10071196 -OEChem-10051720463D 65 67 0 0 0 0 0 0 0999 V2000 -0.8996 4.9474 0.4497 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -2.2499 -0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 -1.5677 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -1.3761 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -0.1276 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -1.1271 -2.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -0.0927 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 -0.1976 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -1.2084 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -0.2637 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 -1.2402 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 1.0586 -1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 -1.4564 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -1.2436 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 2.0957 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -2.1736 -2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 3.0762 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 2.0786 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -2.0121 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 4.0396 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 3.0419 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 4.0224 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -2.6096 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -1.2653 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 0.0121 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -1.7132 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -2.4601 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -1.1158 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -0.3628 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 0.2304 2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 1.2603 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 0.8625 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 0.6674 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -1.0801 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 -2.1964 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -1.0587 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -0.3992 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 0.6927 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 -2.0919 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 -0.3313 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.8090 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 1.4806 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 -1.6078 4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7429 -0.5521 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -2.3155 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -0.3304 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -3.1525 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -2.1373 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 3.1051 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.3488 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 4.8034 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 3.0321 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -3.1982 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -0.7984 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 -0.8203 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -2.9282 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -0.5511 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3813 -0.5245 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 0.4762 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 -0.6794 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 1.0308 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 0.5061 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 2.1237 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 1.5134 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 1.0999 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 21 2 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 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 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB05316 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKEWSXXUOLRFBX-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1 > InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) > RKEWSXXUOLRFBX-UHFFFAOYSA-N > C25H34FN3O2 > 427.564 > 427.26350551 > 3 > 65 > 47.75709051157658 > 1 > 1 > 0 > 1 > 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea > 4.19 > 4.012280543666666 > -4.76 > 1 > 3 > 1 > 15.06226680960826 > 8.442151665465497 > 44.81 > 122.93279999999999 > 8 > 1 > 7.48e-03 g/l > pimavanserin > 0 $$$$