46831431 -OEChem-05092410192D 126130 0 1 0 0 0 0 0999 V2000 6.3246 -5.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 1.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7634 4.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 -6.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 -1.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -6.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 3.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0741 5.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7705 0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6524 7.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -8.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -1.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 0.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -4.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -6.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 2.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7204 4.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6954 7.4352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -4.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -5.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -1.3258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1886 0.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -5.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -2.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 2.6826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2619 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -5.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8314 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4097 4.0455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2601 -5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0776 3.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -5.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 -6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0561 3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 3.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0526 5.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 6.6908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1241 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6173 -6.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3668 4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3417 6.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 -7.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7024 2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3453 4.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 -7.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0131 3.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -3.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -3.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -4.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -0.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7745 0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -2.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 -1.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 -1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 3.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -5.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 1.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 -4.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 -3.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -7.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9957 4.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7865 -4.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0289 -4.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5346 2.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 3.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 4.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5512 2.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3089 2.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3271 5.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7315 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3102 -1.8345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7566 6.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3167 1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8954 -1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0991 -4.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 -6.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5313 2.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9527 4.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3623 6.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9556 6.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1810 -6.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0926 -8.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1165 2.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5379 5.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 -7.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6198 4.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 8.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0887 7.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 3.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1845 -0.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2591 7.9754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -7.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 31 2 0 0 0 0 3 34 2 0 0 0 0 4 39 2 0 0 0 0 5 46 2 0 0 0 0 6 51 1 0 0 0 0 6116 1 0 0 0 0 7 52 1 0 0 0 0 7119 1 0 0 0 0 8 51 2 0 0 0 0 9 52 2 0 0 0 0 10 56 1 0 0 0 0 10123 1 0 0 0 0 11 56 2 0 0 0 0 12 57 2 0 0 0 0 13 65 1 0 0 0 0 13124 1 0 0 0 0 14 66 1 0 0 0 0 14125 1 0 0 0 0 15 71 1 0 0 0 0 15126 1 0 0 0 0 24 16 1 6 0 0 0 16 31 1 0 0 0 0 16 78 1 0 0 0 0 27 17 1 6 0 0 0 17 34 1 0 0 0 0 17 81 1 0 0 0 0 28 18 1 1 0 0 0 18 39 1 0 0 0 0 18 86 1 0 0 0 0 19 30 1 0 0 0 0 38 19 1 1 0 0 0 19 88 1 0 0 0 0 20 33 1 0 0 0 0 20 36 1 0 0 0 0 20 89 1 0 0 0 0 35 21 1 6 0 0 0 21 46 1 0 0 0 0 21 94 1 0 0 0 0 40 22 1 1 0 0 0 22 57 1 0 0 0 0 22101 1 0 0 0 0 58 23 1 1 0 0 0 23121 1 0 0 0 0 23122 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 24 73 1 0 0 0 0 25 26 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 29 1 0 0 0 0 26 36 2 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 27 76 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 77 1 0 0 0 0 29 33 1 0 0 0 0 29 43 2 0 0 0 0 32 42 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 47 2 0 0 0 0 35 39 1 0 0 0 0 35 44 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 37 51 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 41 1 0 0 0 0 38 52 1 0 0 0 0 38 87 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 40 90 1 0 0 0 0 41 49 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 54 2 0 0 0 0 42 55 1 0 0 0 0 43 48 1 0 0 0 0 43 93 1 0 0 0 0 44 56 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 53 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 47 50 1 0 0 0 0 47 99 1 0 0 0 0 48 50 2 0 0 0 0 48100 1 0 0 0 0 49 61 2 0 0 0 0 49 62 1 0 0 0 0 50102 1 0 0 0 0 53 63 2 0 0 0 0 53 64 1 0 0 0 0 54 59 1 0 0 0 0 54103 1 0 0 0 0 55 60 2 0 0 0 0 55104 1 0 0 0 0 57 58 1 0 0 0 0 58 66 1 0 0 0 0 58105 1 0 0 0 0 59 65 2 0 0 0 0 59106 1 0 0 0 0 60 65 1 0 0 0 0 60107 1 0 0 0 0 61 67 1 0 0 0 0 61108 1 0 0 0 0 62 68 2 0 0 0 0 62109 1 0 0 0 0 63 69 1 0 0 0 0 63110 1 0 0 0 0 64 70 2 0 0 0 0 64111 1 0 0 0 0 66112 1 0 0 0 0 66113 1 0 0 0 0 67 71 2 0 0 0 0 67114 1 0 0 0 0 68 71 1 0 0 0 0 68115 1 0 0 0 0 69 72 2 0 0 0 0 69117 1 0 0 0 0 70 72 1 0 0 0 0 70118 1 0 0 0 0 72120 1 0 0 0 0 M END > 46831431 > 1 > 1870 > 16 > 14 > 26 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADCzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7CkbOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid > (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid > InChI=1S/C49H54N8O15/c50-33(25-58)43(65)52-35(18-26-6-2-1-3-7-26)44(66)55-38(22-41(61)62)47(69)53-36(19-27-10-14-30(59)15-11-27)45(67)56-39(23-42(63)64)48(70)54-37(21-29-24-51-34-9-5-4-8-32(29)34)46(68)57-40(49(71)72)20-28-12-16-31(60)17-13-28/h1-17,24,33,35-40,51,58-60H,18-23,25,50H2,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,67)(H,57,68)(H,61,62)(H,63,64)(H,71,72)/t33-,35-,36-,37-,38-,39-,40-/m0/s1 > HZFAURBUPLTEDP-YJXWTMGESA-N > -2.4 > 994.37086305 > C49H54N8O15 > 995.0 > C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)NC(=O)C(CO)N > C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)NC(=O)[C@H](CO)N > 389 > 994.37086305 > 0 > 72 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 24 16 6 27 17 6 28 18 5 38 19 5 20 33 8 20 36 8 35 21 6 40 22 5 58 23 5 26 29 8 26 36 8 29 33 8 29 43 8 33 47 8 42 54 8 42 55 8 43 48 8 47 50 8 48 50 8 49 61 8 49 62 8 53 63 8 53 64 8 54 59 8 55 60 8 59 65 8 60 65 8 61 67 8 62 68 8 63 69 8 64 70 8 67 71 8 68 71 8 69 72 8 70 72 8 $$$$