null CDK 0225161907 null 36 39 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 N 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 2 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 5.2752 4.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 5.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 6.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 7.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 7.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 6.4060 0.0000 C 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 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 2 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 28 1 0 0 0 0 4 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEBI:119731 > 3-cyclopentyl-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea > 2 > C26H36N4O5S > 516.655 > 516.24064 > 0 > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO > InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19+,24-/m1/s1 > AOAVRGNJVMAOBU-YDIMBITNSA-N > LSM-31175 $$$$