70423478 -OEChem-05132417372D 104108 0 1 0 0 0 0 0999 V2000 5.6352 0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 3.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -4.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 -2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 4.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 4.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 3.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 1.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -1.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 1.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -3.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -5.8240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 3.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 -1.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -0.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2601 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -3.0578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3496 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 2.0267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9064 -0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -2.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -5.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -3.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 4.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 4.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 5.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 6.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 6.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 -5.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2671 -4.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 -6.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9350 -5.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -6.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 -0.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7864 0.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0288 0.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 -1.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 -1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 -3.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -1.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -3.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 2.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 -0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6752 -0.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 1.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 1.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0479 -1.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 -2.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -4.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -5.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -6.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -3.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 3.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -4.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9668 -1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -0.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 2.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 1.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -5.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 4.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1472 -3.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3895 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 5.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 5.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0240 7.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 3.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 6.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3713 -5.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -7.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 -5.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0384 -6.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 2 0 0 0 0 3 29 2 0 0 0 0 4 35 1 0 0 0 0 4 47 1 0 0 0 0 5 35 2 0 0 0 0 6 41 2 0 0 0 0 7 44 1 0 0 0 0 7 95 1 0 0 0 0 8 46 1 0 0 0 0 8 98 1 0 0 0 0 9 46 2 0 0 0 0 16 10 1 6 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 21 1 0 0 0 0 22 11 1 1 0 0 0 11 71 1 0 0 0 0 19 12 1 1 0 0 0 12 35 1 0 0 0 0 12 76 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 78 1 0 0 0 0 14 29 1 0 0 0 0 14 39 1 0 0 0 0 14 41 1 0 0 0 0 15 28 1 0 0 0 0 15 84 1 0 0 0 0 15 85 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 59 1 0 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 23 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 64 1 0 0 0 0 20 25 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 68 1 0 0 0 0 23 28 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 34 2 0 0 0 0 31 77 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 79 1 0 0 0 0 34 40 1 0 0 0 0 34 80 1 0 0 0 0 36 42 1 0 0 0 0 36 81 1 0 0 0 0 37 43 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 46 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 41 45 1 0 0 0 0 42 44 2 0 0 0 0 42 89 1 0 0 0 0 43 44 1 0 0 0 0 43 90 1 0 0 0 0 45 48 2 0 0 0 0 45 49 1 0 0 0 0 47 50 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 51 1 0 0 0 0 48 93 1 0 0 0 0 49 52 2 0 0 0 0 49 94 1 0 0 0 0 50 54 2 0 0 0 0 50 55 1 0 0 0 0 51 53 2 0 0 0 0 51 96 1 0 0 0 0 52 53 1 0 0 0 0 52 97 1 0 0 0 0 53 99 1 0 0 0 0 54 56 1 0 0 0 0 54100 1 0 0 0 0 55 57 2 0 0 0 0 55101 1 0 0 0 0 56 58 2 0 0 0 0 56102 1 0 0 0 0 57 58 1 0 0 0 0 57103 1 0 0 0 0 58104 1 0 0 0 0 M END > 70423478 > 1 > 1360 > 10 > 7 > 20 > AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADCzhngY8zvPJlgCoAzX3XACCgCA1IiAI2aG+bNkKZvLCtbuccQhk1jHY+YeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-benzoyl-amino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-benzoylamino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-benzoylamino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-benzoylamino]acetic acid > 2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(phenylcarbonyl)amino]ethanoic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-benzoyl-amino]acetic acid > InChI=1S/C43H46N6O9/c44-22-10-9-17-35(46-40(54)36(24-31-25-45-34-16-8-7-15-33(31)34)48-43(57)58-27-29-11-3-1-4-12-29)39(53)47-37(23-28-18-20-32(50)21-19-28)42(56)49(26-38(51)52)41(55)30-13-5-2-6-14-30/h1-8,11-16,18-21,25,35-37,45,50H,9-10,17,22-24,26-27,44H2,(H,46,54)(H,47,53)(H,48,57)(H,51,52)/t35-,36-,37-/m0/s1 > XLSMRFGLUIFYRH-FSEITFBQSA-N > 2.3 > 790.33262707 > C43H46N6O9 > 790.9 > C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N(CC(=O)O)C(=O)C5=CC=CC=C5 > C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N(CC(=O)O)C(=O)C5=CC=CC=C5 > 233 > 790.33262707 > 0 > 58 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 10 6 22 11 5 19 12 5 13 30 8 13 31 8 25 27 8 25 31 8 27 30 8 27 33 8 30 34 8 32 36 8 32 37 8 33 38 8 34 40 8 36 42 8 37 43 8 38 40 8 42 44 8 43 44 8 45 48 8 45 49 8 48 51 8 49 52 8 50 54 8 50 55 8 51 53 8 52 53 8 54 56 8 55 57 8 56 58 8 57 58 8 $$$$