Mrv1533004251506442D 66 69 0 0 0 0 999 V2000 3.3910 -7.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -8.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -7.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 -7.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -7.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -6.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -7.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -6.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -6.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -6.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -7.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -7.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -7.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -7.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -7.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -6.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -6.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -5.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -5.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -3.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.9368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -6.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -7.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -0.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6658 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4908 -0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.2211 0.0000 C 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 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 5 45 1 0 0 0 0 45 46 2 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 53 59 1 0 0 0 0 51 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 35 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > NP0262182 > NP-MRD > CCC(C)C1NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(C)CC > InChI=1S/C49H67N7O10/c1-6-30(3)41-45(61)50-28-12-11-15-37(52-49(66)53-39(48(64)65)29-34-18-24-36(58)25-19-34)43(59)54-42(31(4)7-2)46(62)51-38(26-20-32-13-9-8-10-14-32)47(63)56(5)40(44(60)55-41)27-21-33-16-22-35(57)23-17-33/h8-10,13-14,16-19,22-25,30-31,37-42,57-58H,6-7,11-12,15,20-21,26-29H2,1-5H3,(H,50,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H2,52,53,66) > NJBYXGADSAVGAJ-UHFFFAOYSA-N > C49H67N7O10 > 914.114 > 913.494941385 > 10 > 133 > 98.67108199279023 > 0 > 9 > 0 > 0 > 2-({[3,12-bis(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid > 2.94 > 5.080018638666667 > -5.11 > 1 > 4 > -1 > 9.203277740273263 > 3.622114687764417 > -5.958289004242045 > 255.59999999999997 > 246.50560000000013 > 15 > 0 > 7.06e-03 g/l > 3-(4-hydroxyphenyl)-2-[({6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]propanoic acid > 0 > NP0262182 > 3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid $$$$