null CDK 0224162328 null 35 38 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 2.8594 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 -1.3671 2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 2.8594 0.0000 F 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 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 7.2499 4.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 4.0418 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 3 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 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 18 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 24 2 1 0 0 0 0 24 25 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 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 29 1 0 0 0 0 4 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEBI:103799 > (2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol > 2 > C27H33FN2O4S > 500.627 > 500.21451 > 0 > C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO > InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20+,26-/m1/s1 > RFKINOJAXDJBJC-BVFVYWQFSA-N > LSM-15143 $$$$