5284607 -OEChem-10051719283D 79 80 0 1 0 0 0 0 0999 V2000 0.2340 0.4728 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 -0.1505 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 1.0373 1.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8115 -0.4606 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -3.8313 1.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6006 -1.3815 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -2.8552 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 1.4870 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -3.7067 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 2.9433 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 3.3608 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 1.9173 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -4.0229 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -5.2673 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 4.7937 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -3.8182 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 5.0766 -3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 5.0348 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -2.3855 -2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -2.1035 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.3644 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.7637 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.3435 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -0.5189 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 0.3305 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 0.8216 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.6546 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -0.0167 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.2263 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 1.4618 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 1.1276 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 1.9318 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 1.7651 3.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 1.1826 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -0.6966 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -0.6751 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -3.6032 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -1.1937 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.1525 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 -3.0888 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -3.0091 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.8452 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 1.3344 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -4.3882 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -2.7004 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 3.0734 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 3.6223 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 3.2436 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 2.6529 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 1.5455 3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 2.9485 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 1.9253 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -3.4075 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -5.0673 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -5.3786 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -5.9798 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -5.5475 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 5.4980 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -4.5142 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -4.0913 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 4.9449 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 6.1065 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 4.4044 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 6.0323 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 4.9773 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 4.2993 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -2.9312 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -0.3766 -2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -1.2404 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -1.6912 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 0.0219 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -0.8272 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 -1.7751 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -1.9662 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -0.5055 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 1.6038 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 1.0095 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 2.4278 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 2.1310 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 16 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 58 1 0 0 0 0 16 19 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 23 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 32 33 2 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > DB01022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MBWXNTAXLNYFJB-NKFFZRIASA-N/SDF?record_type=3d > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O > InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 > MBWXNTAXLNYFJB-NKFFZRIASA-N > C31H46O2 > 450.6957 > 450.349780716 > 2 > 79 > 0.0 > 55.916546009747535 > 0 > 0 > 0 > 0 > 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione > 8.48 > 9.696445808333333 > -6.88 > 0 > 0 > 2 > 0 > -7.22434341203462 > 34.14 > 142.9568 > 14 > 0 > 5.92e-05 g/l > tetrahydrofolic acid > 0 $$$$