49863548 -OEChem-05132409162D 121124 0 1 0 0 0 0 0999 V2000 10.9270 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3911 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2571 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5251 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -5.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5251 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6590 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7259 -7.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -8.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 -7.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -7.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5968 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7308 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9570 -3.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -4.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -4.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -4.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6590 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0610 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6678 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3911 5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2571 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5251 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9270 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1231 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2571 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3911 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6590 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6859 -6.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -6.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 -7.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5414 -8.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 -8.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1188 -8.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7362 -8.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1390 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5376 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5979 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6390 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -5.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6715 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -5.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -2.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1960 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5979 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1824 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5809 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8541 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7202 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -3.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2561 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9881 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1960 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9829 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3900 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4331 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6601 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8131 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6371 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2571 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8771 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3164 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7149 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3490 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1960 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9690 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2571 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5979 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 40 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 35 2 0 0 0 0 6 42 2 0 0 0 0 7 52 2 0 0 0 0 8 56 1 0 0 0 0 8116 1 0 0 0 0 9 55 2 0 0 0 0 10 57 2 0 0 0 0 11 61 1 0 0 0 0 11117 1 0 0 0 0 12 61 2 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 30 1 0 0 0 0 14 29 1 0 0 0 0 14 32 1 0 0 0 0 14 72 1 0 0 0 0 31 15 1 6 0 0 0 15 78 1 0 0 0 0 15 79 1 0 0 0 0 16 35 1 0 0 0 0 16 37 1 0 0 0 0 16 80 1 0 0 0 0 17 39 1 0 0 0 0 17 41 1 0 0 0 0 17 85 1 0 0 0 0 18 42 1 0 0 0 0 46 18 1 1 0 0 0 18 89 1 0 0 0 0 49 19 1 6 0 0 0 19 52 1 0 0 0 0 19100 1 0 0 0 0 45 20 1 1 0 0 0 20 57 1 0 0 0 0 20101 1 0 0 0 0 54 21 1 6 0 0 0 21 55 1 0 0 0 0 21104 1 0 0 0 0 22 60 1 0 0 0 0 22 63 2 0 0 0 0 23 63 1 0 0 0 0 23118 1 0 0 0 0 23119 1 0 0 0 0 24 63 1 0 0 0 0 24120 1 0 0 0 0 24121 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 64 1 6 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 1 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 36 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 37 42 1 6 0 0 0 37 81 1 0 0 0 0 38 41 1 0 0 0 0 38 43 2 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 44 2 0 0 0 0 43 47 1 0 0 0 0 43 86 1 0 0 0 0 44 51 1 0 0 0 0 44 87 1 0 0 0 0 45 48 1 0 0 0 0 45 52 1 0 0 0 0 45 88 1 0 0 0 0 46 55 1 0 0 0 0 46 56 1 0 0 0 0 46 90 1 0 0 0 0 47 51 2 0 0 0 0 47 91 1 0 0 0 0 48 53 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 0 0 0 0 49 94 1 0 0 0 0 50 58 1 0 0 0 0 50 59 1 0 0 0 0 50 95 1 0 0 0 0 51 96 1 0 0 0 0 53 60 1 0 0 0 0 53 97 1 0 0 0 0 53 98 1 0 0 0 0 54 57 1 0 0 0 0 54 62 1 0 0 0 0 54 99 1 0 0 0 0 56102 1 0 0 0 0 56103 1 0 0 0 0 58105 1 0 0 0 0 58106 1 0 0 0 0 58107 1 0 0 0 0 59108 1 0 0 0 0 59109 1 0 0 0 0 59110 1 0 0 0 0 60111 1 0 0 0 0 60112 1 0 0 0 0 62113 1 0 0 0 0 62114 1 0 0 0 0 62115 1 0 0 0 0 M END > 49863548 > 1 > 1690 > 14 > 12 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADSjl3ga/yPPJkgCoAzX3fACCgCExAiAI2aG4ZJgKcPbAkbGUYAhmtgDYyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-8-yl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-azanyl-11-(1H-indol-3-ylmethyl)-2,10,13-tris(oxidanylidene)-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-8-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoic acid > (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-triketo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butyric acid > InChI=1S/C39H58N12O10S2/c1-19(2)30(38(60)61)50-32(54)25(10-6-12-43-39(41)42)46-31(53)20(3)45-34(56)27(16-52)48-35(57)28-18-63-62-17-23(40)37(59)51-13-7-11-29(51)36(58)47-26(33(55)49-28)14-21-15-44-24-9-5-4-8-22(21)24/h4-5,8-9,15,19-20,23,25-30,44,52H,6-7,10-14,16-18,40H2,1-3H3,(H,45,56)(H,46,53)(H,47,58)(H,48,57)(H,49,55)(H,50,54)(H,60,61)(H4,41,42,43)/t20-,23-,25-,26-,27-,28-,29-,30-/m0/s1 > SIBTYDRCKQCPHO-MRCLABRJSA-N > -4.3 > 918.38402844 > C39H58N12O10S2 > 919.1 > CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CSSCC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)N > C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)N > 409 > 918.38402844 > 0 > 63 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 31 15 6 17 39 8 17 41 8 46 18 5 49 19 6 45 20 5 54 21 6 25 64 6 32 33 5 36 38 8 36 39 8 37 42 6 38 41 8 38 43 8 41 44 8 43 47 8 44 51 8 47 51 8 $$$$