49863546 -OEChem-04262404482D 125128 0 1 0 0 0 0 0999 V2000 15.9292 3.8849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 2.8849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.1613 1.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7953 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 -0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 2.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5273 2.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 -0.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5273 4.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 0.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2362 -2.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 0.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.6151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5273 1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4735 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0571 1.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4735 2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 3.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7953 -0.6151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7953 -1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7953 4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 -2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7643 -3.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5691 -1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7428 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0965 -3.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4651 0.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0535 -4.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0010 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4072 -4.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 2.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1350 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3857 -5.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6173 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 0.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0109 0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5180 1.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5180 2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0109 2.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2225 3.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 4.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1982 -0.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3322 -0.9251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1847 -1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5832 -2.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1938 4.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3967 4.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5273 5.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0643 4.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2392 1.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6969 -1.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8512 2.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4526 2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8525 -2.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4898 -3.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0021 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 1.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 2.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6602 -4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9931 -5.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 1.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 3.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5783 -5.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6772 -0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0757 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -2.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -1.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9091 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 3.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2891 3.4218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.5049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -1.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -3.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 41 1 0 0 0 0 3 30 2 0 0 0 0 4 31 2 0 0 0 0 5 36 2 0 0 0 0 6 43 2 0 0 0 0 53 7 1 6 0 0 0 7119 1 0 0 0 0 8 54 2 0 0 0 0 9 55 2 0 0 0 0 10 57 2 0 0 0 0 11 59 1 0 0 0 0 11120 1 0 0 0 0 12 64 1 0 0 0 0 12121 1 0 0 0 0 13 64 2 0 0 0 0 14 26 1 0 0 0 0 14 29 1 0 0 0 0 14 31 1 0 0 0 0 15 30 1 0 0 0 0 15 33 1 0 0 0 0 15 74 1 0 0 0 0 32 16 1 6 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 17 36 1 0 0 0 0 17 38 1 0 0 0 0 17 83 1 0 0 0 0 18 40 1 0 0 0 0 18 42 1 0 0 0 0 18 87 1 0 0 0 0 19 43 1 0 0 0 0 46 19 1 1 0 0 0 19 92 1 0 0 0 0 45 20 1 1 0 0 0 20 55 1 0 0 0 0 20 99 1 0 0 0 0 48 21 1 6 0 0 0 21 57 1 0 0 0 0 21104 1 0 0 0 0 50 22 1 6 0 0 0 22 54 1 0 0 0 0 22105 1 0 0 0 0 23 62 1 0 0 0 0 23 65 2 0 0 0 0 24 65 1 0 0 0 0 24122 1 0 0 0 0 24123 1 0 0 0 0 25 65 1 0 0 0 0 25124 1 0 0 0 0 25125 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 66 1 6 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 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 1 0 0 0 33 36 1 0 0 0 0 33 75 1 0 0 0 0 34 37 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 38 43 1 6 0 0 0 38 82 1 0 0 0 0 39 42 1 0 0 0 0 39 44 2 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 47 2 0 0 0 0 44 51 1 0 0 0 0 44 88 1 0 0 0 0 45 49 1 0 0 0 0 45 54 1 0 0 0 0 45 89 1 0 0 0 0 46 57 1 0 0 0 0 46 59 1 0 0 0 0 46 90 1 0 0 0 0 47 56 1 0 0 0 0 47 93 1 0 0 0 0 48 53 1 0 0 0 0 48 55 1 0 0 0 0 48 91 1 0 0 0 0 49 58 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 52 1 0 0 0 0 50 64 1 0 0 0 0 50 96 1 0 0 0 0 51 56 2 0 0 0 0 51 98 1 0 0 0 0 52 60 1 0 0 0 0 52 61 1 0 0 0 0 52 97 1 0 0 0 0 53 63 1 0 0 0 0 53100 1 0 0 0 0 56103 1 0 0 0 0 58 62 1 0 0 0 0 58101 1 0 0 0 0 58102 1 0 0 0 0 59106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 60109 1 0 0 0 0 60110 1 0 0 0 0 61111 1 0 0 0 0 61112 1 0 0 0 0 61113 1 0 0 0 0 62114 1 0 0 0 0 62115 1 0 0 0 0 63116 1 0 0 0 0 63117 1 0 0 0 0 63118 1 0 0 0 0 M END > 49863546 > 1 > 1740 > 15 > 13 > 18 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3ga/yPPJkgCoAzX3fACCgCExAiAI2aG4ZJgKcPbAkbGUYAhmtgDYyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoic acid > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-hydroxy-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoic acid > (2S)-2-[[(2S)-2-[[(2S,3R)-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]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butyric acid > InChI=1S/C40H60N12O11S2/c1-19(2)30(39(62)63)50-32(55)25(10-6-12-44-40(42)43)46-37(60)31(20(3)54)51-34(57)27(16-53)48-35(58)28-18-65-64-17-23(41)38(61)52-13-7-11-29(52)36(59)47-26(33(56)49-28)14-21-15-45-24-9-5-4-8-22(21)24/h4-5,8-9,15,19-20,23,25-31,45,53-54H,6-7,10-14,16-18,41H2,1-3H3,(H,46,60)(H,47,59)(H,48,58)(H,49,56)(H,50,55)(H,51,57)(H,62,63)(H4,42,43,44)/t20-,23+,25+,26+,27+,28+,29+,30+,31+/m1/s1 > TZQJMVFMFCSHHO-OEQDKMDKSA-N > -4.9 > 948.39459312 > C40H60N12O11S2 > 949.1 > CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)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@@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)O > 430 > 948.39459312 > 0 > 65 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 32 16 6 18 40 8 18 42 8 46 19 5 45 20 5 48 21 6 50 22 6 26 66 6 33 34 5 37 39 8 37 40 8 38 43 6 39 42 8 39 44 8 42 47 8 44 51 8 47 56 8 51 56 8 53 7 6 $$$$