445063 -OEChem-10051720313D 40 40 0 1 0 0 0 0 0999 V2000 1.1699 -0.2905 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 3.5426 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1941 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.6081 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.8207 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.3652 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -5.1222 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -0.4751 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 1.5017 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.2951 -0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.1565 0.0067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1485 -0.1911 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1135 2.3235 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5367 2.1099 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 -1.3742 0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0559 0.7234 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2856 -2.7256 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3460 0.4471 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -3.9375 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 1.4562 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 1.6016 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.2200 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.2818 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 2.4402 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.9044 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 2.2318 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -1.3641 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -2.7933 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.2776 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 3.4447 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -3.9547 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -3.9439 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.2140 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 1.3838 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -3.6711 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 1.5445 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 2.5692 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 0.7994 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 1.2024 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -5.8752 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > DB04265 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQVRNKJHWKZAKO-PFQGKNLYSA-N/SDF?record_type=3d > CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O > InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 > SQVRNKJHWKZAKO-PFQGKNLYSA-N > C11H19NO9 > 309.2699 > 309.105981211 > 9 > 40 > -0.9999826142591882 > 27.818468332190793 > 1 > 7 > 0 > 0 > (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.78 > -3.5639375190000004 > -0.13 > 0 > -1 > 1 > -1 > 11.10700253474434 > 2.9966581465692994 > -1.343086164298219 > 176.78 > 63.7814 > 5 > 0 > 2.27e+02 g/l > biotin > 0 $$$$