null CDK 0224162206 null 39 42 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 1.4908 3.6844 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 5.4617 3.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 2.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 4.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9111 5.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 5.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 4.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 3.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3649 5.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5515 4.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -0.1362 0.0000 C 0 0 1 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 5.4617 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 -1.0061 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 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 2 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEBI:96327 > 4-[[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid > 2 > C30H36N2O6S > 552.684 > 552.22941 > 0 > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO > InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22+,28+/m1/s1 > VHCZRFPKNWPULV-WENCSYSZSA-N > LSM-7706 $$$$