69795687 -OEChem-04242410312D 115118 0 1 0 0 0 0 0999 V2000 8.1886 -0.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -4.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -5.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4097 3.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -6.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4168 -1.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1628 3.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -2.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -0.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 2.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -7.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0741 4.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 0.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 5.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 2.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 7.6243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 7.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -2.7508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8349 -1.3879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8994 -2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 1.2575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9674 -4.8581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5028 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -3.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -5.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7634 3.6966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5422 -0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 2.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6159 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -6.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7920 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1491 -2.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4980 1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5827 2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7705 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1276 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4383 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4317 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3138 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 6.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 -3.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 -0.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -1.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 -2.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9810 1.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -3.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -4.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 -2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 -1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -4.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -4.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7523 -0.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -3.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5357 2.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 1.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3701 3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -0.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 -0.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 3.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -6.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -8.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 4.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 3.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3779 -0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9565 -3.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 0.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 3.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 5.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6807 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 4.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8103 5.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9631 -0.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 -2.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8939 1.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4111 4.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -5.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8309 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7097 3.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 2.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 2.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 8.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 7.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 7.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 6.6248 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 3 31 2 0 0 0 0 4 43 1 0 0 0 0 4105 1 0 0 0 0 5 39 2 0 0 0 0 6 43 2 0 0 0 0 7 56 1 0 0 0 0 7106 1 0 0 0 0 8 59 1 0 0 0 0 8107 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 9 67 1 0 0 0 0 10 22 1 0 0 0 0 10 31 1 0 0 0 0 10 75 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 11 76 1 0 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 12 79 1 0 0 0 0 13 40 1 0 0 0 0 13 42 1 0 0 0 0 13 86 1 0 0 0 0 14 36 1 0 0 0 0 14 95 1 0 0 0 0 14 96 1 0 0 0 0 15 37 1 0 0 0 0 15 60 2 0 0 0 0 16 51 1 0 0 0 0 16 61 2 0 0 0 0 17 60 1 0 0 0 0 17108 1 0 0 0 0 17109 1 0 0 0 0 18 60 1 0 0 0 0 18110 1 0 0 0 0 18111 1 0 0 0 0 19 61 1 0 0 0 0 19112 1 0 0 0 0 19113 1 0 0 0 0 20 61 1 0 0 0 0 20114 1 0 0 0 0 20115 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 62 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 63 1 0 0 0 0 23 29 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 25 68 1 0 0 0 0 26 34 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 29 37 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 32 41 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 35 1 0 0 0 0 33 42 2 0 0 0 0 34 46 2 0 0 0 0 34 47 1 0 0 0 0 35 40 1 0 0 0 0 35 45 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 44 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 40 48 2 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 42 85 1 0 0 0 0 44 51 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 45 52 1 0 0 0 0 45 89 1 0 0 0 0 46 54 1 0 0 0 0 46 90 1 0 0 0 0 47 55 2 0 0 0 0 47 91 1 0 0 0 0 48 53 1 0 0 0 0 48 92 1 0 0 0 0 49 57 1 0 0 0 0 49 93 1 0 0 0 0 50 58 2 0 0 0 0 50 94 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 52 53 2 0 0 0 0 52 99 1 0 0 0 0 53100 1 0 0 0 0 54 56 2 0 0 0 0 54101 1 0 0 0 0 55 56 1 0 0 0 0 55102 1 0 0 0 0 57 59 2 0 0 0 0 57103 1 0 0 0 0 58 59 1 0 0 0 0 58104 1 0 0 0 0 M END > 69795687 > 1 > 1490 > 11 > 13 > 23 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADCzBngQ9zvLJkgCoAzX3fACCgCExIiAI2aG+bJgKZvLCkbOUcAhk1hHY2AeY2fKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > 2-[[2-[[2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > 2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)propanoic acid > 2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > 2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > 2-[[2-[[2-[[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > 2-[[2-[[2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C41H54N12O8/c42-29(6-3-17-47-40(43)44)35(56)51-32(19-23-9-13-26(54)14-10-23)38(59)52-33(20-24-11-15-27(55)16-12-24)37(58)50-31(8-4-18-48-41(45)46)36(57)53-34(39(60)61)21-25-22-49-30-7-2-1-5-28(25)30/h1-2,5,7,9-16,22,29,31-34,49,54-55H,3-4,6,8,17-21,42H2,(H,50,58)(H,51,56)(H,52,59)(H,53,57)(H,60,61)(H4,43,44,47)(H4,45,46,48) > GGYVUDMEBYSCJI-UHFFFAOYSA-N > -3.1 > 842.41875673 > C41H54N12O8 > 842.9 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)N > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)N > 365 > 842.41875673 > 0 > 61 > 0 > 5 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 13 40 8 13 42 8 36 14 3 21 23 3 22 26 3 24 32 3 25 30 3 33 35 8 33 42 8 34 46 8 34 47 8 35 40 8 35 45 8 40 48 8 41 49 8 41 50 8 45 52 8 46 54 8 47 55 8 48 53 8 49 57 8 50 58 8 52 53 8 54 56 8 55 56 8 57 59 8 58 59 8 $$$$