9958995 -OEChem-04192419522D 83 88 0 1 0 0 0 0 0999 V2000 4.9186 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 -3.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1246 2.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -3.5119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -3.8361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2936 4.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 -0.9702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5167 -0.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7847 -0.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8746 -0.9770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8666 -2.0186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6667 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 1.0645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4106 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 0.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9312 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 -1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2605 1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 1.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2605 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 2.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2605 1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7572 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -4.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3052 3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -0.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -2.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 -1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 -3.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 -1.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8043 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 0.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 0.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 0.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -3.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 -1.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9276 -0.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 -2.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 -2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -1.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0709 -1.9924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6507 1.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8466 2.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 1.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2349 1.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8428 2.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -0.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 0.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 0.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8805 1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0651 -0.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2953 0.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -4.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -5.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 2 0 0 0 0 3 33 2 0 0 0 0 4 28 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 2 0 0 0 0 5 40 1 0 0 0 0 6 39 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 1 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 6 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 42 1 6 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 6 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 26 2 0 0 0 0 15 18 1 0 0 0 0 15 29 1 6 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 18 51 1 1 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 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 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 2 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 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 34 39 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 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 40 2 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > 9958995 > 1 > 1310 > 5 > 0 > 1 > AAADcfB/MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMECAAAAAADBgAAAHgAAAAAADwTBggQvkBcMEAC4BrF3dAAggC0xEqAJSAEYMEiAyBIAiAAUAAAIhwKIAasYi8CvgAAAAAAAAACAAAQAACAAAAAAAAAAAA== > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[1-imidazolyl(oxo)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-imidazol-1-ylcarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-bis(oxidanylidene)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile > InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1 > ITFBYYCNYVFPKD-FMIDTUQUSA-N > 6.5 > 541.33044224 > C34H43N3O3 > 541.7 > CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)N6C=CN=C6)C > C[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)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6 > 92.8 > 541.33044224 > 0 > 40 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 1 5 255 > 10 42 6 11 28 6 15 29 6 18 51 5 37 40 8 4 37 8 4 38 8 5 38 8 5 40 8 7 22 5 8 25 6 9 41 6 $$$$