71305078 -OEChem-05102422152D 93 93 0 1 0 0 0 0 0999 V2000 8.9282 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 23 2 0 0 0 0 3 26 2 0 0 0 0 4 30 2 0 0 0 0 5 37 1 0 0 0 0 5 90 1 0 0 0 0 6 37 2 0 0 0 0 7 38 2 0 0 0 0 8 39 2 0 0 0 0 15 9 1 1 0 0 0 9 30 1 0 0 0 0 9 55 1 0 0 0 0 17 10 1 6 0 0 0 10 26 1 0 0 0 0 10 56 1 0 0 0 0 21 11 1 6 0 0 0 11 22 1 0 0 0 0 11 57 1 0 0 0 0 12 23 1 0 0 0 0 32 12 1 6 0 0 0 12 74 1 0 0 0 0 27 13 1 1 0 0 0 13 38 1 0 0 0 0 13 82 1 0 0 0 0 14 39 1 0 0 0 0 14 91 1 0 0 0 0 14 92 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 21 54 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 31 35 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 39 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 40 83 1 0 0 0 0 41 44 2 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 45 2 0 0 0 0 43 88 1 0 0 0 0 44 45 1 0 0 0 0 44 89 1 0 0 0 0 45 93 1 0 0 0 0 M END > 71305078 > 1 > 1040 > 8 > 7 > 19 > AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQyCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAklgCYiAecy6COAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propionic acid > InChI=1S/C31H48N6O8/c1-17(2)14-23(36-28(41)22(34-20(6)38)12-13-26(32)39)29(42)33-19(5)27(40)35-24(15-18(3)4)30(43)37-25(31(44)45)16-21-10-8-7-9-11-21/h7-11,17-19,22-25H,12-16H2,1-6H3,(H2,32,39)(H,33,42)(H,34,38)(H,35,40)(H,36,41)(H,37,43)(H,44,45)/t19-,22-,23-,24-,25-/m0/s1 > WQSSBBCNZULATI-WIGBTLJFSA-N > 0.1 > 632.35336251 > C31H48N6O8 > 632.7 > CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C > C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C > 226 > 632.35336251 > 0 > 45 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 10 6 21 11 6 32 12 6 27 13 5 36 40 8 36 41 8 40 43 8 41 44 8 43 45 8 44 45 8 15 9 5 $$$$