3168 -OEChem-10051719153D 50 53 0 1 0 0 0 0 0999 V2000 -9.2014 -0.3477 1.6246 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 2.9592 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 1.2289 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.2815 -0.2746 N 0 0 1 0 0 0 0 0 0 0 0 0 4.1532 0.5862 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 1.5559 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 1.0545 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 1.5012 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.9523 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 0.3949 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -0.0271 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.7374 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -0.7368 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.4216 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 -1.0805 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 1.8481 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3830 0.1813 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -1.7893 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.1445 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.5367 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 -2.5410 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 -1.9213 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 0.0128 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -1.2043 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 1.1133 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -1.3272 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3621 0.9905 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0379 -0.2297 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 1.9523 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 0.4628 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 2.3284 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 1.8835 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -1.3683 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 -1.7126 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -0.6477 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.9074 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -1.5151 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.1125 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -1.6900 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 -1.7249 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -1.6361 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 2.2290 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -2.3171 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -0.0576 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -3.6189 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 -2.5314 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 -2.0683 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 2.0673 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -2.2759 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7792 1.8443 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > DB00450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMEDXOLNCUSCGS-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 > InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) > RMEDXOLNCUSCGS-UHFFFAOYSA-N > C22H22FN3O2 > 379.4274 > 379.169605168 > 3 > 50 > 0.36100016136081736 > 40.71112143655576 > 1 > 1 > 0 > 1 > 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one > 3.93 > 3.0142579719999993 > -3.59 > 1 > 1 > 4 > 0 > 16.61270902930927 > 12.716275673411301 > 6.752009790008289 > 52.650000000000006 > 109.51730000000002 > 6 > 1 > 9.66e-02 g/l > tetrahydrofolic acid > 0 $$$$