CDK 1030232202 140141 0 0 0 0 0 0 0 0999 V2000 26.4351 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7206 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0062 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7206 4.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0062 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0062 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4351 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2917 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7206 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2917 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1495 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6803 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2917 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2917 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5772 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8640 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9384 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0062 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5772 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8627 4.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5772 5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5785 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8995 1.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1153 2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6721 1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8627 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8627 6.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2929 4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4339 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0598 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8126 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1483 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5772 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3049 3.4342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1483 5.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7194 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3050 3.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1483 2.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4339 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4655 3.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7194 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0049 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8627 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4339 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0049 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2904 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7194 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2904 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5760 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2904 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5760 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2904 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5760 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0049 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0049 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8615 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1471 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2904 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7194 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4326 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1471 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7181 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8615 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7181 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0037 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8615 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2892 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0037 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1471 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5760 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5748 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7181 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2892 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5748 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8603 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1458 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8603 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5748 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7169 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0025 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7169 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5735 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5735 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7157 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3427 -3.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -4.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -4.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -5.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -5.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -6.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -6.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -6.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -6.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -8.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -8.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -9.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -9.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -10.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -11.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 6 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 25 19 1 1 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 32 25 1 0 0 0 0 26 33 2 0 0 0 0 34 26 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 32 41 1 6 0 0 0 34 42 1 1 0 0 0 36 43 2 0 0 0 0 44 36 1 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 44 47 1 6 0 0 0 44 48 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 50 53 2 0 0 0 0 54 50 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 2 0 0 0 0 60 57 1 0 0 0 0 58 61 1 0 0 0 0 58 62 1 0 0 0 0 60 63 1 1 0 0 0 60 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 2 0 0 0 0 68 65 1 0 0 0 0 66 69 1 0 0 0 0 68 70 1 1 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 69 73 1 0 0 0 0 70 74 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 0 0 0 0 74 77 2 0 0 0 0 78 74 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 81 84 2 0 0 0 0 85 81 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 86 88 1 0 0 0 0 87 89 1 0 0 0 0 88 90 2 0 0 0 0 91 88 1 0 0 0 0 89 92 1 0 0 0 0 89 93 1 0 0 0 0 91 94 1 1 0 0 0 91 95 1 0 0 0 0 94 96 1 0 0 0 0 95 97 1 0 0 0 0 96 98 2 0 0 0 0 99 96 1 0 0 0 0 99100 1 6 0 0 0 99101 1 0 0 0 0 100102 1 0 0 0 0 101103 1 0 0 0 0 101104 1 0 0 0 0 102105 2 0 0 0 0 106102 1 0 0 0 0 106107 1 1 0 0 0 106108 1 0 0 0 0 107109 1 0 0 0 0 108110 1 0 0 0 0 109111 2 0 0 0 0 112109 1 0 0 0 0 110113 1 0 0 0 0 110114 1 0 0 0 0 112115 1 1 0 0 0 112116 1 0 0 0 0 115117 1 0 0 0 0 116118 1 0 0 0 0 117119 2 0 0 0 0 120117 1 1 0 0 0 120121 1 0 0 0 0 120122 1 0 0 0 0 121123 1 0 0 0 0 121124 1 0 0 0 0 122125 1 0 0 0 0 123126 2 0 0 0 0 123127 1 0 0 0 0 127128 1 0 0 0 0 127129 2 0 0 0 0 128130 1 0 0 0 0 129131 1 0 0 0 0 130132 2 0 0 0 0 130133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 134136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 34 39 1 0 0 0 0 124125 1 0 0 0 0 M END > CHEBI:219721 > Tolaasin I > 2 > (2R)-N-[(2S)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2S)-1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide > C94H163N21O25 > 1987.460 > 1986.21290 > 0 > O=C1O[C@@H]([C@@H](NC(=O)/C(/NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]2N(C(=O)/C(/NC(=O)CC(O)CCCCC)=C/C)CCC2)CO)CC(C)C)C(C)C)CO)CC(C)C)C(C)C)C(C)C)CCC(=O)N)CC(C)C)C(C)C)=C/C)C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H]1CCCCN)=O)CCN)=O)CCO)[C@H](CC)C)C > InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56?,59+,60+,61-,62-,63-,64+,65+,66+,67+,68-,71+,72+,73-,74+,75-,76+/m0/s1 > PQXDAQPDGVWOTE-ZJOVYRACSA-N $$$$