72281 -OEChem-10051719293D 36 38 0 1 0 0 0 0 0999 V2000 0.5141 -0.7165 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.9075 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.6876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.1582 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -0.0387 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.0583 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.4523 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3568 1.7161 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 0.2884 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.5529 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.8292 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.6497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.1990 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.2282 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.5452 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.8637 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.0489 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -0.6721 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -1.8737 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 0.0782 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.0115 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.4911 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.5071 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.6029 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.7019 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.2332 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.2969 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -2.8023 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.6887 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.0325 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.4608 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0217 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.8800 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -2.0426 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 -1.4419 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -2.0104 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > DB01094 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AIONOLUJZLIMTK-AWEZNQCLSA-N/SDF?record_type=3d > COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 > InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 > AIONOLUJZLIMTK-AWEZNQCLSA-N > C16H14O6 > 302.2788 > 302.07903818 > 6 > 36 > -0.1263005642749778 > 29.30120362969032 > 1 > 3 > 0 > 1 > (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one > 2.52 > 2.6774367846666665 > -3.34 > 0 > 0 > 3 > 0 > 9.332002686590247 > 7.8617017146792705 > -4.618662915893278 > 96.22000000000001 > 77.75300000000001 > 2 > 1 > 1.38e-01 g/l > tetrahydrofolic acid > 0 $$$$