46237802 -OEChem-06302402122D 104104 0 1 0 0 0 0 0999 V2000 11.0698 4.1648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -4.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5876 -4.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -0.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3615 -2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4718 1.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0698 4.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0698 4.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -2.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -0.3352 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3787 -2.9389 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4718 -0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 1.6648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 5.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9359 5.6648 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8019 6.1648 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.0326 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 -2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4127 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8787 -2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6057 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4718 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -3.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9874 -3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -3.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9789 -3.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5791 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 2.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -6.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5705 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7096 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 -3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0698 3.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -2.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -2.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 -1.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -0.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -1.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 -3.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 -3.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -0.9178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 0.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 -2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 -1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 0.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 0.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 -1.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 -1.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -4.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -3.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -4.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1739 -4.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5498 -0.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9484 0.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7407 1.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9918 3.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 2.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 -4.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -5.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -6.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 -6.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 -6.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -6.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -4.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -4.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 2.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 1.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 2.6841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 0.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 0.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6514 -4.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1852 -4.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4896 -3.5193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0949 -5.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7905 -5.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3243 -5.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3676 -2.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8339 -3.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6804 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 16 1 0 0 0 0 1 48 1 0 0 0 0 2 31 1 0 0 0 0 2 35 1 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 12 28 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 13 29 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 30 1 0 0 0 0 15 34 1 0 0 0 0 15 38 1 0 0 0 0 15 73 1 0 0 0 0 16 17 2 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 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 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 33 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 34 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 37 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > 46237802 > 1 > 1180 > 15 > 1 > 18 > AAADcfB7/ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQYQAAADETFwASCCAPABAIKAAGQGHBAAAAAAAAAAICIAAACQAAAACATAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxo-ethyl]-7,10-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate > 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester > tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate > tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate > tert-butyl 2-[4-[2-(2-azidosulfonylethylamino)-2-oxidanylidene-ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate > 2-[4-[2-(2-azidosulfonylethylamino)-2-keto-ethyl]-7,10-bis(2-tert-butoxy-2-keto-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid tert-butyl ester > InChI=1S/C30H56N8O9S/c1-28(2,3)45-25(40)21-36-13-11-35(20-24(39)32-10-19-48(43,44)34-33-31)12-14-37(22-26(41)46-29(4,5)6)16-18-38(17-15-36)23-27(42)47-30(7,8)9/h10-23H2,1-9H3,(H,32,39) > GUXOKAQEJPBPAL-UHFFFAOYSA-N > 2.9 > 704.38909657 > C30H56N8O9S > 704.9 > CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-] > CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCS(=O)(=O)N=[N+]=[N-] > 178 > 704.38909657 > 0 > 48 > 0 > 0 > 0 > 1 > 0 > 1 > -1 > 1 5 255 > 16 17 1 $$$$