162137 -OEChem-11061812243D 60 62 0 1 0 0 0 0 0999 V2000 -2.5027 -3.9047 0.5157 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 -0.8776 0.0457 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -2.6071 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.8965 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 -1.2774 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 0.9908 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 2.1262 0.7581 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1944 -1.1035 -0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 3.0544 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 3.8339 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 2.2845 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 4.7607 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 3.2128 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 4.0002 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.4167 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 2.8394 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 0.1485 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -1.0657 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 0.2045 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -2.2240 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -0.9538 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -2.1681 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -1.8453 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -1.6953 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.3630 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -1.8858 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -1.2215 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -1.7439 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -1.4119 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -0.7194 3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 0.0240 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 0.0680 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 3.7619 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 4.4441 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 3.1956 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 1.5053 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.7856 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 5.2593 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 5.5485 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 3.9104 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 2.6256 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 3.3112 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 4.7034 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 1.1419 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 2.0323 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 2.1413 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 3.4850 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 3.4625 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 1.1474 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -0.3035 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -3.0699 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -1.2551 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -2.1397 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -1.8931 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 0.1178 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.6485 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -0.4586 4.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 -0.2189 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 1.0865 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -0.6007 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB14720 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DQTRREPKGJIABH-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC(C)=O)C=CC(=C1)C(=O)NC1=C(CN(C)C2CCCCC2)C=C(Br)C=C1Br > InChI=1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30) > DQTRREPKGJIABH-UHFFFAOYSA-N > C24H28Br2N2O4 > 568.306 > 566.041583 > 4 > 60 > 52.6009604251542 > 0 > 1 > 0 > 0 > 4-[(2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}phenyl)carbamoyl]-2-methoxyphenyl acetate > 5.58 > 5.792892879666667 > -6.22 > 1 > 3 > 1 > 14.06687852219379 > 8.797830136334158 > 67.87 > 133.98960000000002 > 8 > 0 > 3.45e-04 g/l > 4-[(2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}phenyl)carbamoyl]-2-methoxyphenyl acetate > 0 $$$$