10174045 -OEChem-02282018093D 72 74 0 1 0 0 0 0 0999 V2000 4.7497 -3.5999 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.9785 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -3.3240 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 1.9428 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 5.8811 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 4.9606 1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.2875 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -1.4455 -1.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4411 -2.7994 -1.6204 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9187 -2.8816 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -1.3627 0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6276 -2.5715 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -3.0425 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -0.3094 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -0.9867 -3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.1769 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.0079 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -2.1753 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 0.1627 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -2.0047 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -0.8416 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 -0.6538 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -0.7916 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -1.7641 3.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 0.6928 3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.2701 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 1.9321 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.1457 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 2.9364 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 1.1847 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6234 1.0099 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 3.9558 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 2.0186 -4.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 4.9550 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -0.7774 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -3.3776 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 -3.7321 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -2.9737 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -0.4776 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -2.2807 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -3.4355 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 -0.3280 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -0.5185 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 0.7157 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.5934 -4.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 0.0573 -3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -1.1316 -3.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 1.0845 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -2.7885 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -3.8963 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -1.7851 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -0.7297 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -1.6371 3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -1.7442 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -2.7671 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 1.5627 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.7725 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.7854 3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 0.1955 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 1.2741 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -0.8599 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 0.2418 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5289 2.1927 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 1.0878 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 2.8100 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5968 -0.0029 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5907 1.1286 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 4.0798 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3410 1.8765 -4.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 3.0434 -3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 1.9032 -4.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 6.5717 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 50 1 0 0 0 0 4 27 2 0 0 0 0 5 34 1 0 0 0 0 5 72 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > DB05048 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GSTZHANFXAKPSE-MXTREEOPSA-N/SDF?record_type=3d > [H][C@]12C[C@]([H])(C(=O)C[C@@H]1C1=C(O)C=C(C=C1OC(=O)\C=C\C(O)=O)C(C)(C)CCCCCC)C2(C)C > InChI=1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1 > GSTZHANFXAKPSE-MXTREEOPSA-N > C28H38O6 > 470.606 > 470.266838944 > 5 > 72 > -1.013066611710571 > 53.09211749492842 > 0 > 2 > 0 > 0 > (2E)-4-{2-[(1S,2S,5S)-6,6-dimethyl-4-oxobicyclo[3.1.1]heptan-2-yl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy}-4-oxobut-2-enoic acid > 6.17 > 6.905154321666666 > -5.84 > 1 > -1 > 3 > -1 > 8.876322726286318 > 2.7294283903956598 > -6.0764587969443244 > 100.9 > 131.38209999999998 > 11 > 0 > 6.75e-04 g/l > L-saccharopine > 0 $$$$