3033895 -OEChem-08021913423D 58 60 0 0 0 0 0 0 0999 V2000 -3.1545 1.5243 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 1.5435 -1.2373 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.4889 0.5324 -0.3230 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4522 0.9278 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 1.1498 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 0.1998 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -1.1113 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 -0.7172 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8015 0.2905 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 0.5439 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.5583 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.2715 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -2.2359 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 1.2007 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 0.6110 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.8063 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 0.9406 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 1.1360 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -1.8230 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.6396 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 1.8345 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 -2.6467 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -2.8364 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 2.6362 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.8309 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -3.7031 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -3.8929 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 3.2317 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -4.3262 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 0.1344 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 1.8443 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 0.2220 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 1.9445 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 -1.0914 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 -1.4491 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.4698 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 0.0473 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6690 -0.5363 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0787 1.2135 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -2.4688 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -0.8184 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 0.4087 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 0.7637 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 0.9911 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 1.3605 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -0.9456 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 -2.1093 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -2.6442 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 1.1848 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 1.5277 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -2.1689 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -2.5060 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 2.9488 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 3.2944 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 -4.0404 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -4.3775 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 4.0076 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -5.1485 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 2 2 -1 3 1 M END > DBMET00032 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YAASNACECBQAFW-QPLCGJKRSA-N/SDF?record_type=3d > CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[O-])C=C1)C1=CC=CC=C1 > InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- > YAASNACECBQAFW-QPLCGJKRSA-N > C26H29NO2 > 387.514 > 387.219829177 > 2 > 58 > 44.965138933159814 > 1 > 0 > 0 > 0 > 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine oxide > 3.65 > 5.226846772333334 > -6.28 > 1 > 3 > 0 > 4.128836138082065 > 32.29 > 130.47570000000002 > 8 > 0 > 2.02e-04 g/l > N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate > 1 $$$$