3035060 -OEChem-05122405532D 128130 0 1 0 0 0 0 0999 V2000 5.4641 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2013 6.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 7.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 7.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 6.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5833 6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 7.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 5.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 5.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 6.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 8.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4283 7.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 6.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 5.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7910 6.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9936 6.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2567 7.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 59 1 0 0 0 0 2 46 1 0 0 0 0 2 63 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 35 2 0 0 0 0 6 39 2 0 0 0 0 7 40 2 0 0 0 0 8 48 2 0 0 0 0 9 54 2 0 0 0 0 10 60 1 0 0 0 0 10127 1 0 0 0 0 11 60 2 0 0 0 0 12 66 1 0 0 0 0 12128 1 0 0 0 0 23 13 1 6 0 0 0 13 28 1 0 0 0 0 13 72 1 0 0 0 0 14 27 1 0 0 0 0 29 14 1 1 0 0 0 14 83 1 0 0 0 0 26 15 1 6 0 0 0 15 35 1 0 0 0 0 15 84 1 0 0 0 0 33 16 1 6 0 0 0 16 40 1 0 0 0 0 16 90 1 0 0 0 0 37 17 1 6 0 0 0 17 48 1 0 0 0 0 17 95 1 0 0 0 0 18 39 1 0 0 0 0 44 18 1 6 0 0 0 18 96 1 0 0 0 0 19 38 1 0 0 0 0 19 53 1 0 0 0 0 19 98 1 0 0 0 0 20 45 1 0 0 0 0 20 53 2 0 0 0 0 47 21 1 1 0 0 0 21112 1 0 0 0 0 21113 1 0 0 0 0 22 54 1 0 0 0 0 22123 1 0 0 0 0 22124 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 71 1 0 0 0 0 29 34 1 0 0 0 0 29 39 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 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 36 1 0 0 0 0 33 82 1 0 0 0 0 34 42 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 36 43 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 89 1 0 0 0 0 38 45 2 0 0 0 0 41 46 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 52 1 0 0 0 0 44 54 1 0 0 0 0 44 97 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 47102 1 0 0 0 0 49 55 1 0 0 0 0 49103 1 0 0 0 0 50 56 2 0 0 0 0 50104 1 0 0 0 0 51 57 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52 60 1 0 0 0 0 52107 1 0 0 0 0 52108 1 0 0 0 0 53109 1 0 0 0 0 55 58 2 0 0 0 0 55110 1 0 0 0 0 56 58 1 0 0 0 0 56111 1 0 0 0 0 57 61 2 0 0 0 0 57 62 1 0 0 0 0 58114 1 0 0 0 0 59115 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 61 64 1 0 0 0 0 61118 1 0 0 0 0 62 65 2 0 0 0 0 62119 1 0 0 0 0 63120 1 0 0 0 0 63121 1 0 0 0 0 63122 1 0 0 0 0 64 66 2 0 0 0 0 64125 1 0 0 0 0 65 66 1 0 0 0 0 65126 1 0 0 0 0 M END > 3035060 > 1 > 1600 > 14 > 11 > 29 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQCAAADSzF3gS/npbJkgioAzX3fAACgC2xMrAJ2YG+eIiIbjri2TOUcAAu1hPI2Ce/yaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid > (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid > (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid > (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid > (3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid > (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid > InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1 > BHSURCCZOBVHJJ-NWOHMYAQSA-N > -0.8 > 954.40918056 > C44H62N10O10S2 > 955.2 > CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)O)N > CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N > 381 > 954.40918056 > 0 > 66 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 13 6 29 14 5 26 15 6 33 16 6 37 17 6 44 18 6 19 38 8 19 53 8 20 45 8 20 53 8 47 21 5 38 45 8 43 49 8 43 50 8 49 55 8 50 56 8 55 58 8 56 58 8 57 61 8 57 62 8 61 64 8 62 65 8 64 66 8 65 66 8 $$$$