null CDK 0224162206 null 31 33 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 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -0.1362 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 N 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 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -2.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -2.5031 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 5.4617 3.4876 0.0000 N 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 4.6438 -0.1362 0.0000 C 0 0 2 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 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 8 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 4 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEBI:96119 > (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one > 2 > C24H29N3O4 > 423.506 > 423.21581 > 0 > C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CNC)[C@H](C)CO > InChI=1S/C24H29N3O4/c1-16-14-27(17(2)15-28)24(29)21-11-19(12-26-23(21)31-22(16)13-25-3)9-8-18-6-5-7-20(10-18)30-4/h5-7,10-12,16-17,22,25,28H,13-15H2,1-4H3/t16-,17-,22-/m1/s1 > FZSLNURVQGYNPU-DRSNIGMVSA-N > LSM-7498 $$$$