442151 -OEChem-10061700203D 52 54 0 1 0 0 0 0 0999 V2000 -0.1063 -3.0500 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -0.5905 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 0.4056 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 1.3946 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 0.9394 -1.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 2.4197 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 3.4587 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.5062 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 -1.1575 -0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3301 -0.1371 -0.1232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0207 -0.7836 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -2.1764 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -3.5455 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -2.4445 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -0.0148 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -2.7703 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.5940 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.5946 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 1.4165 0.1920 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5627 -1.9836 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 1.6717 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.3517 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.2648 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 2.7321 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 2.2384 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 1.5924 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 0.3823 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 0.8916 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 -1.3596 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 0.6844 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -3.6706 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -3.2586 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -4.5322 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -1.8609 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -3.4477 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -2.0232 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -3.8529 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.8741 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 -2.4690 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 2.2355 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 2.2879 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5996 -0.1898 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 2.5524 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 3.3474 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 3.3126 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 2.2373 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1643 -0.2177 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 0.6127 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -0.2248 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 1.0402 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -0.1606 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 1.4771 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 22 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > DB13355 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVBNSPFBYXGREE-CXWAGAITSA-N/SDF?record_type=3d > [H][C@@](C)(CC)C(=O)O[C@]1([H])[C@]([H])(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 > InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 > GVBNSPFBYXGREE-CXWAGAITSA-N > C21H24O7 > 388.416 > 388.152203113 > 4 > 52 > 39.97931317314964 > 1 > 0 > 0 > 1 > (9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate > 3.59 > 3.383739070999999 > -4.18 > 1 > 3 > 0 > -4.902201746209702 > 88.13000000000001 > 99.65379999999996 > 6 > 1 > 2.57e-02 g/l > (9R,10R)-10-(acetyloxy)-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-9-yl (2R)-2-methylbutanoate > 0 $$$$