Mrv1909 05201914262D 111117 0 0 1 0 999 V2000 4.8293 13.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 13.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 12.5275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9203 12.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 11.7897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6584 11.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 11.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 12.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 11.2930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5897 11.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 12.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 13.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 13.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 13.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 13.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 13.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 13.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 14.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 14.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 10.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 10.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 11.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 10.0339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0276 9.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 9.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 9.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 8.2618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2514 7.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 6.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 7.6654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 7.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 6.3276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5484 5.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 4.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 6.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 5.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 5.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 4.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6165 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 3.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 4.6885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 3.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 3.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 3.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5302 2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 3.8850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 3.0978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7876 2.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 0.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 3.7863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 2.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2891 3.5945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9417 3.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 1.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 4.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 4.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4618 3.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7589 4.8536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5658 4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 3.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 2.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 2.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6054 3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3199 4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0343 3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0343 2.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3199 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 5.6382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3054 5.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 5.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 6.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3382 6.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9084 6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7098 6.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9666 7.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6039 7.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3763 7.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4687 8.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1060 9.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8784 8.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5156 9.3179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6963 8.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 9.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8648 9.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5682 10.2729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9150 11.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7367 11.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9052 11.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 10.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 11.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4424 11.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 11.4256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0013 12.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7095 12.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 13.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 11.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 11.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 12.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 10.2054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7107 10.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 9.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 34 32 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 38 1 6 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 39 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 47 45 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 52 50 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 59 57 1 0 0 0 0 59 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 59 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 66 64 1 0 0 0 0 66 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 2 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 68 72 1 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 2 0 0 0 0 71 76 1 0 0 0 0 66 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 80 78 1 0 0 0 0 80 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 80 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 87 85 1 0 0 0 0 87 88 1 6 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 87 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 94 92 1 0 0 0 0 94 95 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 94 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 102100 1 0 0 0 0 102103 1 1 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 102106 1 0 0 0 0 106107 1 0 0 0 0 5107 1 0 0 0 0 107108 2 0 0 0 0 23109 1 1 0 0 0 109110 1 0 0 0 0 109111 1 6 0 0 0 M END > DB14777 > drugbank > CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O > InChI=1S/C73H112N22O16/c1-5-38(2)58-70(108)88-52(24-30-79)65(103)83-47(17-10-25-74)62(100)85-49(21-27-76)63(101)86-51(23-29-78)66(104)89-53(33-41-35-80-45-15-8-6-13-43(41)45)67(105)87-50(22-28-77)64(102)84-48(20-26-75)61(99)82-39(3)60(98)91-55(37-96)72(110)95-32-12-19-57(95)73(111)94-31-11-18-56(94)69(107)93-59(40(4)97)71(109)90-54(68(106)92-58)34-42-36-81-46-16-9-7-14-44(42)46/h6-9,13-16,35-36,38-40,47-59,80-81,96-97H,5,10-12,17-34,37,74-79H2,1-4H3,(H,82,99)(H,83,103)(H,84,102)(H,85,100)(H,86,101)(H,87,105)(H,88,108)(H,89,104)(H,90,109)(H,91,98)(H,92,106)(H,93,107)/t38-,39-,40+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1 > RIDRXGOBXZLKHZ-NZUANIILSA-N > C73H112N22O16 > 1553.837 > 1552.862665614 > 22 > 223 > 161.05715171395616 > 0 > 22 > 0 > 0 > (3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(2-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis[(1H-indol-3-yl)methyl]-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{3,7}]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone > -0.80 > -9.846568583333337 > -3.95 > 1 > 7 > 6 > 12.25473904584206 > 11.700513542498355 > 10.321570152244483 > 617.9799999999999 > 403.09980000000024 > 21 > 0 > 1.73e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB14777 > investigational > Murepavadin > Murepavadin $$$$