10480684 -OEChem-07301917543D 59 63 0 1 0 0 0 0 0999 V2000 -2.1005 2.0068 -1.2241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1432 3.8274 -0.7548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.1036 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -1.3982 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 0.8346 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 -2.6395 -0.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 0.6146 -0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 0.5006 -1.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -4.6588 -0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -0.6120 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5617 -0.2936 1.6655 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3308 -1.5526 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -1.5244 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.5268 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.3994 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -0.5934 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5338 1.8533 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.7174 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 1.6418 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 1.7367 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 0.3376 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 0.6706 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 0.7807 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 -2.6513 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 -3.8657 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 2.7573 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 1.3583 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -0.2821 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 1.6783 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -0.2270 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 1.7332 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 2.5682 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -3.9077 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 0.5723 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -2.4605 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -1.6392 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -0.9884 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -1.9650 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -1.2152 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -0.6184 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -0.5419 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -1.5018 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 2.6562 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 2.1770 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1185 -0.9373 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1176 -1.5605 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 2.5434 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 1.4932 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 -0.5984 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 0.3852 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -1.7978 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -4.1234 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.0632 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 2.4277 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 3.7017 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4171 1.1961 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.9692 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 2.5177 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 -4.3089 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 25 2 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 33 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DBMET02651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LOUXSEJZCPKWAX-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC=C(C(Cl)=C1)C1(CN2C=CN=C2)OCC(COC2=CC=C(C=C2)N2CCNCC2)O1 > InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2 > LOUXSEJZCPKWAX-UHFFFAOYSA-N > C24H26Cl2N4O3 > 489.4 > 488.1381961 > 6 > 59 > 50.32113271678793 > 1 > 1 > 0 > 0 > 1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine > 4.5816555863333335 > 1 > 5 > 1 > 8.902551477342188 > 60.78000000000001 > 128.5013 > 7 > 1 > 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 $$$$