CDK 1030232203 61 67 0 0 0 0 0 0 0 0999 V2000 2.8579 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9640 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6604 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -2.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9770 -0.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7039 -0.4399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -0.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 -0.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 1.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 6 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 3 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 6 0 0 0 5 13 1 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 1 0 0 0 8 19 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 14 26 1 1 0 0 0 15 27 1 6 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 19 30 2 0 0 0 0 20 31 1 0 0 0 0 20 32 1 6 0 0 0 21 33 1 1 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 34 41 2 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 2 0 0 0 0 39 46 2 0 0 0 0 39 47 1 0 0 0 0 48 43 1 6 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 51 48 1 0 0 0 0 52 50 1 0 0 0 0 51 53 1 1 0 0 0 54 51 1 0 0 0 0 52 55 1 6 0 0 0 56 52 1 0 0 0 0 54 57 1 6 0 0 0 55 58 2 0 0 0 0 55 59 1 0 0 0 0 56 60 1 1 0 0 0 59 61 1 0 0 0 0 13 22 1 0 0 0 0 15 25 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 35 41 1 0 0 0 0 38 45 1 0 0 0 0 54 56 1 0 0 0 0 M END > CHEBI:224372 > Naquihexcin C > 2 > methyl (2R,3R,4R,5S,6R)-6-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate > C40H42O20S > 874.820 > 874.19901 > 0 > S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O > InChI=1S/C40H42O20S/c1-15-39(53)33(50)25-19(7-5-9-21(25)41)31(48)37(39,13-17(57-15)11-23(43)55-3)61-38-14-18(12-24(44)59-36-29(47)27(45)28(46)30(60-36)35(52)56-4)58-16(2)40(38,54)34(51)26-20(32(38)49)8-6-10-22(26)42/h5-10,15-18,27-30,36,41-42,45-47,53-54H,11-14H2,1-4H3/t15-,16-,17-,18-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1 > LPURMMXUUTWHLP-SUWHOYOOSA-N $$$$