71470491 -OEChem-05201910523D 57 59 0 0 0 0 0 0 0999 V2000 -4.2183 2.5421 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 2.5788 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.4312 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 0.2955 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 1.4508 1.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -2.2440 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 0.1191 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -0.9689 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 0.1741 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -1.0023 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 0.2411 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -2.1676 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -2.6521 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -3.4479 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 1.3841 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2133 0.6207 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 0.9809 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -1.3376 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.4174 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.4129 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 1.0831 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 0.1336 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -0.0998 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 1.6633 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.5763 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -0.9777 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 0.3583 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 -1.1843 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0882 -0.5188 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -1.9324 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -1.5658 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -3.3397 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.7950 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -2.6934 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -2.0062 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -3.1731 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -3.6277 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -4.3745 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -3.6535 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3203 -1.3601 -0.0268 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -2.0188 -0.7339 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.9834 -1.7396 1.0383 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0565 1.6912 -1.6929 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.7094 0.0871 -2.3494 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.5474 0.8380 0.8416 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.1517 0.6996 1.9256 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.2706 2.0517 0.7991 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.2900 0.4420 -1.6426 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.6793 2.3850 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.5633 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 3.2778 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 2.3630 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 1.9378 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -1.5051 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 0.8683 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 -1.8654 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 -0.6837 0.2283 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 33 1 0 0 0 0 12 36 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 39 1 0 0 0 0 14 32 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 48 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 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 ISO 8 40 2 41 2 42 2 43 2 44 2 45 2 46 2 47 2 M ISO 1 48 2 M END > DB15141 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PURKAOJPTOLRMP-ASMGOKTBSA-N/SDF?record_type=3d > [2H]C([2H])([2H])C(C1=CC(=C(NC(=O)C2=CNC3=C(C=CC=C3)C2=O)C=C1O)C(C)(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H] > 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)/i4D3,5D3,6D3 > PURKAOJPTOLRMP-ASMGOKTBSA-N > C24H28N2O3 > 401.554 > 401.266483483 > 4 > 57 > 44.68482736586738 > 1 > 3 > 0 > 0 > N-{2-tert-butyl-5-hydroxy-4-[2-(2H3)methyl(1,1,1,3,3,3-2H6)propan-2-yl]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxamide > 5.00 > 5.758022158000001 > -5.29 > 0 > 3 > 0 > 10.637604691572907 > 9.660313927140793 > -0.9527882638549875 > 78.43 > 118.683 > 4 > 0 > 2.00e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$