Mrv1909 10291915522D 102109 0 0 0 0 999 V2000 5.4433 3.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -5.2308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 4.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -6.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -5.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9008 -6.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 5.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 2.8570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7768 -4.8186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3752 -5.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 6.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 4.8560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1637 -6.5052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3127 -6.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6755 -4.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 6.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -4.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 1.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5880 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 4.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 -5.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2308 6.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -3.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6307 1.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2136 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 3.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 -6.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -3.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 2.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -6.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1040 2.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0184 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -2.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -4.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 1.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -3.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 -3.5317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -3.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 4.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -3.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1124 -5.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 6.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9999 -6.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 7.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7005 -4.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 5.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -2.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 3.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7912 3.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9509 -1.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 -7.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -2.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 -0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -3.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 7.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7912 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9499 -7.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4377 -3.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 7.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5423 4.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -3.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7163 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -7.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 4.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 9 5 1 1 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 1 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 22 1 0 0 0 0 25 19 1 6 0 0 0 20 5 1 0 0 0 0 21 7 1 0 0 0 0 22 8 2 0 0 0 0 23 7 2 0 0 0 0 24 8 1 0 0 0 0 25 30 1 0 0 0 0 26 20 1 6 0 0 0 27 39 2 0 0 0 0 28 40 2 0 0 0 0 29 26 1 0 0 0 0 30 41 2 0 0 0 0 31 3 2 0 0 0 0 32 4 2 0 0 0 0 33 57 1 0 0 0 0 34 50 1 0 0 0 0 35 5 2 0 0 0 0 36 6 2 0 0 0 0 37 47 2 0 0 0 0 38 48 2 0 0 0 0 39 56 1 0 0 0 0 40 55 1 0 0 0 0 41 60 1 0 0 0 0 42 29 2 0 0 0 0 43 33 2 0 0 0 0 44 34 2 0 0 0 0 45 25 1 0 0 0 0 46 26 1 0 0 0 0 47 70 1 0 0 0 0 48 69 1 0 0 0 0 49 33 1 0 0 0 0 50 83 1 0 0 0 0 51 59 1 0 0 0 0 52 58 1 0 0 0 0 53 2 1 0 0 0 0 54 1 1 0 0 0 0 55 68 1 0 0 0 0 56 67 1 0 0 0 0 57 51 1 0 0 0 0 58 34 1 0 0 0 0 59 42 1 0 0 0 0 60 52 1 0 0 0 0 61 11 1 0 0 0 0 62 12 1 0 0 0 0 63 15 1 0 0 0 0 64 17 1 0 0 0 0 65 16 1 0 0 0 0 66 18 1 0 0 0 0 67 45 1 0 0 0 0 68 46 1 0 0 0 0 69 56 2 0 0 0 0 70 55 2 0 0 0 0 71 27 1 0 0 0 0 72 28 1 0 0 0 0 73 37 1 0 0 0 0 74 38 1 0 0 0 0 75 9 1 0 0 0 0 76 10 1 0 0 0 0 14 77 1 1 0 0 0 13 78 1 1 0 0 0 79 29 1 0 0 0 0 80 81 2 0 0 0 0 81 85 1 0 0 0 0 82 79 2 0 0 0 0 83 84 1 0 0 0 0 84 49 1 0 0 0 0 85 60 2 0 0 0 0 86 82 1 0 0 0 0 87 62 1 0 0 0 0 88 61 1 0 0 0 0 89 63 1 0 0 0 0 90 65 1 0 0 0 0 91 64 1 0 0 0 0 92 66 1 0 0 0 0 93 72 1 0 0 0 0 94 71 1 0 0 0 0 95 73 1 0 0 0 0 96 74 1 0 0 0 0 97101 1 0 0 0 0 98 54 1 0 0 0 0 99 77 1 0 0 0 0 100 78 1 0 0 0 0 101 76 1 0 0 0 0 102 98 1 0 0 0 0 102 75 1 0 0 0 0 12 18 2 0 0 0 0 86 59 2 0 0 0 0 37 28 1 0 0 0 0 30 80 1 0 0 0 0 38 27 1 0 0 0 0 53 97 1 0 0 0 0 11 15 1 0 0 0 0 M END > DB04974 > drugbank > CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC(OCC(=O)NCCNC(=O)COC2=CC=CC(=C2)[C@@H](CCC2=CC=C(OC)C(OC)=C2)OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC)C2=CC(OC)=C(OC)C(OC)=C2)=CC=C1)C1=CC(OC)=C(OC)C(OC)=C1 > InChI=1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1 > GQLCLPLEEOUJQC-ZTQDTCGGSA-N > C78H98N4O20 > 1411.65 > 1410.677441572 > 18 > 200 > 153.97867639992648 > 0 > 2 > 0 > 0 > (1R)-3-(3,4-dimethoxyphenyl)-1-[3-({[2-(2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetamido)ethyl]carbamoyl}methoxy)phenyl]propyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate > 6.88 > 10.060056438666669 > -6.55 > 1 > 8 > 0 > 14.90536827832716 > 14.339131380374356 > -1.2231024192737534 > 262.1799999999999 > 379.4946000000002 > 39 > 0 > 3.97e-04 g/l > rimiducid > 0 > DB04974 > investigational > Rimiducid > Rimiducid $$$$