Mrv1533004191516492D 63 66 0 0 0 0 999 V2000 -4.3490 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 -1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -0.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -0.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 1.5948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 2.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 3.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 2.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 2.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 2.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2736 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0963 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4548 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3490 -0.4221 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 0.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -0.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -0.3525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -1.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 -1.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -1.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 31 40 1 0 0 0 0 34 40 1 0 0 0 0 29 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 0 0 0 0 10 59 1 0 0 0 0 59 60 2 0 0 0 0 5 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 M END > NP0164994 > NP-MRD > CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CNC3=CC=C(Br)C=C23)N(C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O)C(O)=O > InChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63) > VFNUKKNFMAPZIA-UHFFFAOYSA-N > C46H65BrN8O8 > 937.978 > 936.410874 > 8 > 128 > 96.10075223366454 > 0 > 8 > 0 > 0 > 2-[({3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid > 4.03 > 5.185356628999999 > -5.25 > 1 > 4 > -1 > 11.913929491491206 > 3.8776549162386442 > 230.92999999999998 > 241.18270000000015 > 13 > 0 > 5.24e-03 g/l > 2-[({3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-methylpentanoic acid > 0 > NP0164994 > 2-[({3-benzyl-6-[(5-bromo-1h-indol-3-yl)methyl]-2,5,11,14-tetrahydroxy-7-methyl-9,12-bis(2-methylpropyl)-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-3-methylpentanoic acid $$$$