CDK 1030232203 52 54 0 0 0 0 0 0 0 0999 V2000 3.5724 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 1 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 -1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 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 -1.4290 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1435 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 2.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4290 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1435 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.4751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -2.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4304 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 8 1 1 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 11 13 1 6 0 0 0 14 11 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 6 0 0 0 17 13 1 6 0 0 0 14 18 1 1 0 0 0 19 14 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 23 19 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 23 27 1 1 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 32 25 1 0 0 0 0 25 33 1 6 0 0 0 26 34 1 1 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 32 38 1 6 0 0 0 39 32 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 39 43 1 1 0 0 0 39 44 1 0 0 0 0 40 45 2 0 0 0 0 41 46 2 0 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 19 15 1 1 0 0 0 26 32 1 0 0 0 0 37 40 1 0 0 0 0 M END > CHEBI:224770 > O-demethylpaulomycin B > 2 > (3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid > C32H42N2O17S > 758.750 > 758.22042 > 0 > S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)O)C)[C@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C/C > InChI=1S/C32H42N2O17S/c1-7-16(34-11-52)30(43)51-24-18(10-46-15(6)35)49-27(31(44)9-17(36)22(33)21(26(31)39)28(40)41)23(38)25(24)50-20-8-19(37)32(45,13(4)47-20)14(5)48-29(42)12(2)3/h7,12-14,18-20,23-25,27,33,37-39,44-45H,8-10H2,1-6H3,(H,40,41)/b16-7+,33-22?/t13-,14-,18-,19+,20+,23-,24-,25-,27+,31-,32-/m0/s1 > MVYBNALQCIXIJW-WOIWSVKSSA-N $$$$