25157649 -OEChem-05132416332D 121124 0 1 0 0 0 0 0999 V2000 8.0675 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9815 0.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 3.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0460 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6493 -0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6278 -0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 -5.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 5.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 5.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9205 -1.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 5.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 -1.5289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 -1.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 0.9102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3602 -1.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -3.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9850 -1.7802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 3.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5849 0.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 4.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1320 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 -2.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8213 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6923 -0.7040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7568 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4211 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8751 -2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0030 0.2465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8751 -3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 2.0670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0065 -1.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7818 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3387 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6959 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -3.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4712 -4.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7603 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 4.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1430 -3.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3637 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2957 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 4.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2742 -0.6234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1175 -5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3422 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0530 -4.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9420 -1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0101 -4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7209 -5.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 4.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6994 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 -1.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 -0.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 -2.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4997 -1.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 -2.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 -3.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 1.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8172 -2.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 0.7824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4171 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6491 2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1991 -1.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1676 -2.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -4.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1489 -2.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 -3.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7966 1.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9211 1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 0.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -4.3661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 0.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 0.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 1.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3991 -2.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -4.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9530 -2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 3.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -3.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1741 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 3.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 3.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 3.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9464 -6.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0349 -4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8601 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5348 -2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4464 -4.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4157 -1.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1733 -1.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6167 -4.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5283 -5.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1135 -5.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1915 0.4549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1708 0.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5928 -6.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 6.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 4.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3346 -1.6230 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 34 3 1 1 0 0 0 3101 1 0 0 0 0 37 4 1 6 0 0 0 4102 1 0 0 0 0 5 33 2 0 0 0 0 6 40 2 0 0 0 0 7 41 2 0 0 0 0 8 53 2 0 0 0 0 9 58 1 0 0 0 0 9117 1 0 0 0 0 10 61 1 0 0 0 0 10118 1 0 0 0 0 11 61 2 0 0 0 0 12 62 1 0 0 0 0 12121 1 0 0 0 0 13 65 2 0 0 0 0 23 14 1 1 0 0 0 14 28 1 0 0 0 0 14 71 1 0 0 0 0 25 15 1 1 0 0 0 15 33 1 0 0 0 0 15 76 1 0 0 0 0 16 30 1 0 0 0 0 31 16 1 6 0 0 0 16 77 1 0 0 0 0 27 17 1 6 0 0 0 17 40 1 0 0 0 0 17 82 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 83 1 0 0 0 0 38 19 1 1 0 0 0 19 53 1 0 0 0 0 19 94 1 0 0 0 0 20 41 1 0 0 0 0 50 20 1 1 0 0 0 20 95 1 0 0 0 0 57 21 1 1 0 0 0 21115 1 0 0 0 0 21116 1 0 0 0 0 22 65 1 0 0 0 0 22119 1 0 0 0 0 22120 1 0 0 0 0 23 24 1 0 0 0 0 23 30 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 32 1 0 0 0 0 26 36 2 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 72 1 0 0 0 0 29 39 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 31 75 1 0 0 0 0 32 35 1 0 0 0 0 32 42 2 0 0 0 0 34 44 1 0 0 0 0 34 78 1 0 0 0 0 35 45 2 0 0 0 0 36 79 1 0 0 0 0 37 46 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 38 81 1 0 0 0 0 39 48 2 0 0 0 0 39 49 1 0 0 0 0 42 47 1 0 0 0 0 42 84 1 0 0 0 0 43 52 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 45 51 1 0 0 0 0 45 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 51 2 0 0 0 0 47 96 1 0 0 0 0 48 55 1 0 0 0 0 48 97 1 0 0 0 0 49 56 2 0 0 0 0 49 98 1 0 0 0 0 50 54 1 0 0 0 0 50 61 1 0 0 0 0 50 99 1 0 0 0 0 51100 1 0 0 0 0 52 59 2 0 0 0 0 52 60 1 0 0 0 0 53 57 1 0 0 0 0 54 65 1 0 0 0 0 54103 1 0 0 0 0 54104 1 0 0 0 0 55 58 2 0 0 0 0 55105 1 0 0 0 0 56 58 1 0 0 0 0 56106 1 0 0 0 0 57 62 1 0 0 0 0 57107 1 0 0 0 0 59 63 1 0 0 0 0 59108 1 0 0 0 0 60 64 2 0 0 0 0 60109 1 0 0 0 0 62110 1 0 0 0 0 62111 1 0 0 0 0 63 66 2 0 0 0 0 63112 1 0 0 0 0 64 66 1 0 0 0 0 64113 1 0 0 0 0 66114 1 0 0 0 0 M END > 25157649 > 1 > 1680 > 14 > 14 > 24 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADDzhngY+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7C0bOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoic acid > (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid > (2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid > (2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butyric acid > InChI=1S/C44H55N9O13/c1-22(55)36(52-40(61)32(48-38(59)29(45)21-54)16-24-8-4-3-5-9-24)42(63)50-31(17-25-12-14-27(57)15-13-25)39(60)49-33(18-26-20-47-30-11-7-6-10-28(26)30)41(62)53-37(23(2)56)43(64)51-34(44(65)66)19-35(46)58/h3-15,20,22-23,29,31-34,36-37,47,54-57H,16-19,21,45H2,1-2H3,(H2,46,58)(H,48,59)(H,49,60)(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,65,66)/t22-,23-,29+,31+,32+,33+,34+,36+,37+/m1/s1 > XAZTXEWNXUAENL-HIULURKYSA-N > -4.6 > 917.39193284 > C44H55N9O13 > 918.0 > CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)N)O > C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)N)O > 378 > 917.39193284 > 0 > 66 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 14 5 25 15 5 31 16 6 27 17 6 18 35 8 18 36 8 38 19 5 50 20 5 57 21 5 26 32 8 26 36 8 34 3 5 32 35 8 32 42 8 35 45 8 39 48 8 39 49 8 37 4 6 42 47 8 45 51 8 47 51 8 48 55 8 49 56 8 52 59 8 52 60 8 55 58 8 56 58 8 59 63 8 60 64 8 63 66 8 64 66 8 $$$$