10079470 -OEChem-05092405002D 118121 0 1 0 0 0 0 0999 V2000 6.9709 -3.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 2.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 -1.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1991 -3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -5.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 3.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7740 -5.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7775 -1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9350 -7.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 7.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -6.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 6.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -0.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -2.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 1.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -4.3982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 -3.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 3.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9100 -4.9411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 5.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -1.6320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6352 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 1.0133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3246 -2.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 -2.9144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2530 2.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3784 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 -3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 1.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 -3.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2745 2.0895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6173 -3.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9064 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8634 -2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -4.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2206 -3.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 2.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -2.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 3.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 4.9411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8235 -4.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 3.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5778 -5.6854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5387 5.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1526 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5098 -2.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 4.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1311 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4883 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5563 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7990 -1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2671 -6.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 6.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -1.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -1.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -0.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 1.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1205 -2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4527 -1.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -4.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3602 -3.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -3.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -1.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3817 -4.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8429 -1.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 -2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 3.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -5.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 0.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -2.7835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -4.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 1.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 2.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 5.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3033 -5.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 3.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9711 -5.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 5.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 5.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7386 -0.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3172 -3.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 4.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 5.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 4.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3237 -0.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9024 -3.0891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6842 -6.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1630 -5.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4285 -4.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -6.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1915 -1.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7424 -7.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 7.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 28 2 0 0 0 0 37 3 1 1 0 0 0 3 99 1 0 0 0 0 4 35 2 0 0 0 0 5 39 2 0 0 0 0 6 46 2 0 0 0 0 7 53 1 0 0 0 0 7115 1 0 0 0 0 8 51 2 0 0 0 0 9 53 2 0 0 0 0 10 64 1 0 0 0 0 10116 1 0 0 0 0 11 65 1 0 0 0 0 11117 1 0 0 0 0 12 66 1 0 0 0 0 12118 1 0 0 0 0 13 65 2 0 0 0 0 14 66 2 0 0 0 0 23 15 1 6 0 0 0 15 28 1 0 0 0 0 15 71 1 0 0 0 0 16 27 1 0 0 0 0 31 16 1 6 0 0 0 16 76 1 0 0 0 0 25 17 1 1 0 0 0 17 35 1 0 0 0 0 17 77 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 79 1 0 0 0 0 36 19 1 1 0 0 0 19 39 1 0 0 0 0 19 85 1 0 0 0 0 32 20 1 6 0 0 0 20 51 1 0 0 0 0 20 88 1 0 0 0 0 21 46 1 0 0 0 0 56 21 1 1 0 0 0 21 98 1 0 0 0 0 52 22 1 6 0 0 0 22108 1 0 0 0 0 22109 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 26 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 70 1 0 0 0 0 26 30 1 0 0 0 0 26 34 2 0 0 0 0 29 40 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 33 1 0 0 0 0 30 41 2 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 31 74 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 75 1 0 0 0 0 33 43 2 0 0 0 0 34 78 1 0 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 36 80 1 0 0 0 0 37 45 1 0 0 0 0 37 81 1 0 0 0 0 38 53 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 40 48 2 0 0 0 0 40 49 1 0 0 0 0 41 44 1 0 0 0 0 41 84 1 0 0 0 0 42 50 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 47 1 0 0 0 0 43 89 1 0 0 0 0 44 47 2 0 0 0 0 44 93 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 47 94 1 0 0 0 0 48 54 1 0 0 0 0 48 95 1 0 0 0 0 49 55 2 0 0 0 0 49 96 1 0 0 0 0 50 58 2 0 0 0 0 50 59 1 0 0 0 0 51 52 1 0 0 0 0 52 57 1 0 0 0 0 52 97 1 0 0 0 0 54 60 2 0 0 0 0 54100 1 0 0 0 0 55 60 1 0 0 0 0 55101 1 0 0 0 0 56 63 1 0 0 0 0 56 65 1 0 0 0 0 56102 1 0 0 0 0 57 66 1 0 0 0 0 57103 1 0 0 0 0 57104 1 0 0 0 0 58 61 1 0 0 0 0 58105 1 0 0 0 0 59 62 2 0 0 0 0 59106 1 0 0 0 0 60107 1 0 0 0 0 61 64 2 0 0 0 0 61110 1 0 0 0 0 62 64 1 0 0 0 0 62111 1 0 0 0 0 63112 1 0 0 0 0 63113 1 0 0 0 0 63114 1 0 0 0 0 M END > 10079470 > 1 > 1720 > 15 > 13 > 24 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADDzhngY+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7CkbOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S)-3-amino-4-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxyethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoic acid > (3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid > (3S)-3-azanyl-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid > (3S)-3-amino-4-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxyethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-keto-butyric acid > InChI=1S/C44H52N8O14/c1-22(44(65)66)47-39(60)31(17-25-12-14-27(54)15-13-25)48-42(63)34(20-36(57)58)50-41(62)33(18-26-21-46-30-11-7-6-10-28(26)30)49-40(61)32(16-24-8-4-3-5-9-24)51-43(64)37(23(2)53)52-38(59)29(45)19-35(55)56/h3-15,21-23,29,31-34,37,46,53-54H,16-20,45H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,64)(H,52,59)(H,55,56)(H,57,58)(H,65,66)/t22-,23+,29-,31-,32-,33-,34-,37-/m0/s1 > ZLCGBXCHRZLVLN-ZZEIGHHASA-N > -3.1 > 916.36029836 > C44H52N8O14 > 916.9 > CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)O)N)O > C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)N)O > 369 > 916.36029836 > 0 > 66 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 15 6 31 16 6 25 17 5 18 33 8 18 34 8 36 19 5 32 20 6 56 21 5 52 22 6 26 30 8 26 34 8 37 3 5 30 33 8 30 41 8 33 43 8 40 48 8 40 49 8 41 44 8 43 47 8 44 47 8 48 54 8 49 55 8 50 58 8 50 59 8 54 60 8 55 60 8 58 61 8 59 62 8 61 64 8 62 64 8 $$$$