104787 -OEChem-04262414472D 83 85 0 1 0 0 0 0 0999 V2000 9.1200 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6112 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -1.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1200 1.2990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5263 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3271 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5859 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 3.0311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1200 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2539 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -3.0311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6200 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 4.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 4.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -2.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0882 -1.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7883 -1.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2800 -2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 -2.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8887 -0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7655 -0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7655 0.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7464 0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1848 0.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4255 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 -2.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 2.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 3.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 4.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 1.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 1.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 -2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -4.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 -0.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 5.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 4.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -3.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 7.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 5.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 7.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -6.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 32 2 0 0 0 0 9 44 1 0 0 0 0 9 83 1 0 0 0 0 17 10 1 1 0 0 0 10 27 1 0 0 0 0 10 59 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 60 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 65 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 68 1 0 0 0 0 28 14 1 1 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 6 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 1 0 0 0 24 61 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 74 1 0 0 0 0 36 40 2 0 0 0 0 36 75 1 0 0 0 0 37 42 1 0 0 0 0 37 76 1 0 0 0 0 38 43 2 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 M END > 104787 > 1 > 1040 > 10 > 7 > 7 > AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzB2AQyDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKZjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3,3,14,14-tetramethyl-6,9,12-trioxo-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > (4S,7S,13S)-13-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3,3,14,14-tetramethyl-6,9,12-tris(oxidanylidene)-7-(phenylmethyl)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-triketo-3,3,14,14-tetramethyl-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid > InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1 > MCMMCRYPQBNCPH-WMIMKTLMSA-N > -0.6 > 645.22909095 > C30H39N5O7S2 > 645.8 > CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C > CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C > 251 > 645.22909095 > 0 > 44 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 10 5 28 14 5 18 26 6 24 29 5 33 35 8 33 36 8 34 37 8 34 38 8 35 39 8 36 40 8 37 42 8 38 43 8 39 41 8 40 41 8 42 44 8 43 44 8 $$$$