FDS Mrv0541 02241213382D 25 28 0 0 0 0 999 V2000 -2.0448 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -0.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > DB07764 > drugbank > OC(=O)C1=CC=CC=C1C1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2 > InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24) > InChIKey=MURGITYSBWUQTI-UHFFFAOYSA-N > 4 > 33.883472223036506 > 1 > 3 > 334.084123558 > 0 > C20H14O5 > 1 > 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid > 3.99 > 4.063356543666667 > -4.32 > 334.3222 > 0 > 4 > -1 > 8.845442475403734 > 3.887326225136982 > -6.0043775922061515 > 86.99 > 91.83959999999999 > 2 > 1 > 1.59e-02 g/l > fluorescin > 0 > DB07764 > experimental > FLUORESCIN $$$$