4845 -OEChem-10051719333D 37 37 0 1 0 0 0 0 0999 V2000 -0.7852 1.4380 -1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -0.0527 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -2.8061 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 0.5891 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 -0.2149 -0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -0.4351 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 0.2416 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.3110 -0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3450 -0.0298 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -1.7742 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.5408 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.9637 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.8559 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.5203 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.5067 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 0.2977 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -1.8296 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 1.4949 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 0.1507 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.6999 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 2.2852 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 0.9316 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 -0.7743 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4742 0.0651 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -2.2371 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -1.6786 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 -2.5007 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.0376 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -1.1393 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 0.4426 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 2.7963 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.6217 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 2.1847 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -2.1068 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -1.8149 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.6529 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -3.6602 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 5 14 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 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > DB01291 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQDBNKDJNJQRDG-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 > InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 > VQDBNKDJNJQRDG-UHFFFAOYSA-N > C12H20N2O3 > 240.2988 > 240.147392516 > 5 > 37 > 0.98279517088367 > 26.30594895120159 > 1 > 4 > 0 > 0 > 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol > 0.38 > -0.6583083456394601 > -1.59 > 0 > 1 > 1 > 1 > 13.49198886655686 > 8.786121278063614 > 9.592459278959815 > 85.61 > 64.74470000000001 > 5 > 1 > 6.22e+00 g/l > biotin > 0 $$$$