68649 -OEChem-05082418032D 139141 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 5.8326 -0.9381 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 10.1627 -5.4381 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 13.6268 -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 12.7608 -0.9381 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 4.2839 7.0915 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 7.5646 -2.9381 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 3.8680 5.1352 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 11.8947 -2.4381 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 10.1627 -1.4381 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 6.6986 -7.4381 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 7.8802 7.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 5.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 2.1497 0.0000 C 0 0 3 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 6.6986 -1.4381 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 5.5622 4.7751 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 10.6867 -2.9984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0287 -3.9381 0.0000 C 0 0 3 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 9.7019 -2.8248 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 10.1627 -4.4381 0.0000 C 0 0 0 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 7.5646 -3.9381 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 8.4306 -5.4381 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 12.7608 -3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3598 -1.8851 0.0000 C 0 0 0 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 3.1249 5.8044 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 11.0287 0.0619 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 4.9665 -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 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 3.3328 6.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 6.3713 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 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 11.2973 -3.1061 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 8.9676 -4.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 -2.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7019 -3.4448 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 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 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 11.8947 -5.0581 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 4.4577 5.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8044 -2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7280 -1.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8545 -1.8338 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 12.7608 -2.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9425 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1478 -1.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7772 -2.0971 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 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 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 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 11.0287 -1.5581 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 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 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 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 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 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 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 8.4698 7.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 7.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0051 5.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 5.0957 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 38 1 0 0 0 0 2 60 1 0 0 0 0 3 34 2 0 0 0 0 4 35 2 0 0 0 0 5 40 2 0 0 0 0 6 41 2 0 0 0 0 7 49 2 0 0 0 0 8 51 2 0 0 0 0 9 55 2 0 0 0 0 10 62 2 0 0 0 0 11 63 2 0 0 0 0 12 65 2 0 0 0 0 13 66 2 0 0 0 0 14 72 1 0 0 0 0 14139 1 0 0 0 0 15 30 1 0 0 0 0 15 33 1 0 0 0 0 15 35 1 0 0 0 0 16 34 1 0 0 0 0 37 16 1 6 0 0 0 16 81 1 0 0 0 0 17 36 1 0 0 0 0 17 40 1 0 0 0 0 17 85 1 0 0 0 0 18 43 1 0 0 0 0 18 51 1 0 0 0 0 18 96 1 0 0 0 0 19 45 1 0 0 0 0 19 55 1 0 0 0 0 19101 1 0 0 0 0 20 41 1 0 0 0 0 20 58 1 0 0 0 0 20103 1 0 0 0 0 21 46 1 0 0 0 0 21 49 1 0 0 0 0 21102 1 0 0 0 0 22 54 1 0 0 0 0 22 63 1 0 0 0 0 22122 1 0 0 0 0 23 50 1 0 0 0 0 23 67 2 0 0 0 0 61 24 1 1 0 0 0 24123 1 0 0 0 0 24124 1 0 0 0 0 25 62 1 0 0 0 0 25125 1 0 0 0 0 25126 1 0 0 0 0 26 65 1 0 0 0 0 26129 1 0 0 0 0 26130 1 0 0 0 0 27 66 1 0 0 0 0 27133 1 0 0 0 0 27134 1 0 0 0 0 28 67 1 0 0 0 0 28135 1 0 0 0 0 28136 1 0 0 0 0 29 67 1 0 0 0 0 29137 1 0 0 0 0 29138 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 36 35 1 6 0 0 0 36 38 1 0 0 0 0 36 80 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 42 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 43 1 0 0 0 0 42 50 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 43 48 1 1 0 0 0 43 90 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 0 0 0 0 44 52 1 6 0 0 0 44 91 1 0 0 0 0 45 49 1 0 0 0 0 45 92 1 0 0 0 0 46 51 1 0 0 0 0 46 53 1 1 0 0 0 46 93 1 0 0 0 0 47 56 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 48 62 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 52106 1 0 0 0 0 53 57 1 0 0 0 0 53107 1 0 0 0 0 53108 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 1 0 0 0 54109 1 0 0 0 0 56110 1 0 0 0 0 56111 1 0 0 0 0 56112 1 0 0 0 0 57 65 1 0 0 0 0 57113 1 0 0 0 0 57114 1 0 0 0 0 58 66 1 0 0 0 0 58117 1 0 0 0 0 58118 1 0 0 0 0 59 64 1 0 0 0 0 59115 1 0 0 0 0 59116 1 0 0 0 0 60 61 1 0 0 0 0 60119 1 0 0 0 0 60120 1 0 0 0 0 61 63 1 0 0 0 0 61121 1 0 0 0 0 64 68 2 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 68127 1 0 0 0 0 69 71 2 0 0 0 0 69128 1 0 0 0 0 70 72 2 0 0 0 0 70131 1 0 0 0 0 71 72 1 0 0 0 0 71132 1 0 0 0 0 M END > 68649 > 1 > 1990 > 16 > 14 > 19 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASzBoPAAgCoAiFSNAACAAEgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > 1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30?,34?/m0/s1 > OXDZADMCOWPSOC-ICBIOJHSSA-N > -5.1 > 1049.45350498 > C43H67N15O12S2 > 1050.2 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 515 > 1049.45350498 > 0 > 72 > 7 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 37 16 6 61 24 5 30 34 3 36 35 6 43 48 5 44 52 6 45 49 3 46 53 5 54 59 5 64 68 8 64 69 8 68 70 8 69 71 8 70 72 8 71 72 8 $$$$