448470 -OEChem-11061915373D 58 60 0 1 0 0 0 0 0999 V2000 0.8755 0.4892 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 2.4884 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 1.7086 -1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -2.1411 -0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.4208 2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 3.9035 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.9683 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -3.5110 2.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -2.0754 -1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 -0.7338 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -2.2826 -2.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -0.6504 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 0.0012 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0239 -0.2282 0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4943 1.4995 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2135 2.2264 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.8909 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6237 -1.7007 0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3888 -1.9462 1.3706 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1954 2.5553 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -3.4187 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -1.6356 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 1.8700 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 -2.1252 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 0.8816 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 2.2333 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 0.2627 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 0.6030 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 1.6038 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -0.1005 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -1.0437 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -1.4142 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 0.2425 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -0.4083 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 0.0885 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 1.9336 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 1.9379 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 3.3066 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.2876 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -1.4153 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -0.3601 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 1.3057 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -3.8818 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -3.9736 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -1.6318 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.8922 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 -2.3805 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -1.3449 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 -3.0180 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 4.3555 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 0.5937 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 3.0117 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -4.4559 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 1.9170 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 -1.5836 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1737 1.2936 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3159 0.0587 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 -0.3595 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 19 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 20 2 0 0 0 0 8 21 1 0 0 0 0 8 53 1 0 0 0 0 9 22 2 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 32 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB01768 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKDWIUJBUSOPGC-GKHMPSLRSA-N/SDF?record_type=3d > [H]N([C@@H]1[C@@H](O)C[C@@](OC2=CC3=C(C=C2)C(C)=CC(=O)O3)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O > InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1 > KKDWIUJBUSOPGC-GKHMPSLRSA-N > C21H25NO11 > 467.4233 > 467.142760647 > 10 > 58 > 44.68271869667764 > 1 > 6 > 0 > 0 > (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -0.90 > -1.1202774956666663 > -2.08 > 1 > 3 > -1 > 12.45223915260022 > 2.8146547983515924 > -1.3427549303141977 > 192.07999999999998 > 107.8139 > 7 > 0 > 3.88e+00 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$