71535496 -OEChem-05102423462D 112116 0 1 0 0 0 0 0999 V2000 6.9390 0.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 -2.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -6.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2282 1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8961 0.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2532 -1.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 7.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 4.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -1.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -3.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 1.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -7.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 -4.9601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 3.3884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4529 3.0565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -1.7767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2927 0.6624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3642 -4.4220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3857 -4.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2962 -1.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -5.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 3.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5819 1.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -5.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -5.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5174 2.4378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6587 -6.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 4.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5389 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1852 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -5.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -7.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 5.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -5.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1637 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -6.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 2.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 5.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 6.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 2.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 6.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6218 4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8316 1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4744 2.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3661 5.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8101 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1207 2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -1.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -4.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 -4.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -4.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 2.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 -2.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -1.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -0.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -1.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -3.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 2.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 -0.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -0.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 2.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -6.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -7.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 1.3659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -4.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -8.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 2.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2032 -4.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4347 3.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 4.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -5.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -7.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 3.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 5.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 6.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -6.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0925 -6.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1399 -5.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 3.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6390 0.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0603 3.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7802 4.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8276 5.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9521 5.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7274 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0533 7.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 26 2 0 0 0 0 3 29 2 0 0 0 0 4 34 2 0 0 0 0 5 38 2 0 0 0 0 6 44 1 0 0 0 0 6106 1 0 0 0 0 7 44 2 0 0 0 0 8 56 1 0 0 0 0 8112 1 0 0 0 0 9 57 2 0 0 0 0 18 10 1 1 0 0 0 10 25 1 0 0 0 0 10 73 1 0 0 0 0 20 11 1 6 0 0 0 11 26 1 0 0 0 0 11 74 1 0 0 0 0 19 12 1 6 0 0 0 12 29 1 0 0 0 0 12 75 1 0 0 0 0 22 13 1 6 0 0 0 13 38 1 0 0 0 0 13 80 1 0 0 0 0 14 33 1 0 0 0 0 14 36 1 0 0 0 0 14 83 1 0 0 0 0 15 34 1 0 0 0 0 15 54 1 0 0 0 0 15 90 1 0 0 0 0 16 35 1 0 0 0 0 16 57 1 0 0 0 0 16 91 1 0 0 0 0 17 59 1 0 0 0 0 17 62 2 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 18 63 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 64 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 65 1 0 0 0 0 21 27 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 68 1 0 0 0 0 23 31 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 32 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 27 30 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 30 33 1 0 0 0 0 30 40 2 0 0 0 0 31 44 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 42 2 0 0 0 0 32 43 1 0 0 0 0 33 41 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 37 45 2 0 0 0 0 37 46 1 0 0 0 0 39 48 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 47 1 0 0 0 0 40 86 1 0 0 0 0 41 49 1 0 0 0 0 41 87 1 0 0 0 0 42 50 1 0 0 0 0 42 88 1 0 0 0 0 43 51 2 0 0 0 0 43 89 1 0 0 0 0 45 52 1 0 0 0 0 45 92 1 0 0 0 0 46 53 2 0 0 0 0 46 93 1 0 0 0 0 47 49 2 0 0 0 0 47 94 1 0 0 0 0 48 58 1 0 0 0 0 48 59 2 0 0 0 0 49 95 1 0 0 0 0 50 55 2 0 0 0 0 50 96 1 0 0 0 0 51 55 1 0 0 0 0 51 97 1 0 0 0 0 52 56 2 0 0 0 0 52 98 1 0 0 0 0 53 56 1 0 0 0 0 53 99 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 54102 1 0 0 0 0 55103 1 0 0 0 0 57 60 1 0 0 0 0 58 61 2 0 0 0 0 58104 1 0 0 0 0 59105 1 0 0 0 0 60107 1 0 0 0 0 60108 1 0 0 0 0 60109 1 0 0 0 0 61 62 1 0 0 0 0 61110 1 0 0 0 0 62111 1 0 0 0 0 M END > 71535496 > 1 > 1520 > 10 > 9 > 21 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHgAQCAAADCzBngQ+zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2Ae83+KOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-1-oxo-3-(3-pyridinyl)propyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-ylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-ylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-pyridin-3-yl-propanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid > (4S)-4-[[(2S)-2-[[(2S)-2-[[2-acetamido-3-(3-pyridyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]amino]-5-keto-valeric acid > InChI=1S/C45H50N8O9/c1-27(54)49-36(23-30-11-8-20-47-25-30)43(60)51-38(22-29-14-16-32(55)17-15-29)45(62)52-37(21-28-9-4-3-5-10-28)44(61)50-35(18-19-40(56)57)42(59)53-39(41(58)46-2)24-31-26-48-34-13-7-6-12-33(31)34/h3-17,20,25-26,35-39,48,55H,18-19,21-24H2,1-2H3,(H,46,58)(H,49,54)(H,50,61)(H,51,60)(H,52,62)(H,53,59)(H,56,57)/t35-,36?,37-,38-,39-/m0/s1 > DUZYLVCHMSDFDA-YWUKXRNESA-N > 2.8 > 846.37007520 > C45H50N8O9 > 846.9 > CC(=O)NC(CC1=CN=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC > CC(=O)NC(CC1=CN=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)NC > 261 > 846.37007520 > 0 > 62 > 4 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 18 10 5 20 11 6 19 12 6 22 13 6 14 33 8 14 36 8 17 59 8 17 62 8 27 30 8 27 36 8 30 33 8 30 40 8 32 42 8 32 43 8 33 41 8 35 39 3 37 45 8 37 46 8 40 47 8 41 49 8 42 50 8 43 51 8 45 52 8 46 53 8 47 49 8 48 58 8 48 59 8 50 55 8 51 55 8 52 56 8 53 56 8 58 61 8 61 62 8 $$$$