5463858 -OEChem-10051719363D 43 47 0 1 0 0 0 0 0999 V2000 -1.9044 0.7961 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 1.7656 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 2.1174 1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -1.0672 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -0.9730 -0.4091 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3995 0.5263 -0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5006 0.9386 0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1931 -0.3852 0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6880 1.5600 -1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0455 -0.1373 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -0.4719 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 1.8193 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 2.6055 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1981 -1.3567 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 3.0323 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -1.2973 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -1.4065 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -0.3242 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -2.0883 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -2.2820 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -1.1885 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -2.1831 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.1150 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.1056 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 0.6137 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -0.5190 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 2.1917 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.2623 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 3.4863 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -1.0050 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.3693 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 3.6595 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 3.6494 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -2.1924 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -1.5449 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 2.3605 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -2.3334 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -2.9942 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -1.8245 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 -3.0388 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 1.9647 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -2.8812 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 -1.7633 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 M END > DB01512 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AABLHGPVOULICI-BRJGLHKUSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CC[C@@H]2O > InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1 > AABLHGPVOULICI-BRJGLHKUSA-N > C17H21NO4 > 303.3529 > 303.147058165 > 5 > 43 > 0.9865477605805222 > 31.422215664380197 > 1 > 3 > 0 > 1 > (1S,5R,13R,14S,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol > 0.53 > 0.1966529313687925 > -1.17 > 0 > 1 > 5 > 1 > 13.493732806061095 > 10.166495170306087 > 8.890411903150467 > 73.16 > 80.45690000000002 > 0 > 1 > 2.06e+01 g/l > biotin > 0 $$$$