16220172 -OEChem-10051721283D 57 59 0 0 0 0 0 0 0999 V2000 -4.2181 -2.5423 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -2.5781 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.4326 1.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.2948 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -1.4520 -1.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 2.2448 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 -0.1202 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 0.9692 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -0.1742 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 1.0023 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.2405 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 3.4484 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 2.1701 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 2.6528 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 -1.3840 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 -0.9840 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 1.3358 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 -0.6205 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.4171 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.4122 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -1.0826 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.1326 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.1001 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -1.6638 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.5770 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.9783 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -0.3597 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 1.1839 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 0.5175 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 1.9322 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 4.3753 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 3.3407 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 3.6273 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 3.1754 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 1.5647 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 1.8020 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 3.6557 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 2.6899 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 2.0090 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5448 -0.8412 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 -0.7042 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 -2.0546 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3213 1.3575 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 2.0182 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 1.7369 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 -0.4432 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 -1.6905 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -0.0850 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -2.3846 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 0.5640 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -3.2778 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -2.3640 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -1.9396 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.5065 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -0.8704 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0426 1.8652 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 0.6818 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB08820 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PURKAOJPTOLRMP-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C > InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) > PURKAOJPTOLRMP-UHFFFAOYSA-N > C24H28N2O3 > 392.4907 > 392.209992772 > 4 > 57 > -0.002448971685105683 > 44.3862170502128 > 1 > 3 > 0 > 0 > N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide > 5.00 > 5.758022158000001 > -5.29 > 0 > 0 > 3 > 0 > 10.637604691572907 > 9.660313927140793 > -0.9527882638549875 > 78.42999999999999 > 118.68299999999999 > 4 > 0 > 2.00e-03 g/l > biotin > 0 $$$$