Mrv1652304292204042D 35 37 0 0 1 0 999 V2000 1.3551 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -0.5809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.7675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9633 -0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 0.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 1.1544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7059 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -1.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 2.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 1.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8486 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 2.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 0.3820 0.0000 C 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 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 6 16 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 26 35 1 1 0 0 0 M END > NP0081104 > NP-MRD > CC(C)[C@@H]1N(C)C2=C3C(C[C@@H](COC(C)=O)NC1=O)=CNC3=C(C=C2)[C@](C)(CCC=C(C)C)C=C > InChI=1S/C29H41N3O3/c1-9-29(7,14-10-11-18(2)3)23-12-13-24-25-21(16-30-26(23)25)15-22(17-35-20(6)33)31-28(34)27(19(4)5)32(24)8/h9,11-13,16,19,22,27,30H,1,10,14-15,17H2,2-8H3,(H,31,34)/t22-,27-,29-/m0/s1 > WUGMGNWGTQDXDH-NVLPUFGLSA-N > C29H41N3O3 > 479.665 > 479.314792192 > 3 > 76 > 54.946540476594784 > 1 > 2 > 0 > 0 > [(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-9-methyl-11-oxo-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-13-yl]methyl acetate > 5.40 > 5.727058090666667 > -5.33 > 1 > 3 > 0 > 17.09777117842655 > 12.989180829359587 > -0.6828700987876856 > 74.43 > 143.40330000000006 > 9 > 0 > 2.22e-03 g/l > [(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-10-isopropyl-9-methyl-11-oxo-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4,6,8(15)-tetraen-13-yl]methyl acetate > 0 > NP0081104 > Lyngbyatoxin A acetate $$$$