null CDK 0225161859 null 29 31 0 0 0 0 0 0 0 0999 V2000 5.6736 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 2.0344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9114 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 0.6260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 2.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 2.6178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6438 3.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 4.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 3.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 4.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -0.1362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4617 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 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 19 14 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 2 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEBI:113913 > (2R)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol > 2 > C22H30N2O4S > 418.552 > 418.19263 > 0 > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO > InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21+/m1/s1 > VRPITXDQEALDAT-LZJOCLMNSA-N > LSM-25345 $$$$