49863547 -OEChem-04262415182D 127132 0 1 0 0 0 0 0999 V2000 14.7045 -1.4859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3608 -2.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -1.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4992 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9935 -5.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -4.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 0.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4204 -3.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3299 -5.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2763 -2.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7497 -1.6544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4365 -0.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7492 -2.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 4.2249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0321 -3.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3001 -4.8984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0720 -3.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -4.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0435 -1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9826 -2.2959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9674 -1.4141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1545 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7343 -1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0779 -0.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6531 -4.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 -3.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1076 -1.2346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0630 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6092 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4513 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6092 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4055 -2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 3.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -3.7079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5707 4.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6586 -4.1312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1671 5.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7034 -4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0023 -3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6735 -4.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 4.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 -2.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -4.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -4.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3972 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 -4.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 -3.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 -1.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -2.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5792 -3.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 -3.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9628 -1.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4671 -0.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 0.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8446 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6495 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5247 -1.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2143 -1.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6005 -0.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8520 -0.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2982 -0.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1469 -2.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6471 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4216 1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5742 0.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -0.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6081 -0.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 -5.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 2.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4448 -4.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 4.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 3.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6151 -3.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4456 -4.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1212 -4.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4903 -5.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -4.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 5.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5387 -3.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4016 -2.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 2.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 4.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 6.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9109 -4.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0870 -5.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 66 1 0 0 0 0 3 28 2 0 0 0 0 4 29 2 0 0 0 0 5 34 2 0 0 0 0 6 36 2 0 0 0 0 7 38 1 0 0 0 0 7108 1 0 0 0 0 8 38 2 0 0 0 0 9 48 2 0 0 0 0 10 52 1 0 0 0 0 10123 1 0 0 0 0 11 52 2 0 0 0 0 12 58 2 0 0 0 0 13 67 2 0 0 0 0 14 24 1 0 0 0 0 14 27 1 0 0 0 0 14 29 1 0 0 0 0 15 28 1 0 0 0 0 31 15 1 1 0 0 0 15 78 1 0 0 0 0 30 16 1 1 0 0 0 16 36 1 0 0 0 0 16 84 1 0 0 0 0 17 34 1 0 0 0 0 40 17 1 1 0 0 0 17 86 1 0 0 0 0 18 37 1 0 0 0 0 18 48 1 0 0 0 0 18 90 1 0 0 0 0 19 41 1 0 0 0 0 19 43 1 0 0 0 0 19 98 1 0 0 0 0 20 42 1 0 0 0 0 20 58 1 0 0 0 0 20100 1 0 0 0 0 21 59 1 0 0 0 0 21 61 1 0 0 0 0 21113 1 0 0 0 0 22 60 1 0 0 0 0 22 67 1 0 0 0 0 22115 1 0 0 0 0 63 23 1 6 0 0 0 23126 1 0 0 0 0 23127 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 1 0 0 0 24 70 1 0 0 0 0 25 26 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 27 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 77 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 79 1 0 0 0 0 32 38 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 35 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 35 39 1 0 0 0 0 35 41 2 0 0 0 0 37 36 1 1 0 0 0 37 45 1 0 0 0 0 37 85 1 0 0 0 0 39 43 1 0 0 0 0 39 49 2 0 0 0 0 40 46 1 0 0 0 0 40 52 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 44 1 1 0 0 0 42 48 1 0 0 0 0 42 89 1 0 0 0 0 43 51 2 0 0 0 0 44 47 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 50 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 47 53 1 0 0 0 0 47 54 1 0 0 0 0 47 97 1 0 0 0 0 49 56 1 0 0 0 0 49 99 1 0 0 0 0 50 55 1 0 0 0 0 50 59 2 0 0 0 0 51 57 1 0 0 0 0 51101 1 0 0 0 0 53102 1 0 0 0 0 53103 1 0 0 0 0 53104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 55 61 1 0 0 0 0 55 62 2 0 0 0 0 56 57 2 0 0 0 0 56109 1 0 0 0 0 57110 1 0 0 0 0 58 60 1 0 0 0 0 59111 1 0 0 0 0 60 65 1 1 0 0 0 60112 1 0 0 0 0 61 64 2 0 0 0 0 62 68 1 0 0 0 0 62114 1 0 0 0 0 63 66 1 0 0 0 0 63 67 1 0 0 0 0 63116 1 0 0 0 0 64 69 1 0 0 0 0 64120 1 0 0 0 0 65117 1 0 0 0 0 65118 1 0 0 0 0 65119 1 0 0 0 0 66121 1 0 0 0 0 66122 1 0 0 0 0 68 69 2 0 0 0 0 68124 1 0 0 0 0 69125 1 0 0 0 0 M END > 49863547 > 1 > 1900 > 14 > 11 > 16 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAFgB/gAAHgQQCAAADSjF3gS+yPPJkgCoAzX3XACCgCAxAiAI2aG4ZJgKYPrAkbGUYAhmlgDYyAe/2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > (3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid > (3S)-3-[[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]-oxomethyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid > (3S)-3-[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid > (3S)-3-[[(4R,7S,10S,13R)-13-amino-10-methyl-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid > (3S)-3-[[(4R,7S,10S,13R)-13-azanyl-10-methyl-7-(2-methylpropyl)-6,9,12-tris(oxidanylidene)-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]carbonylamino]-4-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid > (3S)-3-[[(4R,7S,10S,13R)-13-amino-7-isobutyl-6,9,12-triketo-10-methyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]pyrrolidino]-4-keto-butyric acid > InChI=1S/C46H58N10O11S2/c1-23(2)15-32-41(61)55-36(22-69-68-21-29(47)40(60)50-24(3)39(59)51-32)43(63)53-34(18-38(57)58)45(65)56-14-8-13-37(56)44(64)52-33(16-25-19-48-30-11-6-4-9-27(25)30)42(62)54-35(46(66)67)17-26-20-49-31-12-7-5-10-28(26)31/h4-7,9-12,19-20,23-24,29,32-37,48-49H,8,13-18,21-22,47H2,1-3H3,(H,50,60)(H,51,59)(H,52,64)(H,53,63)(H,54,62)(H,55,61)(H,57,58)(H,66,67)/t24-,29-,32-,33-,34-,35-,36-,37-/m0/s1 > MDCUGGQOKOLFIX-ISAGUOPWSA-N > -0.9 > 990.37279505 > C46H58N10O11S2 > 991.1 > CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)N)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O)CC(C)C > C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O)CC(C)C > 378 > 990.37279505 > 0 > 69 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 31 15 5 30 16 5 40 17 5 19 41 8 19 43 8 21 59 8 21 61 8 63 23 6 24 28 5 35 39 8 35 41 8 37 36 5 39 43 8 39 49 8 42 44 5 43 51 8 49 56 8 50 55 8 50 59 8 51 57 8 55 61 8 55 62 8 56 57 8 60 65 5 61 64 8 62 68 8 64 69 8 68 69 8 $$$$