null CDK 0224162318 null 39 43 0 0 0 0 0 0 0 0999 V2000 -4.5004 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 2.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 1.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -0.3844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9280 -1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5009 -0.3844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2135 0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 0.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9093 -1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.7928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -4.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 -5.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -6.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -6.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -6.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -5.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -1.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 19 14 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 17 1 0 0 0 0 25 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 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 23 39 1 6 0 0 0 M END > CHEBI:101921 > 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide > 2 > C31H37N3O5 > 531.644 > 531.27332 > 0 > COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O > InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27-,28+,30-/m1/s1 > IQZRHVPMCXNVFS-PJCXANEISA-N > LSM-13282 $$$$