46935582 -OEChem-04192421402D 104107 0 1 0 0 0 0 0999 V2000 6.3496 -1.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 -4.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 -4.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -3.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 3.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3352 -5.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 5.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 6.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 0.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -5.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 1.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3316 -3.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 4.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0460 -6.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 6.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -3.0175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7068 -3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -0.3722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3961 -4.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 0.9102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4499 -4.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -5.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -4.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9995 -4.2999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5839 -3.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -5.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 3.5556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9064 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 -5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -4.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -5.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 -4.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3567 -5.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 5.9947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2745 5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2920 -2.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -2.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -3.1364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6378 -0.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2311 -0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 1.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 0.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 1.3237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 -4.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -6.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 1.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 -3.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -3.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -6.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 3.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3205 0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6534 1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1419 -4.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 -5.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -4.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -5.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -0.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 3.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 3.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 4.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8238 2.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 6.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 5.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 5.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 -4.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 -7.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4393 -7.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4666 3.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 7.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 7.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -3.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 38 2 0 0 0 0 5 47 1 0 0 0 0 5 97 1 0 0 0 0 6 47 2 0 0 0 0 7 51 1 0 0 0 0 7100 1 0 0 0 0 8 56 1 0 0 0 0 8103 1 0 0 0 0 9 54 2 0 0 0 0 10 55 2 0 0 0 0 11 58 1 0 0 0 0 11104 1 0 0 0 0 20 12 1 6 0 0 0 12 25 1 0 0 0 0 12 63 1 0 0 0 0 22 13 1 1 0 0 0 13 29 1 0 0 0 0 13 67 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 71 1 0 0 0 0 26 15 1 6 0 0 0 15 38 1 0 0 0 0 15 72 1 0 0 0 0 16 28 1 0 0 0 0 34 16 1 6 0 0 0 16 73 1 0 0 0 0 39 17 1 1 0 0 0 17 55 1 0 0 0 0 17 89 1 0 0 0 0 18 54 1 0 0 0 0 18 98 1 0 0 0 0 18 99 1 0 0 0 0 57 19 1 6 0 0 0 19101 1 0 0 0 0 19102 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 62 1 0 0 0 0 23 27 1 0 0 0 0 23 32 2 0 0 0 0 24 33 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 35 2 0 0 0 0 30 36 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 37 2 0 0 0 0 32 70 1 0 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 34 47 1 0 0 0 0 34 74 1 0 0 0 0 35 43 1 0 0 0 0 35 75 1 0 0 0 0 36 45 2 0 0 0 0 36 46 1 0 0 0 0 37 44 1 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 39 48 1 0 0 0 0 39 77 1 0 0 0 0 40 49 1 0 0 0 0 40 78 1 0 0 0 0 41 50 2 0 0 0 0 41 79 1 0 0 0 0 42 54 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 44 2 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 52 1 0 0 0 0 45 84 1 0 0 0 0 46 53 2 0 0 0 0 46 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 49 51 2 0 0 0 0 49 90 1 0 0 0 0 50 51 1 0 0 0 0 50 91 1 0 0 0 0 52 56 2 0 0 0 0 52 92 1 0 0 0 0 53 56 1 0 0 0 0 53 93 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 94 1 0 0 0 0 58 95 1 0 0 0 0 58 96 1 0 0 0 0 M END > 46935582 > 1 > 1440 > 12 > 12 > 20 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzhngY+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKdv7C0bOUcAhm9hHY2Ae/yeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid > (2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid > (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butyric acid > InChI=1S/C39H46N8O11/c1-20(43-35(53)27(40)19-48)34(52)44-29(14-21-6-10-24(49)11-7-21)36(54)45-30(15-22-8-12-25(50)13-9-22)37(55)46-31(38(56)47-32(39(57)58)17-33(41)51)16-23-18-42-28-5-3-2-4-26(23)28/h2-13,18,20,27,29-32,42,48-50H,14-17,19,40H2,1H3,(H2,41,51)(H,43,53)(H,44,52)(H,45,54)(H,46,55)(H,47,56)(H,57,58)/t20-,27-,29-,30-,31-,32-/m0/s1 > XFUIRGITUHAIHZ-DSDMOJCNSA-N > -3.5 > 802.32860431 > C39H46N8O11 > 802.8 > CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)N > C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)N > 328 > 802.32860431 > 0 > 58 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 20 12 6 22 13 5 14 31 8 14 32 8 26 15 6 34 16 6 39 17 5 57 19 6 23 27 8 23 32 8 27 31 8 27 35 8 31 37 8 33 40 8 33 41 8 35 43 8 36 45 8 36 46 8 37 44 8 40 49 8 41 50 8 43 44 8 45 52 8 46 53 8 49 51 8 50 51 8 52 56 8 53 56 8 $$$$