78210148 -OEChem-10261720143D 54 58 0 1 0 0 0 0 0999 V2000 2.0614 0.0460 0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -2.7446 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.1866 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.1986 -2.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -3.5829 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.1466 -2.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 1.2580 -1.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 2.2308 -2.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 1.7991 3.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 3.6280 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -0.4077 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6734 -1.7817 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6701 -1.0390 -0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2358 -1.4760 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -0.3202 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1057 -0.9325 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -2.2834 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.5288 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 0.6691 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -2.3168 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -2.8241 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 0.1075 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -3.2291 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 0.5197 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.3632 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.9605 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.3709 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 1.0856 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 0.8072 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 1.9539 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 2.3640 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 1.3760 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 1.5104 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 2.6555 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -0.4972 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -1.7679 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -1.9297 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 0.5799 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 0.5268 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8400 -1.6589 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -2.4525 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -3.5722 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 -4.2822 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 0.4226 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 1.1548 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 0.6989 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 -0.6849 -3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 2.9030 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8233 1.9543 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -3.9079 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 0.9267 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 1.6477 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 1.6298 3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 4.0040 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 51 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 48 1 0 0 0 0 32 33 2 0 0 0 0 33 49 1 0 0 0 0 M END > DBMET01841 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RAWNDNZPLHPBEN-OYYPCOLYSA-N/SDF?record_type=3d > [H]OC1=C(O)C=CC(=C1)[C@H]1OC2=C(O[C@@H]1CO)C=CC(=C2)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O > InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1 > RAWNDNZPLHPBEN-OYYPCOLYSA-N > C24H20O10 > 468.414 > 468.105646844 > 10 > 54 > 46.261185682753535 > 1 > 6 > 0 > 1 > (2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one > 1.96 > 2.4834220386666663 > -3.56 > 0 > 5 > 0 > 9.001806355901625 > 7.742854572725776 > -2.9904140605724505 > 166.14 > 115.81159999999998 > 3 > 0 > 1.30e-01 g/l > (2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydro-1-benzopyran-4-one > 0 $$$$