Mrv1652304292200032D 101103 0 0 1 0 999 V2000 -0.3827 -4.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -4.5927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6975 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -3.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6527 -3.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -2.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -1.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 -2.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5430 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1928 -0.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 0.3964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6975 0.5523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3980 -0.3832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -1.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5077 -1.4745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2376 -2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -1.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -2.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -2.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -2.4100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9381 -3.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1279 -3.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -4.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -4.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -3.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -2.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6385 -1.9423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4486 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -1.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -3.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9887 -4.5927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5288 -5.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -4.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -3.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -4.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -5.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -4.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0394 -3.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -5.2164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8495 -5.8400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6597 -5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1998 -6.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9297 -7.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4698 -7.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1998 -8.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3896 -8.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1196 -9.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7398 -9.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1196 -7.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 -6.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9331 -4.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6858 -5.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 -0.6950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7500 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -3.6573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7329 -4.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 -4.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -3.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 -4.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -5.2164 0.0000 Cl 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 4 5 1 6 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 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 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 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 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 30 34 1 6 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 29 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 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 2 0 0 0 0 43 45 1 0 0 0 0 42 46 1 6 0 0 0 41 47 1 1 0 0 0 40 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 51 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 1 0 0 0 58 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 6 0 0 0 73 79 1 0 0 0 0 70 80 1 1 0 0 0 69 81 1 1 0 0 0 69 82 1 1 0 0 0 25 83 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 17 86 1 6 0 0 0 14 87 1 0 0 0 0 13 88 1 1 0 0 0 88 89 1 0 0 0 0 88 90 1 1 0 0 0 9 91 1 6 0 0 0 91 92 1 6 0 0 0 92 93 1 0 0 0 0 91 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 94 99 1 0 0 0 0 97100 1 0 0 0 0 2101 1 1 0 0 0 M END > NP0076868 > NP-MRD > CC[C@@H](C)\C=C(/C)\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)C1=CC=C(O)C=C1)C(C)C > InChI=1S/C66H104ClN13O21/c1-16-31(4)25-32(5)17-22-44(84)66(12,98)65(97)71-28-46(86)74-49(37(10)81)59(91)76-48(35(8)68)58(90)75-47(33(6)34(7)55(69)87)57(89)77-50-53(30(2)3)101-64(96)43-26-40(67)23-24-80(43)63(95)51(54(100-15)39-18-20-41(83)21-19-39)78-61(93)52(38(11)82)79(13)62(94)36(9)72-45(85)27-70-56(88)42(29-99-14)73-60(50)92/h17-22,25,30-31,33-38,40,42-44,47-54,81-84,98H,16,23-24,26-29,68H2,1-15H3,(H2,69,87)(H,70,88)(H,71,97)(H,72,85)(H,73,92)(H,74,86)(H,75,90)(H,76,91)(H,77,89)(H,78,93)/b22-17-,32-25+/t31-,33+,34-,35-,36+,37-,38-,40+,42-,43+,44-,47+,48+,49+,50-,51+,52+,53-,54-,66+/m1/s1 > VEJZPSFCBFZXDK-PLMDHGLSSA-N > C66H104ClN13O21 > 1451.08 > 1449.7158251 > 21 > 205 > 147.73925561135027 > 0 > 16 > 0 > 0 > (2S,3S,4R)-N-[(3R,4R,7R,13S,16S,19S,24S,25aS)-24-chloro-16-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxo-3-(propan-2-yl)-tetracosahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2S,3R)-3-amino-2-[(2S,3R)-2-{2-[(2S,3R,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamido]acetamido}-3-hydroxybutanamido]butanamido]-3,4-dimethylpentanediamide > 1.47 > -5.101722502546123 > -4.48 > 1 > 3 > 1 > 11.158099214953172 > 9.49140744253552 > 8.29560165363009 > 517.54 > 362.5812000000001 > 27 > 0 > 4.84e-02 g/l > (2S,3S,4R)-N-[(3R,4R,7R,13S,16S,19S,24S,25aS)-24-chloro-16-[(1R)-1-hydroxyethyl]-19-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3-isopropyl-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxo-hexadecahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2S,3R)-3-amino-2-[(2S,3R)-2-{2-[(2S,3R,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamido]acetamido}-3-hydroxybutanamido]butanamido]-3,4-dimethylpentanediamide > 0 > NP0076868 > (-)-Mirabamide C $$$$