Mrv1652310201622502D 99101 0 0 1 0 999 V2000 -2.1551 -6.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -5.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -5.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -2.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -1.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -0.1961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0084 0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4209 1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 0.1394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0285 -0.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 1.8994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6689 2.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3505 1.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4122 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 0.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6662 -0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 0.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9242 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3531 1.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0676 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0676 2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7821 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4966 2.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2110 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2110 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9255 2.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6400 1.6779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3544 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7834 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7834 2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4979 1.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2123 2.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9268 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6413 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3557 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3557 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0702 2.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7847 1.6779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4991 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2136 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9281 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9281 2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6426 1.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 2.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0715 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 2.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5004 1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2149 2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5004 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0715 3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6426 3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7847 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4991 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0702 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2123 2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9268 3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4979 3.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6400 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3544 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9255 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4966 2.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 2.9675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0995 3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 4.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 2.5226 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 14 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 26 34 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 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 53 54 2 0 0 0 0 53 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 67 1 1 0 0 0 68 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 71 73 1 0 0 0 0 74 73 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 74 80 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 68 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 62 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 56 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 52 92 1 6 0 0 0 25 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 24 96 1 6 0 0 0 93 97 1 6 0 0 0 93 98 1 1 0 0 0 25 99 1 6 0 0 0 M END > DB11813 > drugbank > CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O > InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1 > UPYNTAIBQVNPIH-ODMLWHIESA-N > C66H100N6O27 > 1409.541 > 1408.663641984 > 23 > 199 > 148.11855880372624 > 0 > 13 > 0 > 0 > (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(2S)-3-[(12-{[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-4-yl]oxy}-12-oxododecyl)carbamoyl]-2-aminopropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid > 0.50 > -1.0576213099362246 > -5.20 > 1 > 3 > -4 > 2.9694726576538106 > 2.5237778553728925 > 7.346665425688004 > 529.98 > 339.89400000000023 > 50 > 0 > 8.91e-03 g/l > (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(2S)-3-[(12-{[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-4-yl]oxy}-12-oxododecyl)carbamoyl]-2-aminopropanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid > 0 > DB11813 > investigational > Mipsagargin > Mipsagargin $$$$