639665 -OEChem-05201911193D 48 49 0 0 0 0 0 0 0999 V2000 0.6769 -3.2654 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.6946 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -1.0502 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -1.9854 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 1.8059 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -0.1690 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.9551 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.2430 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.2832 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.1159 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.2398 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.1562 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 2.1588 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.3725 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 3.4046 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.6782 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 3.7287 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 4.5690 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -0.7110 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -0.0500 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.4628 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.2962 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.2131 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 0.9226 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 0.8397 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 1.1943 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.6282 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.1696 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -2.9010 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 1.9900 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -0.1453 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.8738 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 4.3071 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 4.3451 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 4.2886 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 5.3819 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 4.9426 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4902 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.1391 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -1.2409 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -4.9391 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -4.2637 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -5.1475 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.0851 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.0558 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.1926 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.0463 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 1.9158 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END > DB15359 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORXQGKIUCDPEAJ-YRNVUSSQSA-N/SDF?record_type=3d > COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 > InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ > ORXQGKIUCDPEAJ-YRNVUSSQSA-N > C21H22O5 > 354.3964 > 354.146723814 > 5 > 48 > 38.5242701785884 > 1 > 3 > 0 > 1 > (2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one > 3.91 > 5.200525077666667 > -4.80 > 0 > 2 > -1 > 8.483703819447543 > 7.010896021723353 > -4.896190778259284 > 86.99000000000001 > 103.5257 > 6 > 0 > 5.56e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$