3036580 -OEChem-08021913363D 58 60 0 1 0 0 0 0 0999 V2000 -3.7843 2.5597 1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -1.4306 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -0.2535 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 0.9585 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -0.3312 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 1.3863 0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4339 -0.6214 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 2.0788 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -1.4571 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 1.6605 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -0.8247 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.6808 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -1.1633 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 2.6444 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 2.5170 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.0330 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -1.8893 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -1.0983 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -0.9546 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -0.7120 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -1.0019 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 3.6960 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 3.5688 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -3.0892 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -2.9454 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 4.1582 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -3.5453 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 0.0661 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 -1.2628 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 0.6152 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 2.5347 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 1.8955 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 0.8069 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.7826 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 -0.5205 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 2.2922 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 2.0656 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -1.6847 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 -1.4318 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -1.2813 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -1.0036 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 0.0570 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -1.6060 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.8159 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -0.0857 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 2.7832 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 4.1545 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 3.9286 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -3.5559 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 -3.3010 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 4.9768 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 -4.3676 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7716 0.4682 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5171 -0.8106 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 0.8419 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 -1.3326 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -2.2540 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -0.9796 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 46 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 23 2 0 0 0 0 15 37 1 0 0 0 0 16 24 1 0 0 0 0 16 38 1 0 0 0 0 17 25 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DBMET02703 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPHFBQJMFWCHGH-QPLCGJKRSA-N/SDF?record_type=3d > CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1 > InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25- > BPHFBQJMFWCHGH-QPLCGJKRSA-N > C26H29NO2 > 387.514 > 387.219829177 > 3 > 58 > 44.918975120359065 > 1 > 1 > 0 > 0 > (3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol > 4.59 > 5.042457158666667 > -4.89 > 1 > 3 > 1 > 14.803913274774697 > 8.76294200627971 > 32.7 > 130.0233 > 8 > 0 > 4.95e-03 g/l > N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate > 1 $$$$