5288002 -OEChem-10051721053D 31 34 0 1 0 0 0 0 0999 V2000 -1.3303 1.5520 0.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -1.3714 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 1.4985 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -2.5202 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -0.4697 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 0.9077 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7601 1.5363 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 0.3906 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 -0.8367 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -1.3134 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 -0.6002 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 0.8007 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -1.3152 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 1.4864 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.6221 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 0.7716 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -0.5688 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 0.6738 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 0.9278 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 2.4232 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 1.8375 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 0.5198 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 0.3084 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -1.0343 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -1.7412 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -2.4002 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 2.5702 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -0.3165 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -1.1746 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 0.4215 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 1.2625 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > DB07598 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RQEPVMAYUINZRE-GFCCVEGCSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1 > InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1 > RQEPVMAYUINZRE-GFCCVEGCSA-N > C13H13NO4 > 247.2466 > 247.084457909 > 4 > 31 > 4.2218492761157076e-10 > 25.241335286955323 > 1 > 0 > 0 > 1 > (12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one > 1.21 > 0.9581486289999999 > -1.41 > 0 > 0 > 4 > 0 > -2.3727543359234757 > 48.0 > 62.77040000000002 > 0 > 1 > 9.70e+00 g/l > biotin > 0 $$$$