71464611 -OEChem-05062419482D 82 84 0 1 0 0 0 0 0999 V2000 7.2566 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 4.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 2.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 7.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -2.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 -5.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3532 -7.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7068 -7.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -2.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9209 1.3227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9710 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.7618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8994 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 4.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 -5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 5.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 6.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 5.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6853 -6.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -1.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -2.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 -3.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 0.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -3.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -4.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -4.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -3.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 3.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 0.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 1.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 3.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 4.4203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 5.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6742 -2.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4528 -1.8095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7812 -4.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 -5.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 2.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 4.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 6.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 5.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 7.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1606 -8.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9598 -7.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -7.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 8.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 2 0 0 0 0 3 31 1 0 0 0 0 3 72 1 0 0 0 0 4 29 2 0 0 0 0 5 38 1 0 0 0 0 5 77 1 0 0 0 0 6 38 2 0 0 0 0 7 43 1 0 0 0 0 7 82 1 0 0 0 0 16 8 1 1 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 20 1 0 0 0 0 22 9 1 6 0 0 0 9 54 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 11 29 1 0 0 0 0 30 11 1 6 0 0 0 11 63 1 0 0 0 0 21 12 1 1 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 34 1 0 0 0 0 13 44 2 0 0 0 0 14 44 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 15 81 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 29 1 0 0 0 0 22 31 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 32 2 0 0 0 0 26 53 1 0 0 0 0 27 34 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 35 1 0 0 0 0 28 58 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 37 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 M END > 71464611 > 1 > 1000 > 9 > 10 > 16 > AAADcfB7+AAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADCzhngY9zvLJkgCoAzX3fACCgCExIiAI2aG+bJgKdvbCkbOUcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid > InChI=1S/C29H38N8O7/c30-20(5-3-11-33-29(31)32)25(40)35-22(13-17-14-34-21-6-2-1-4-19(17)21)26(41)37-24(15-38)27(42)36-23(28(43)44)12-16-7-9-18(39)10-8-16/h1-2,4,6-10,14,20,22-24,34,38-39H,3,5,11-13,15,30H2,(H,35,40)(H,36,42)(H,37,41)(H,43,44)(H4,31,32,33)/t20-,22-,23-,24-/m0/s1 > YIPPLTJOZWIWIK-BIHRQFPBSA-N > -3.9 > 610.28634558 > C29H38N8O7 > 610.7 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N > C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N > 271 > 610.28634558 > 0 > 44 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 24 8 10 26 8 30 11 6 21 12 5 18 19 8 18 26 8 19 24 8 19 28 8 24 32 8 28 35 8 32 36 8 35 36 8 37 39 8 37 40 8 39 41 8 40 42 8 41 43 8 42 43 8 16 8 5 22 9 6 $$$$