439302 -OEChem-05082400292D 135137 0 1 0 0 0 0 0999 V2000 11.6146 1.3491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 1.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 6.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -4.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -0.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -6.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4088 -3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 2.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 0.3491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 5.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -1.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -1.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 6.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 3.4369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5165 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 1.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7212 4.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6723 5.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 6.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 5.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0046 -1.7112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3466 -2.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8312 6.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -3.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0198 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6474 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7486 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0787 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6778 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -4.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9447 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2845 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8825 -5.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8107 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5428 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 2.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9101 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1230 4.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1355 2.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3919 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 3.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 4.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1471 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 5.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7926 -1.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9978 -2.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 5.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 6.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5519 7.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 7.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7222 6.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -3.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 -1.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 4.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 -2.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2127 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6146 -2.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -1.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0459 -0.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1725 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 -4.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 -4.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0787 -1.0309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 6.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 6.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 -0.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0952 -0.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -4.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3432 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5462 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 1.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5587 1.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8097 0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9026 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9437 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -2.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2738 -2.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -6.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4796 -5.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0797 -1.3409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6768 -3.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9457 -2.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 48 2 0 0 0 0 8 49 2 0 0 0 0 9 53 2 0 0 0 0 10 60 2 0 0 0 0 11 61 2 0 0 0 0 12 63 2 0 0 0 0 13 64 2 0 0 0 0 14 69 1 0 0 0 0 14135 1 0 0 0 0 15 27 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 34 16 1 6 0 0 0 16 78 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 17 85 1 0 0 0 0 18 38 1 0 0 0 0 18 54 1 0 0 0 0 18 98 1 0 0 0 0 19 40 1 0 0 0 0 19 49 1 0 0 0 0 19 99 1 0 0 0 0 20 42 1 0 0 0 0 20 53 1 0 0 0 0 20102 1 0 0 0 0 21 45 1 0 0 0 0 21 48 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22 61 1 0 0 0 0 22122 1 0 0 0 0 59 23 1 1 0 0 0 23123 1 0 0 0 0 23124 1 0 0 0 0 24 60 1 0 0 0 0 24125 1 0 0 0 0 24126 1 0 0 0 0 25 63 1 0 0 0 0 25129 1 0 0 0 0 25130 1 0 0 0 0 26 64 1 0 0 0 0 26131 1 0 0 0 0 26132 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 6 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 33 32 1 6 0 0 0 33 36 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 84 1 0 0 0 0 39 40 1 0 0 0 0 40 47 1 1 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 41 50 1 6 0 0 0 41 87 1 0 0 0 0 42 48 1 0 0 0 0 42 88 1 1 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 49 1 0 0 0 0 45 51 1 1 0 0 0 45 95 1 0 0 0 0 46 55 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 60 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 51 56 1 0 0 0 0 51107 1 0 0 0 0 51108 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 1 0 0 0 52109 1 0 0 0 0 54 63 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 55114 1 0 0 0 0 56 64 1 0 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57 62 1 0 0 0 0 57117 1 0 0 0 0 57118 1 0 0 0 0 58 59 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 65 67 1 0 0 0 0 65127 1 0 0 0 0 66 68 2 0 0 0 0 66128 1 0 0 0 0 67 69 2 0 0 0 0 67133 1 0 0 0 0 68 69 1 0 0 0 0 68134 1 0 0 0 0 M END > 439302 > 1 > 1870 > 15 > 12 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSzF2ASyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide > (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide > InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 > XNOPRXBHLZRZKH-DSZYJQQASA-N > -2.6 > 1006.43645793 > C43H66N12O12S2 > 1007.2 > CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N > 450 > 1006.43645793 > 0 > 69 > 9 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 34 16 6 59 23 5 27 31 6 33 32 6 40 47 5 41 50 6 42 88 5 45 51 5 52 57 5 62 65 8 62 66 8 65 67 8 66 68 8 67 69 8 68 69 8 $$$$