133052789 -OEChem-07301918533D 68 71 0 1 0 0 0 0 0999 V2000 -3.1623 1.8116 -1.3743 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2482 3.5718 -1.3782 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -0.0781 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -1.2733 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 1.0783 1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 0.4848 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -1.7652 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -2.8511 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.7625 0.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 0.6798 -0.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -2.7274 -0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -4.1874 -1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 -0.6371 0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7263 -0.0788 1.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4918 -1.3018 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 -1.7017 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 0.4424 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 0.3588 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 1.0457 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -0.1195 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 0.3266 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0896 0.9730 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 0.8410 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 1.5745 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 0.2783 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.0003 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 0.7313 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 1.7599 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 0.0017 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 1.8394 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.0815 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 2.5422 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4932 1.2461 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -2.6791 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 2.3782 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8647 1.1122 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -3.8715 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -3.6500 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 0.8392 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -1.2663 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -2.2345 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -1.2642 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 -2.1993 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.7089 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 0.6883 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -0.7354 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 2.1277 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -0.9994 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.1925 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -0.7602 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 0.5543 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 2.0654 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 0.6162 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -3.5187 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9004 -0.5992 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 2.4368 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -0.7314 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 2.5584 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -0.5731 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 3.4258 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5349 1.1038 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9806 0.3035 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 2.0392 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8282 1.2761 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -4.7540 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -3.6231 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -4.8309 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -4.0387 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 27 2 0 0 0 0 7 34 2 0 0 0 0 8 38 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 54 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 67 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 36 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 37 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 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 68 1 0 0 0 0 M END > DBMET02663 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XRVDJJPAVOFCOR-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CNC(=O)CNC=O)(O2)C2=CC=C(Cl)C=C2Cl)C=C1 > InChI=1S/C26H30Cl2N4O6/c1-18(34)31-8-10-32(11-9-31)20-3-5-21(6-4-20)36-14-22-15-37-26(38-22,16-30-25(35)13-29-17-33)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3,(H,29,33)(H,30,35) > XRVDJJPAVOFCOR-UHFFFAOYSA-N > C26H30Cl2N4O6 > 565.45 > 564.1542401 > 7 > 68 > 57.61746001489814 > 1 > 2 > 0 > 0 > N-[(4-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl]-2-formamidoacetamide > 2.1525517926666664 > 1 > 4 > 0 > 15.059535616991907 > 12.071559130167167 > 3.961652400806522 > 109.44 > 141.83330000000004 > 9 > 0 > 4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-ium-1-olate > 0 $$$$