121349852 -OEChem-10182211273D 74 75 0 1 0 0 0 0 0999 V2000 -1.9962 -1.1216 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 1.0839 -0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -1.7576 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -2.5487 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 0.5421 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 -1.9141 1.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -1.4159 -1.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -0.4991 -0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9223 -0.1265 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3820 1.2964 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 2.2868 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 1.9331 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -0.7907 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.2450 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 -2.1910 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -1.4606 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -1.7763 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -1.4811 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -2.1327 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 0.9155 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 0.6802 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 -2.1124 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.8171 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -0.2634 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -2.4935 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 1.8751 2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -1.5378 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 2.2526 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 3.8217 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4456 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 5.0186 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 4.1364 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 -2.0929 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -1.4232 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 -0.8340 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7467 -0.2008 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 1.3835 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 1.5364 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 2.2796 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 3.3017 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 2.6145 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 2.0654 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 0.0966 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -1.0169 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 -2.7431 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 -1.3325 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 -2.4558 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 -3.0344 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 -1.2360 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 1.8089 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 1.1246 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 0.4612 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -0.2020 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -2.3663 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -1.8268 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -0.4502 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 -0.0274 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -3.4045 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -2.7120 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 1.6265 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 2.7272 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -0.5504 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 1.5008 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 2.9835 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 4.1942 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 4.7914 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 5.9007 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 5.2830 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.2745 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 4.3859 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 4.9845 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.0278 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -1.3721 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -3.1253 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 45 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 M END > DB17071 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BXAQOVOOXOHMFY-YRNVUSSQSA-N/SDF?record_type=3d > CNCC1CCCCN1C(=O)OC1=CC=C(CNC(=O)CCCC\C=C\C(C)C)C=C1OC > InChI=1S/C26H41N3O4/c1-20(2)11-7-5-6-8-13-25(30)28-18-21-14-15-23(24(17-21)32-4)33-26(31)29-16-10-9-12-22(29)19-27-3/h7,11,14-15,17,20,22,27H,5-6,8-10,12-13,16,18-19H2,1-4H3,(H,28,30)/b11-7+ > BXAQOVOOXOHMFY-YRNVUSSQSA-N > C26H41N3O4 > 459.631 > 459.309706812 > 4 > 74 > 0.9980535870552839 > 53.49030199228475 > 1 > 2 > 0 > 0 > 2-methoxy-4-{[(6E)-8-methylnon-6-enamido]methyl}phenyl 2-[(methylamino)methyl]piperidine-1-carboxylate > 4.15 > 4.320032224666666 > -5.27 > 0 > 1 > 2 > 1 > 15.302514397170349 > 9.70991803017065 > 79.90000000000002 > 132.4756 > 13 > 1 > 2.49e-03 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$