70167943 -OEChem-05241306492D 70 71 0 1 0 0 0 0 0999 V2000 4.8271 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 9.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 11.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 9.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0182 10.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7291 9.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5966 13.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 9.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 5.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 11.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 7.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 7.9464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2152 6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 10.0536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3719 11.4166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8150 8.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 5.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6825 12.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 10.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 10.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 12.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0397 10.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 11.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9717 13.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 12.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 13.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 12.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6861 10.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 8.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 7.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 7.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 9.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 10.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 8.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 5.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6620 12.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 12.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 4.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 11.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 11.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 10.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 7.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 6.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1363 11.2397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 13.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 12.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 11.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1428 14.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2246 9.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1001 9.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1475 10.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7892 13.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 63 1 0 0 0 0 6 26 2 0 0 0 0 7 31 1 0 0 0 0 7 39 1 0 0 0 0 8 31 2 0 0 0 0 9 38 1 0 0 0 0 9 69 1 0 0 0 0 10 41 1 0 0 0 0 10 70 1 0 0 0 0 11 41 2 0 0 0 0 20 12 1 1 0 0 0 12 22 1 0 0 0 0 12 47 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 51 1 0 0 0 0 21 14 1 1 0 0 0 14 26 1 0 0 0 0 14 52 1 0 0 0 0 17 15 1 1 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 21 46 1 0 0 0 0 23 30 2 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 M END > 70167943 > 1 > 782 > 12 > 7 > 11 > AAADceB7vYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQCAAADCzhnhY+zvLJlgCoAzX3XACCgCAxIiAI2aG+bJgKdvbCkbOVcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;2,2,2-trifluoroacetic acid > (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester;2,2,2-trifluoroacetic acid > methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate;2,2,2-trifluoroacetic acid > methyl (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;2,2,2-tris(fluoranyl)ethanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid methyl ester;2,2,2-trifluoroacetic acid > InChI=1S/C24H28N4O6.C2HF3O2/c1-34-24(33)20(10-14-6-8-16(30)9-7-14)27-23(32)21(13-29)28-22(31)18(25)11-15-12-26-19-5-3-2-4-17(15)19;3-2(4,5)1(6)7/h2-9,12,18,20-21,26,29-30H,10-11,13,25H2,1H3,(H,27,32)(H,28,31);(H,6,7)/t18-,20-,21-;/m0./s1 > BUJQBLLYGDFDQT-PSLBYKFTSA-N > 582.193749 > C26H29F3N4O8 > 582.52567 > COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)N.C(=O)(C(F)(F)F)O > COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N.C(=O)(C(F)(F)F)O > 204 > 582.193749 > 0 > 41 > 3 > 0 > 0 > 0 > 0 > 2 > 8 > 1 5 255 > 20 12 5 13 23 8 13 24 8 21 14 5 17 15 5 18 19 8 18 24 8 19 23 8 19 28 8 23 30 8 28 32 8 29 34 8 29 35 8 30 33 8 32 33 8 34 36 8 35 37 8 36 38 8 37 38 8 $$$$