6324663 -OEChem-04262422312D 130132 0 1 0 0 0 0 0999 V2000 10.0647 4.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7883 7.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 3.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 0.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 6.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1902 4.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5569 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 4.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -4.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7589 4.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4805 2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 5.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 2.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2962 1.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 1.3289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 -1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2135 0.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -3.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -5.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -6.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0122 -6.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 -5.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6544 5.7202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5679 6.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2370 5.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7370 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0157 4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2236 3.0784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7883 6.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 2.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5294 2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 6.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3826 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.9980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2511 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9453 0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 7.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -0.3184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7135 1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1902 5.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1916 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -2.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1685 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -1.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -3.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 -4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 -4.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -5.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -5.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -6.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1344 5.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0695 6.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 6.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7386 5.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 5.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5454 3.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3034 4.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 3.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7943 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2610 3.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6094 1.8028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9223 5.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 2.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4046 1.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 5.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7063 2.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 1.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 -0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7537 0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5349 0.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 1.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6763 7.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 7.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 7.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8331 1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -0.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0969 1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -0.6158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5527 2.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 3.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 1.5205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6524 -0.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 -3.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 1.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 1.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -3.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -2.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -4.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -4.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 5.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -3.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 4.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 2.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 -4.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 5.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 2.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -4.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -5.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -6.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -7.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -7.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 -6.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -7.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -5.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 -4.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 30 2 0 0 0 0 3 33 2 0 0 0 0 4 41 2 0 0 0 0 5 44 1 0 0 0 0 5112 1 0 0 0 0 6 44 2 0 0 0 0 7 47 2 0 0 0 0 8 53 2 0 0 0 0 9 62 1 0 0 0 0 9123 1 0 0 0 0 10 61 2 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 29 12 1 6 0 0 0 12 33 1 0 0 0 0 12 76 1 0 0 0 0 13 30 1 0 0 0 0 35 13 1 6 0 0 0 13 77 1 0 0 0 0 32 14 1 6 0 0 0 14 41 1 0 0 0 0 14 81 1 0 0 0 0 15 36 1 0 0 0 0 15 48 1 0 0 0 0 15 92 1 0 0 0 0 37 16 1 1 0 0 0 16 47 1 0 0 0 0 16 98 1 0 0 0 0 42 17 1 1 0 0 0 17 53 1 0 0 0 0 17100 1 0 0 0 0 18 43 1 0 0 0 0 18 48 2 0 0 0 0 49 19 1 6 0 0 0 19 61 1 0 0 0 0 19113 1 0 0 0 0 20 58 1 0 0 0 0 20 64 2 0 0 0 0 21 63 1 0 0 0 0 21 65 1 0 0 0 0 21122 1 0 0 0 0 22 64 1 0 0 0 0 22127 1 0 0 0 0 22128 1 0 0 0 0 23 64 1 0 0 0 0 23129 1 0 0 0 0 23130 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 31 36 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 34 1 0 0 0 0 32 78 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 79 1 0 0 0 0 35 40 1 0 0 0 0 35 44 1 0 0 0 0 35 80 1 0 0 0 0 36 43 2 0 0 0 0 37 41 1 0 0 0 0 37 46 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 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 42 45 1 0 0 0 0 42 47 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 45 50 1 0 0 0 0 45 51 1 0 0 0 0 45 95 1 0 0 0 0 46 52 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 48 99 1 0 0 0 0 49 53 1 0 0 0 0 49 54 1 0 0 0 0 49101 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 50104 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 52 56 2 0 0 0 0 52 57 1 0 0 0 0 54 55 1 0 0 0 0 54108 1 0 0 0 0 54109 1 0 0 0 0 55 58 1 0 0 0 0 55110 1 0 0 0 0 55111 1 0 0 0 0 56 59 1 0 0 0 0 56114 1 0 0 0 0 57 60 2 0 0 0 0 57115 1 0 0 0 0 58116 1 0 0 0 0 58117 1 0 0 0 0 59 62 2 0 0 0 0 59118 1 0 0 0 0 60 62 1 0 0 0 0 60119 1 0 0 0 0 61 63 1 0 0 0 0 63120 1 0 0 0 0 63121 1 0 0 0 0 65124 1 0 0 0 0 65125 1 0 0 0 0 65126 1 0 0 0 0 M END > 6324663 > 1 > 1670 > 13 > 12 > 25 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgAQCAAADSzBngQ/npfJkgCoAzX3fAACgC2xMqAJ2YG+eIiKbjLC2TOUcAAs1hPY2CecyaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid > (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid > (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid > (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid > (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid > (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]propionic acid > InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1 > PFGWGEPQIUAZME-NXSMLHPHSA-N > -2.6 > 911.49773532 > C42H65N13O10 > 912.0 > CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC > C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC > 358 > 911.49773532 > 0 > 65 > 7 > 0 > 0 > 0 > 0 > 1 > 512 > 1 5 255 > 29 12 6 35 13 6 32 14 6 15 36 8 15 48 8 37 16 5 42 17 5 18 43 8 18 48 8 49 19 6 24 30 6 36 43 8 52 56 8 52 57 8 56 59 8 57 60 8 59 62 8 60 62 8 $$$$