16760125 -OEChem-04192419172D 119120 0 1 0 0 0 0 0999 V2000 12.2382 1.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1042 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.2889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1042 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1760 4.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3100 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.4229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3100 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3100 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0061 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0061 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 4.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2382 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2382 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3881 6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 1.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 3.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9091 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 7.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 6.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 5.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 5.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1032 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9501 -2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5431 -0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6961 -0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4692 -3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3161 -3.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5431 -2.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2382 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8488 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8522 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2507 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1601 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7616 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0295 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4281 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6412 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1042 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7751 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9692 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7751 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9692 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7751 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8352 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1109 1 0 0 0 0 2 20 2 0 0 0 0 25 3 1 6 0 0 0 3 97 1 0 0 0 0 4 29 1 0 0 0 0 4104 1 0 0 0 0 5 29 2 0 0 0 0 6 33 2 0 0 0 0 7 38 2 0 0 0 0 8 41 2 0 0 0 0 9 45 2 0 0 0 0 10 56 1 0 0 0 0 10119 1 0 0 0 0 11 17 1 0 0 0 0 18 11 1 1 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 28 12 1 6 0 0 0 12 38 1 0 0 0 0 19 13 1 6 0 0 0 13 33 1 0 0 0 0 13 73 1 0 0 0 0 37 14 1 6 0 0 0 14 45 1 0 0 0 0 14102 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 15103 1 0 0 0 0 39 16 1 1 0 0 0 16107 1 0 0 0 0 16108 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 59 1 0 0 0 0 21 26 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 30 1 0 0 0 0 25 71 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 72 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 37 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 42 1 0 0 0 0 37 93 1 0 0 0 0 38 39 1 0 0 0 0 39 43 1 0 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 42 46 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43 47 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44 45 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 46 48 2 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 48110 1 0 0 0 0 49 53 2 0 0 0 0 49111 1 0 0 0 0 50 54 1 0 0 0 0 50112 1 0 0 0 0 51 55 2 0 0 0 0 51113 1 0 0 0 0 52 57 2 0 0 0 0 52114 1 0 0 0 0 53 57 1 0 0 0 0 53115 1 0 0 0 0 54 56 2 0 0 0 0 54116 1 0 0 0 0 55 56 1 0 0 0 0 55117 1 0 0 0 0 57118 1 0 0 0 0 M END > 16760125 > 1 > 1350 > 11 > 8 > 21 > AAADcfB/vABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAADbzl2AayDoPAAgSIAiHSGAACAAAgIAAIiIGOCIgKdjaCkTOUcAAl9hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-hydroxy-butanoic acid > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-tert-butylamino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]-tert-butylamino]-3-hydroxybutanoic acid > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-tert-butylamino]-3-hydroxybutanoic acid > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-tert-butylamino]-3-hydroxybutanoic acid > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-oxidanyl-butanoic acid > (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butyl-amino]-3-mercapto-propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]-tert-butyl-amino]-3-hydroxy-butyric acid > InChI=1S/C41H62N6O9S/c1-24(2)19-31(38(54)47(41(7,8)9)34(25(3)48)39(55)56)45-35(51)30(21-26-13-11-10-12-14-26)44-33(50)22-43-36(52)32(23-57)46(40(4,5)6)37(53)29(42)20-27-15-17-28(49)18-16-27/h10-18,24-25,29-32,34,48-49,57H,19-23,42H2,1-9H3,(H,43,52)(H,44,50)(H,45,51)(H,55,56)/t25-,29-,30-,31-,32-,34-/m0/s1 > DKELEHWYMDONTP-DHWQJOKWSA-N > 1.1 > 814.42989875 > C41H62N6O9S > 815.0 > CC(C)CC(C(=O)N(C(C(C)O)C(=O)O)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CS)N(C(=O)C(CC2=CC=C(C=C2)O)N)C(C)(C)C > C[C@@H]([C@@H](C(=O)O)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CS)N(C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(C)(C)C)C(C)(C)C)O > 233 > 814.42989875 > 0 > 57 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 18 11 5 28 12 6 19 13 6 37 14 6 39 16 5 25 3 6 46 48 8 46 49 8 47 50 8 47 51 8 48 52 8 49 53 8 50 54 8 51 55 8 52 57 8 53 57 8 54 56 8 55 56 8 $$$$