9938933 -OEChem-05112418492D 83 85 0 1 0 0 0 0 0999 V2000 2.4612 3.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 0.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 4.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -6.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8307 3.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1873 7.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.8863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 3.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8416 3.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0117 5.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5886 6.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.2391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6825 2.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 3.2876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.2555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5827 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 3.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -5.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -5.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -5.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4294 4.7429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0227 5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4240 4.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0063 5.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5940 6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 2.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 1.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 3.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 4.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 1.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 3.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 4.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -2.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -2.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 3.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.3755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -3.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 -3.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0938 3.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -5.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -5.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 4.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 5.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7705 6.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 5.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -7.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7596 6.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8354 4.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5635 5.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9530 6.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8407 5.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 59 1 0 0 0 0 2 24 2 0 0 0 0 3 26 2 0 0 0 0 4 27 2 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 39 1 0 0 0 0 7 78 1 0 0 0 0 8 42 2 0 0 0 0 9 44 2 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 28 13 1 6 0 0 0 13 32 1 0 0 0 0 13 63 1 0 0 0 0 14 33 1 0 0 0 0 40 14 1 6 0 0 0 14 71 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 79 1 0 0 0 0 16 44 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 6 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 6 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 9938933 > 1 > 1110 > 9 > 7 > 12 > AAADcfB7vAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgKdjKCkTOUcAAm1hGYmAe6yaCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(1R)-2-[(2-amino-2-oxo-ethyl)amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidine-2-carboxamide > (2R,4S)-1-[[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxy-2-pyrrolidinecarboxamide > (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide > (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide > (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonyl-N-[2-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide > (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]prolyl]-N-[2-[[(1R)-2-[(2-amino-2-keto-ethyl)amino]-2-keto-1-methyl-ethyl]amino]-2-keto-ethyl]-4-hydroxy-pyrrolidine-2-carboxamide > InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1 > GFJRASPBQLDRRY-TWTQBQJDSA-N > -2.3 > 617.28092585 > C28H39N7O9 > 617.7 > CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C1CC(CN1C(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C)O > C[C@H](C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H]1C[C@@H](CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)C)O > 241 > 617.28092585 > 0 > 44 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 22 1 5 28 13 6 40 14 6 17 24 6 18 27 6 31 34 8 31 35 8 34 37 8 35 38 8 37 39 8 38 39 8 $$$$