54674571 -OEChem-05092417082D 80 84 0 1 0 0 0 0 0999 V2000 7.3711 1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 0.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9147 -1.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -2.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2372 -0.5383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3711 -1.0383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2372 0.4617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1311 0.9964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0372 0.4825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1311 -1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0372 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -1.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3872 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 -2.0867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9809 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0372 2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 -2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 -1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9809 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9070 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8973 3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5272 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -3.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2306 1.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8606 1.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7265 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5247 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2462 -1.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6480 -0.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6052 -2.6602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -1.9643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8835 2.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 1.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 -2.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 0.4341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 1.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -3.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2786 -1.7791 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 8.7725 -1.9148 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 9.5001 -1.3042 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 11.5918 1.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3492 -2.2637 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 7.8272 -2.2180 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 7.9251 -1.0985 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 5.9682 0.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 0.5524 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.1575 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 6.0404 0.0439 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.6802 0.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4307 3.4642 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 11.3769 2.7550 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 10.5812 3.6813 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 9.2110 4.0315 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 8.9939 3.1820 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 9.8309 4.0387 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 3.4147 -3.6826 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 3.4877 -2.8088 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.2885 -3.7556 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 5.4670 -4.0363 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 5.6907 -3.1885 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8470 -4.0387 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 12.3332 -0.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1783 -0.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9449 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 36 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 6 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 1 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 1 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 1 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 1 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 6 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 33 36 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 M ISO 8 53 2 54 2 55 2 58 2 59 2 60 2 62 2 63 2 M ISO 8 64 2 66 2 67 2 68 2 69 2 70 2 71 2 72 2 M ISO 5 73 2 74 2 75 2 76 2 77 2 M END > 54674571 > 1 > 1210 > 5 > 0 > 2 > AAADcfB+OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAADAAAAAHgAAAAAADwSBgAICCAAABACYBqDSCAAgAAAgAAAACAEAAEgAgBIAAAAAAAAEgAAIAYuIzvCvgAAAAAAAAACAAAQAACAAAAAAAAAAAA== > methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate > (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester > methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate > methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate > methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-bis(oxidanylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate > (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester > InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i1D3,2D3,3D3,4D3,5D3,6D3,7D3 > WPTTVJLTNAWYAO-DWUPOEAASA-N > 6.7 > 526.45102052 > C32H43NO4 > 526.8 > CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C > [2H]C([2H])([2H])[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C([2H])([2H])[2H])C([2H])([2H])[2H])C#N)C([2H])([2H])[2H])C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC > 84.2 > 526.45102052 > 0 > 37 > 7 > 0 > 0 > 0 > 21 > 1 > -1 > 1 5 255 > 10 27 5 14 28 5 17 48 6 6 21 6 7 24 5 8 38 5 9 39 5 $$$$