16078 -OEChem-10051719153D 53 55 0 1 0 0 0 0 0999 V2000 -0.5787 -1.9919 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.6957 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -0.9279 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1208 0.3156 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8900 -2.1827 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -1.0355 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.3922 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.1842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 1.5429 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 1.4881 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.7572 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -3.4921 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -2.3886 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.5706 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -0.7035 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 2.7258 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.4844 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.6193 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.5330 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.1832 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 0.1800 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -0.1965 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -0.2391 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.7687 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.2077 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -1.9361 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -1.1023 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 0.0339 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 0.2416 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.5337 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -3.3855 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -3.7904 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -4.3100 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -3.3038 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -2.5009 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -1.5994 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.6018 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 2.6890 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 2.8083 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 3.6379 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 2.5365 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.5317 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.1492 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.8995 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.8046 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 3.3882 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.1713 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.5326 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 0.5287 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -1.1779 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.9806 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 -0.5086 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 0.7361 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > DB00470 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CYQFCXCEBYINGO-IAGOWNOFSA-N/SDF?record_type=3d > [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1 > InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 > CYQFCXCEBYINGO-IAGOWNOFSA-N > C21H30O2 > 314.4617 > 314.224580204 > 2 > 53 > -0.004524819778073779 > 38.95694121819908 > 1 > 1 > 0 > 0 > (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol > 7.29 > 5.944157107333333 > -5.08 > 0 > 0 > 3 > 0 > 9.342429150192967 > -4.893304388168227 > 29.46 > 96.73350000000002 > 4 > 0 > 2.63e-03 g/l > biotin > 1 $$$$