941361 -OEChem-10051720433D 56 59 0 0 0 0 0 0 0999 V2000 -3.0735 -5.4571 -0.5171 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8332 3.0606 -0.5322 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 0.5166 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 1.7903 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 1.9533 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.2063 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -0.0171 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 2.5139 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.3535 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.3235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.4900 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.8157 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.6434 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -2.2831 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 1.8599 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -1.9883 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 0.5021 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -3.6332 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 2.6236 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -3.3382 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 1.2660 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.9712 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -4.1608 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 2.3267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.3027 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -0.0218 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.0096 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -0.6556 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2090 -0.6243 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 -0.9568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 2.1595 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 2.5309 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -1.2751 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -0.1251 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0337 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 2.4569 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.5748 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -0.2098 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 0.1551 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 3.3905 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.2486 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 1.7605 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -1.8811 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.0944 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.3719 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.2959 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -4.2738 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 3.4477 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -3.7481 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 1.0389 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 0.9069 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 0.1728 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 0.2634 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -0.9196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -0.8590 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -1.4515 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 22 2 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > DB04841 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMANXXCATUTDDT-QPJJXVBHSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 > InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+ > SMANXXCATUTDDT-QPJJXVBHSA-N > C26H26F2N2 > 404.4948 > 404.206405252 > 2 > 56 > 0.56086863286292 > 44.199100398577826 > 1 > 0 > 0 > 0 > 1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine > 5.30 > 6.165795012666667 > -5.38 > 1 > 1 > 4 > 1 > 7.222924745722272 > 6.48 > 120.29760000000003 > 6 > 0 > 1.68e-03 g/l > tetrahydrofolic acid > 1 $$$$