 28 34 1 0 0 0 0 28 88 1 0 0 0 0 30 38 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 32 36 1 1 0 0 0 32 90 1 0 0 0 0 33 44 2 0 0 0 0 33 45 1 0 0 0 0 35 40 1 6 0 0 0 35 43 1 0 0 0 0 35 91 1 0 0 0 0 36 47 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 1 0 0 0 37 96 1 0 0 0 0 38 50 1 0 0 0 0 38 98 1 0 0 0 0 39 51 2 0 0 0 0 39 99 1 0 0 0 0 40 49 1 0 0 0 0 40100 1 0 0 0 0 40101 1 0 0 0 0 42 48 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 44 52 1 0 0 0 0 44104 1 0 0 0 0 45 53 2 0 0 0 0 45105 1 0 0 0 0 46 57 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 47 60 2 0 0 0 0 47 61 1 0 0 0 0 48 55 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 49 56 1 0 0 0 0 49 59 2 0 0 0 0 50 54 2 0 0 0 0 50111 1 0 0 0 0 51 54 1 0 0 0 0 51112 1 0 0 0 0 52 58 2 0 0 0 0 52113 1 0 0 0 0 53 58 1 0 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 55 63 1 0 0 0 0 55116 1 0 0 0 0 55117 1 0 0 0 0 56 62 1 0 0 0 0 56 64 2 0 0 0 0 57118 1 0 0 0 0 57119 1 0 0 0 0 58120 1 0 0 0 0 59121 1 0 0 0 0 60 65 1 0 0 0 0 60122 1 0 0 0 0 61 66 2 0 0 0 0 61123 1 0 0 0 0 62 67 2 0 0 0 0 63125 1 0 0 0 0 63126 1 0 0 0 0 64 69 1 0 0 0 0 64127 1 0 0 0 0 65 68 2 0 0 0 0 65128 1 0 0 0 0 66 68 1 0 0 0 0 66129 1 0 0 0 0 67 70 1 0 0 0 0 67130 1 0 0 0 0 69 70 2 0 0 0 0 69133 1 0 0 0 0 70134 1 0 0 0 0 71 72 1 0 0 0 0 71137 1 0 0 0 0 71138 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 73139 1 0 0 0 0 74 76 2 0 0 0 0 74140 1 0 0 0 0 75 77 2 0 0 0 0 75141 1 0 0 0 0 76 77 1 0 0 0 0 76142 1 0 0 0 0 77143 1 0 0 0 0 M END > 9941444 > 1 > 1940 > 11 > 9 > 18 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAAwYMGDAAAAAFgB9AAAHgAQAAAADDzhngY8zvPJlACoAzV3XACCiCAxIiAI2aG+bJkOZvLEtbufOCjm1hHY6Ae6yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-6-[(4-benzyloxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate > N-(2-aminoethyl)carbamic acid [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-20-yl] ester > [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate > [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate > [(3S,6S,9S,12R,15S,18S,20R)-9-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-azanylethyl)carbamate > N-(2-aminoethyl)carbamic acid [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-6-(4-benzoxybenzyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-15-phenyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-20-yl] ester > InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1 > VMZMNAABQBOLAK-DBILLSOUSA-N > 4.7 > 1046.50142372 > C58H66N10O9 > 1047.2 > C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN > C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN > 281 > 1046.50142372 > 0 > 77 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 22 1 6 17 59 8 17 62 8 20 78 6 26 27 5 28 33 5 30 38 8 30 39 8 32 36 5 33 44 8 33 45 8 35 40 6 37 42 5 38 50 8 39 51 8 44 52 8 45 53 8 47 60 8 47 61 8 49 56 8 49 59 8 50 54 8 51 54 8 52 58 8 53 58 8 56 62 8 56 64 8 60 65 8 61 66 8 62 67 8 64 69 8 65 68 8 66 68 8 67 70 8 69 70 8 72 73 8 72 74 8 73 75 8 74 76 8 75 77 8 76 77 8 $$$$