445079 -OEChem-01072015503D 41 41 0 1 0 0 0 0 0999 V2000 -2.0873 -2.1566 -0.5425 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -0.3321 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 -2.6021 0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 1.9184 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 2.0183 -1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -1.3513 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -3.6950 -0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 -1.8768 -1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 4.3799 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 0.9097 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -0.0625 -0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -0.4970 0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0835 0.1657 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1630 -2.0238 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0820 -2.4828 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 -1.7449 0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0213 1.6781 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3907 2.3536 0.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3527 3.8775 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 0.6053 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 0.9183 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.2254 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 0.0070 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -2.3901 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -3.5663 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -2.2966 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -1.9819 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 2.1153 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.9774 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.2679 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -2.2902 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 4.3054 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 4.2205 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 1.5429 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 2.3550 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -1.3878 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -4.1749 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 1.5966 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -0.0067 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 1.4003 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 4.0278 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > DB04561 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QITAGYVZDNZULE-HDBWYCHPSA-N/SDF?record_type=3d > [H][C@]1(O[C@H](C[C@H](O)[C@H]1NC(C)=O)P(O)(O)=O)[C@H](O)[C@H](O)CO > InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1 > QITAGYVZDNZULE-HDBWYCHPSA-N > C10H20NO9P > 329.2409 > 329.087567755 > 9 > 41 > -1.21777600900181 > 29.209160606924613 > 1 > 7 > 0 > 0 > [(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid > -2.38 > -4.396252867666667 > -1.04 > 0 > -1 > 1 > -1 > 7.856349315145512 > 1.294547429973431 > -1.3439872356426308 > 176.78 > 66.82050000000001 > 5 > 0 > 2.98e+01 g/l > (2S,3S,4S,5R)-1-({4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}methyl)-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid > 0 $$$$