69964290 -OEChem-04232411452D 94 97 0 1 0 0 0 0 0999 V2000 5.9924 -2.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 0.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -5.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 3.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 7.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -0.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -3.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 2.0488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -6.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 3.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8384 1.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -4.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -1.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2601 -1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.0983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3281 -3.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9709 -2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 -4.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -5.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 3.2056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0927 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -4.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -6.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 3.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -5.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 4.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -5.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -6.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 2.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 5.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 4.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 6.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4347 5.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 6.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 -0.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2806 -1.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 -1.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 0.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9569 -0.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 1.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -3.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -0.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -3.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -4.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5698 -0.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1631 -0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 -2.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 0.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 0.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 2.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 3.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8394 1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8555 2.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4487 3.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -7.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 3.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -7.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 2.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 0.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0310 1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2525 0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -5.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -6.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3885 -4.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -3.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 4.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 5.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 5.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 3.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 4.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5381 4.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 6.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0414 5.6469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6842 7.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 30 2 0 0 0 0 5 46 1 0 0 0 0 5 93 1 0 0 0 0 6 49 1 0 0 0 0 6 94 1 0 0 0 0 14 7 1 1 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 18 8 1 6 0 0 0 8 19 1 0 0 0 0 8 62 1 0 0 0 0 17 9 1 6 0 0 0 9 28 1 0 0 0 0 9 65 1 0 0 0 0 10 31 1 0 0 0 0 10 33 1 0 0 0 0 10 72 1 0 0 0 0 25 11 1 1 0 0 0 11 41 1 0 0 0 0 11 74 1 0 0 0 0 12 27 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 30 1 0 0 0 0 13 82 1 0 0 0 0 13 83 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 21 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 18 56 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 27 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 23 29 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 33 2 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 44 2 0 0 0 0 35 45 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 37 42 1 0 0 0 0 37 76 1 0 0 0 0 38 43 2 0 0 0 0 38 77 1 0 0 0 0 39 40 2 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 46 2 0 0 0 0 42 87 1 0 0 0 0 43 46 1 0 0 0 0 43 88 1 0 0 0 0 44 47 1 0 0 0 0 44 89 1 0 0 0 0 45 48 2 0 0 0 0 45 90 1 0 0 0 0 47 49 2 0 0 0 0 47 91 1 0 0 0 0 48 49 1 0 0 0 0 48 92 1 0 0 0 0 M END > 69964290 > 1 > 1060 > 8 > 9 > 18 > AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzBngQ+xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide > (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-1-oxopropyl]amino]-1-oxopropyl]amino]hexanamide > (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide > (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide > (2S)-6-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide > (2S)-6-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]hexanamide > InChI=1S/C36H45N7O6/c1-39-31(18-22-9-13-25(44)14-10-22)35(48)43-32(19-23-11-15-26(45)16-12-23)36(49)41-29(8-4-5-17-37)34(47)42-30(33(38)46)20-24-21-40-28-7-3-2-6-27(24)28/h2-3,6-7,9-16,21,29-32,39-40,44-45H,4-5,8,17-20,37H2,1H3,(H2,38,46)(H,41,49)(H,42,47)(H,43,48)/t29-,30-,31-,32-/m0/s1 > QYTWEHPGGWMMAE-YDPTYEFTSA-N > 1.9 > 671.34313218 > C36H45N7O6 > 671.8 > CNC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N > CN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N > 225 > 671.34313218 > 0 > 49 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 31 8 10 33 8 25 11 5 24 26 8 24 33 8 26 31 8 26 34 8 29 37 8 29 38 8 31 36 8 34 39 8 35 44 8 35 45 8 36 40 8 37 42 8 38 43 8 39 40 8 42 46 8 43 46 8 44 47 8 45 48 8 47 49 8 48 49 8 14 7 5 18 8 6 17 9 6 $$$$