14257660 -OEChem-05052405082D 135138 0 1 0 0 0 0 0999 V2000 9.2966 0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 0.5619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 3.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 -0.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -4.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -1.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -5.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6268 -4.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2367 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 7.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -7.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0909 -4.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 1.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 2.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 -0.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 5.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 -2.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 -3.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 6.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -4.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -2.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -2.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -1.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 7.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -7.4381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 2.1497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1986 3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5076 2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 0.0619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4033 3.4880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4306 0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 3.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -2.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5133 5.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -4.4381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5646 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -5.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0287 -3.9381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0287 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0287 -0.9381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1627 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7608 -2.9381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5646 -5.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6867 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7608 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6268 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 6.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4928 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 -6.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9874 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3143 -2.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4928 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6302 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9571 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6150 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2249 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2249 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 1.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 3.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 3.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 3.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 1.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 2.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -0.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 2.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 3.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 1.0368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 -1.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 3.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 5.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 4.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -3.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 4.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1329 5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -3.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 -3.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 5.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 -2.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 -4.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 6.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 5.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 -6.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0412 -5.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5036 -3.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 -3.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6393 -0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2408 0.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 6.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 6.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0287 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7608 -2.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -5.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 -6.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2882 -2.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1497 -3.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -5.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0253 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2282 -1.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5847 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -2.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -3.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6257 -1.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3769 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -2.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 8.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 -1.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9559 -4.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4182 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5676 -1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -8.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -7.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0136 -0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7618 -2.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3588 -5.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6278 -4.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 49 1 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 39 2 0 0 0 0 6 40 2 0 0 0 0 7 45 2 0 0 0 0 8 50 2 0 0 0 0 9 52 2 0 0 0 0 10 56 2 0 0 0 0 11 58 2 0 0 0 0 12 59 2 0 0 0 0 13 62 2 0 0 0 0 14 72 1 0 0 0 0 14135 1 0 0 0 0 15 28 1 0 0 0 0 15 31 1 0 0 0 0 15 33 1 0 0 0 0 16 32 1 0 0 0 0 35 16 1 6 0 0 0 16 81 1 0 0 0 0 17 34 1 0 0 0 0 17 40 1 0 0 0 0 17 85 1 0 0 0 0 18 39 1 0 0 0 0 18 46 1 0 0 0 0 18 95 1 0 0 0 0 19 41 1 0 0 0 0 19 45 1 0 0 0 0 19 96 1 0 0 0 0 20 44 1 0 0 0 0 20 52 1 0 0 0 0 20103 1 0 0 0 0 21 42 1 0 0 0 0 21106 1 0 0 0 0 21107 1 0 0 0 0 22 48 1 0 0 0 0 22 56 1 0 0 0 0 22114 1 0 0 0 0 23 53 1 0 0 0 0 23 58 1 0 0 0 0 23117 1 0 0 0 0 24 50 1 0 0 0 0 24118 1 0 0 0 0 24119 1 0 0 0 0 51 25 1 1 0 0 0 25120 1 0 0 0 0 25121 1 0 0 0 0 26 59 1 0 0 0 0 26124 1 0 0 0 0 26125 1 0 0 0 0 27 62 1 0 0 0 0 27130 1 0 0 0 0 27131 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 6 0 0 0 28 73 1 0 0 0 0 29 30 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 34 33 1 6 0 0 0 34 36 1 0 0 0 0 34 80 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 38 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 42 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 1 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 50 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 1 0 0 0 44 97 1 0 0 0 0 46 59 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47 54 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 52 1 0 0 0 0 48 55 1 6 0 0 0 48102 1 0 0 0 0 49 51 1 0 0 0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 51 58 1 0 0 0 0 51108 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 1 0 0 0 53109 1 0 0 0 0 54 62 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55 60 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 57 61 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 60 63 2 0 0 0 0 60 64 1 0 0 0 0 61 65 2 0 0 0 0 61 66 1 0 0 0 0 63 67 1 0 0 0 0 63122 1 0 0 0 0 64 68 2 0 0 0 0 64123 1 0 0 0 0 65 70 1 0 0 0 0 65126 1 0 0 0 0 66 71 2 0 0 0 0 66127 1 0 0 0 0 67 69 2 0 0 0 0 67128 1 0 0 0 0 68 69 1 0 0 0 0 68129 1 0 0 0 0 69132 1 0 0 0 0 70 72 2 0 0 0 0 70133 1 0 0 0 0 71 72 1 0 0 0 0 71134 1 0 0 0 0 M END > 14257660 > 1 > 1940 > 16 > 13 > 18 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASwBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-4-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]butyl]pyrrolidine-2-carboxamide > (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide > (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide > (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide > (2S)-N-[(2S)-5-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-4-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]butyl]pyrrolidine-2-carboxamide > InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 > MUNMIGOEDGHVLE-LGYYRGKSSA-N > -4.2 > 1041.41605684 > C45H63N13O12S2 > 1042.2 > C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N > C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N > 476 > 1041.41605684 > 0 > 72 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 35 16 6 51 25 5 28 32 6 34 33 6 41 43 5 44 47 5 48 55 6 53 57 5 60 63 8 60 64 8 61 65 8 61 66 8 63 67 8 64 68 8 65 70 8 66 71 8 67 69 8 68 69 8 70 72 8 71 72 8 $$$$