3823 -OEChem-10051719283D 64 68 0 1 0 0 0 0 0999 V2000 -2.8686 -1.9996 -1.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -3.9187 -1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.1125 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 1.3697 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.7938 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 0.8158 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.5179 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 -0.3496 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 2.6276 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 4.6461 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 0.5950 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5130 0.3041 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3213 1.5464 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 1.5121 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -0.5619 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.4396 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -1.7295 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 0.7774 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 -1.5201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 0.6772 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.5879 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -1.7627 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.3994 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.7263 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 -0.1692 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -1.6223 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 0.3772 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 2.6426 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.8517 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.6914 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.3082 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -2.8012 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -1.4380 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 -2.6388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 3.8986 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0049 -1.2735 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -0.5714 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 1.6249 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 2.4656 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 1.9506 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 0.9799 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.6726 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.2538 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 -2.5762 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.9893 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 1.5383 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 1.1037 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.3577 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 -2.4185 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 1.6472 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.4041 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 0.5290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -2.3806 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.1835 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 1.7914 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 4.1067 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -2.4968 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.0608 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 -3.7385 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 -1.2965 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 4.3018 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0420 -0.9498 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -1.5046 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 -2.1650 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 29 2 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DB01026 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMAYWYJOQHXEEK-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1 > InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 > XMAYWYJOQHXEEK-UHFFFAOYSA-N > C26H28Cl2N4O4 > 531.431 > 530.148760818 > 6 > 64 > 0.20953704718834595 > 54.60656465465844 > 1 > 0 > 0 > 0 > 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one > 4.30 > 4.191597861333333 > -4.76 > 1 > 0 > 5 > 0 > 6.4224910616464514 > 69.06 > 138.0672 > 7 > 0 > 9.31e-03 g/l > biotin > 0 $$$$