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-0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.5977 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -2.9951 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 -3.5543 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 1.1542 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 1.1488 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -4.7957 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -2.5142 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.5662 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 1.5967 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 -3.0629 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 0.6800 2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -4.0857 -3.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 -1.9580 -2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 1.7041 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 1.1480 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -0.1624 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 1.9183 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -0.6554 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 0.1955 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 1.5362 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 0.7595 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 4.3333 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 3.5337 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 1.0529 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 0.2551 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2442 -2.6573 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -1.3255 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 -0.5647 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 3.1547 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.6601 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -2.8926 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -1.3508 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 3.8347 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 4.5931 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 3.2481 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 -2.2400 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -3.7837 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -2.5055 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -4.0711 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -4.7604 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 -1.7988 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7332 -0.7004 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -0.2518 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -2.4689 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.2332 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -4.0995 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -4.2852 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 -5.4802 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -5.4070 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -4.1100 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -1.9757 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.7712 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 2.5686 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.8863 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 1.2064 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 0.5796 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 2.2342 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 1.9856 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -3.5703 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.0412 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.0663 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 1.5349 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 -4.4203 -3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -4.9788 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -3.6610 -3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -1.2238 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -2.3701 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 -1.4293 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.8155 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 2.9474 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -1.6731 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 -0.1406 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 2 34 1 0 0 0 0 3 34 2 0 0 0 0 4 37 1 0 0 0 0 4 39 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 16 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 27 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 38 39 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 M END > DB15921 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSCCTZZBYHQMQJ-AZAGJHQNSA-N/SDF?record_type=3d > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(=O)C1=CC=CN=C1)=C2C > InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 > MSCCTZZBYHQMQJ-AZAGJHQNSA-N > C35H53NO3 > 535.813 > 535.402544571 > 3 > 92 > 0.9993993503255395 > 67.07877345904024 > 0 > 0 > 0 > 0 > (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl pyridine-3-carboxylate > 9.13 > 11.255045567333335 > -8.40 > 1 > 0 > 3 > 0 > 3.2112316077709435 > 48.42 > 163.0392 > 15 > 0 > 2.15e-06 g/l > tocopheryl nicotinate > 0 $$$$