439456 -OEChem-10051720143D 39 39 0 1 0 0 0 0 0999 V2000 0.6358 -2.7379 -0.1607 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 0.6905 0.3727 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 0.0293 0.6321 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -1.3974 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 1.2907 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 0.4638 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 1.7708 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.1010 -2.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 2.6238 -1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -2.5972 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -3.8773 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 0.4962 1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 1.9736 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.1821 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -0.7226 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0000 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -0.5261 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 1.1458 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.2288 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2065 0.3730 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4526 1.4219 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4996 0.7512 1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2587 1.0763 -1.6723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6772 2.0616 -0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2022 -0.5330 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -0.4090 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.2204 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.2062 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 1.6348 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 2.8897 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 2.3375 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -0.4740 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 3.0417 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -3.2795 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -4.8183 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 0.0810 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 1.8518 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.5763 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -1.0091 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > DB03401 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MMWCIQZXVOZEGG-XJTPDSDZSA-N/SDF?record_type=3d > O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O > InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 > MMWCIQZXVOZEGG-XJTPDSDZSA-N > C6H15O15P3 > 420.0956 > 419.962379346 > 12 > 39 > -5.850273209473648 > 29.607530919943862 > 0 > 9 > 0 > 0 > {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > -0.86 > -4.152707746 > -1.45 > 0 > -6 > 1 > -6 > 1.0368235573274418 > 0.5363206524866494 > -3.668899673475526 > 260.96999999999997 > 68.3937 > 6 > 0 > 1.48e+01 g/l > biotin > 0 $$$$