87901 -OEChem-10051720033D 28 28 0 1 0 0 0 0 0999 V2000 -1.5233 1.2016 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -2.1805 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -2.4150 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 1.1059 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 2.5642 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -0.6206 0.9702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 0.5265 -0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -1.0959 -0.2601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3225 -1.2490 0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1049 -0.0299 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7096 0.1994 0.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1868 1.4194 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 -0.0608 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 0.0854 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 0.5493 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -1.1475 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -1.3671 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 0.0721 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 0.0289 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -0.0562 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -0.9326 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 1.0818 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -3.0045 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -2.6169 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.0695 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 0.3739 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 -0.0076 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 1.6191 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > DB02813 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NELQYZRSPDCGRQ-DBRKOABJSA-N/SDF?record_type=3d > CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O > InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1 > NELQYZRSPDCGRQ-DBRKOABJSA-N > C8H13NO6 > 219.1919 > 219.074287153 > 5 > 28 > -2.6783140186818687e-05 > 20.28798423136665 > 1 > 4 > 0 > 0 > N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide > -2.04 > -3.033308379666667 > 0.03 > 0 > 0 > 1 > 0 > 12.866534432715477 > 11.598223801229215 > -1.8679995045102034 > 116.09 > 45.880100000000006 > 2 > 1 > 2.33e+02 g/l > biotin > 0 $$$$