96647 -OEChem-10051719443D 36 37 0 1 0 0 0 0 0999 V2000 0.7946 -0.7210 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 1.2419 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 1.4316 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -0.6165 1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.6170 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -3.4573 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 0.2396 2.7152 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1287 1.1314 2.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 0.5641 1.8282 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2504 0.6781 -0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2193 -0.7210 0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9384 1.4196 -0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9684 -1.4686 -0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7410 0.5568 -0.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8356 -2.8439 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 0.6210 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.2788 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 0.3359 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -0.3526 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -0.2954 -2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -0.6396 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.6008 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -1.2681 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 1.7252 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -1.5903 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 0.4304 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.7806 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.4826 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 2.3163 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 -0.2702 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 3.0529 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -2.8724 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.6140 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.6363 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -0.5146 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -1.1300 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > DB01920 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUWPCJHYPSUOFW-YBXAARCKSA-N/SDF?record_type=3d > [H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2N(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O > InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 > KUWPCJHYPSUOFW-YBXAARCKSA-N > C12H15NO8 > 301.2494 > 301.079766461 > 8 > 36 > -7.234360198474934e-06 > 27.028780441372042 > 1 > 4 > 0 > 0 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol > -0.58 > -0.6584034096666662 > -1.17 > 0 > 0 > 2 > 0 > 13.196051353260836 > 12.200035171321648 > -2.9810923528308155 > 145.2 > 67.508 > 4 > 1 > 2.06e+01 g/l > biotin > 0 $$$$