null CDK 0224162206 null 41 44 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 1 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 4.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 5.3344 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 3.9551 5.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 4.2498 0.0000 N 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 7.0976 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 2.9408 0.0000 O 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 5.4617 3.4876 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 1 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 19 22 1 0 0 0 0 22 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 25 2 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 4 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:96502 > N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide > 2 > C30H39N3O7S > 585.714 > 585.25087 > 0 > C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO > InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23-,28-/m0/s1 > NJKSHKHIQBEBBM-LXWOLXCRSA-N > LSM-7881 $$$$