5311065 -OEChem-05142402252D 138141 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 4.2839 7.0915 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 12.7608 -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 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 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 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 2 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 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 -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 4.9665 -2.4381 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 10.1627 -4.4381 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 11.0287 -2.9381 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 11.0287 -0.9381 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 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 7.6723 6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2627 -2.2953 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 14.4928 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4363 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 -2.6372 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 9.6703 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7306 -1.0097 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 9.1890 -3.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5656 -3.6281 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 7.3526 -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 11.6320 -3.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3070 -2.3840 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 10.4181 -0.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8166 -1.5207 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 11.8947 -3.0581 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 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 11.0189 -1.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2153 -3.2478 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 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 9.7779 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 -2.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2556 -0.6112 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 37 1 0 0 0 0 2 51 1 0 0 0 0 3 33 2 0 0 0 0 4 34 2 0 0 0 0 5 39 2 0 0 0 0 6 41 2 0 0 0 0 7 46 2 0 0 0 0 8 49 2 0 0 0 0 9 52 2 0 0 0 0 10 57 2 0 0 0 0 11 58 2 0 0 0 0 12 60 2 0 0 0 0 13 63 2 0 0 0 0 14 74 1 0 0 0 0 14138 1 0 0 0 0 15 29 1 0 0 0 0 15 32 1 0 0 0 0 15 34 1 0 0 0 0 16 33 1 0 0 0 0 36 16 1 1 0 0 0 16 83 1 0 0 0 0 17 35 1 0 0 0 0 17 41 1 0 0 0 0 17 87 1 0 0 0 0 18 39 1 0 0 0 0 18 47 1 0 0 0 0 18 97 1 0 0 0 0 19 42 1 0 0 0 0 19 46 1 0 0 0 0 19 98 1 0 0 0 0 20 45 1 0 0 0 0 20 52 1 0 0 0 0 20104 1 0 0 0 0 21 43 1 0 0 0 0 21 61 2 0 0 0 0 22 50 1 0 0 0 0 22 58 1 0 0 0 0 22115 1 0 0 0 0 23 55 1 0 0 0 0 23 60 1 0 0 0 0 23118 1 0 0 0 0 24 49 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 25 57 1 0 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 26 61 1 0 0 0 0 26125 1 0 0 0 0 26126 1 0 0 0 0 27 61 1 0 0 0 0 27127 1 0 0 0 0 27128 1 0 0 0 0 28 63 1 0 0 0 0 28131 1 0 0 0 0 28132 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 6 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 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 35 34 1 6 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 40 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 40 43 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 42 44 1 1 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 49 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 1 0 0 0 45 99 1 0 0 0 0 47 57 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 53 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 50 52 1 0 0 0 0 50 54 1 6 0 0 0 50105 1 0 0 0 0 51 56 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 53 63 1 0 0 0 0 53108 1 0 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 58 1 0 0 0 0 55 59 1 1 0 0 0 55112 1 0 0 0 0 56 60 1 0 0 0 0 56113 1 0 0 0 0 56114 1 0 0 0 0 59 64 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 64 67 2 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 65123 1 0 0 0 0 66 70 2 0 0 0 0 66124 1 0 0 0 0 67 72 1 0 0 0 0 67129 1 0 0 0 0 68 73 2 0 0 0 0 68130 1 0 0 0 0 69 71 2 0 0 0 0 69133 1 0 0 0 0 70 71 1 0 0 0 0 70134 1 0 0 0 0 71135 1 0 0 0 0 72 74 2 0 0 0 0 72136 1 0 0 0 0 73 74 1 0 0 0 0 73137 1 0 0 0 0 M END > 5311065 > 1 > 2040 > 15 > 13 > 19 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASxBoPAAgCoAiFSNAACAAEgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,13S,16S)-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-[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-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-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-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-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-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-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-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)-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-[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1 > NFLWUMRGJYTJIN-PNIOQBSNSA-N > -4 > 1068.42695588 > C46H64N14O12S2 > 1069.2 > C1CC(N(C1)C(=O)C2CSSCCC(=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)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N > C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=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)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N > 489 > 1068.42695588 > 0 > 74 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 36 16 5 29 33 6 35 34 6 42 44 5 45 48 5 50 54 6 55 59 5 62 65 8 62 66 8 64 67 8 64 68 8 65 69 8 66 70 8 67 72 8 68 73 8 69 71 8 70 71 8 72 74 8 73 74 8 $$$$