Mrv2104 06072104352D 20 22 0 0 0 0 999 V2000 -2.6206 -2.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -2.5719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -3.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -1.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -1.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 19 1 0 0 0 0 14 19 1 0 0 0 0 10 20 2 0 0 0 0 6 20 1 0 0 0 0 M END > PHUB002001 > phytohub > OS(=O)(=O)OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1 > InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17) > LRRVKQQFGIEMSA-UHFFFAOYSA-N > C13H8O6S > 292.26 > 292.004159152 > 4 > 28 > -0.999999999396795 > 26.59212496422751 > 1 > 1 > 0 > 1 > {6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid > 0.54 > 2.1464487733333337 > -3.38 > 0 > -1 > 3 > -1 > -2.219526371669452 > -7.050497856402056 > 89.9 > 68.91180000000001 > 2 > 1 > 1.23e-01 g/l > {6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid > 0 $$$$