25125217 -OEChem-12152013043D 59 63 0 0 0 0 0 0 0999 V2000 8.1022 3.0592 -1.6411 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 2.8034 -0.7318 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 3.1363 0.5345 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 1.3199 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -3.2606 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 1.1323 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3789 1.1395 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -1.8462 1.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9553 -0.1635 0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 0.4322 -0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 1.9397 0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 1.8680 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 -0.2883 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.8514 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -0.8595 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7824 1.2611 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7031 -0.8824 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -1.7762 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 1.7111 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -2.4122 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -1.9887 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -2.2080 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -0.1162 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -0.3118 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -1.2399 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 1.3633 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 0.4475 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -1.3210 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -2.9639 -2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -1.4875 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -0.3302 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -0.6631 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 0.4941 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 0.3277 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 2.5354 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8757 1.8568 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5180 2.9169 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 -0.8434 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 -0.4449 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 0.1177 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -1.1796 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 1.4040 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7101 1.7872 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8377 -1.9314 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4687 -0.8703 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3469 2.8081 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3504 1.4337 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6903 -0.5468 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -3.2453 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -2.1797 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.5911 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -1.3787 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -2.6949 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -3.9756 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.9882 -3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -2.2591 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -0.1894 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4771 -0.7982 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 1.2577 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 20 2 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 48 1 0 0 0 0 10 26 1 0 0 0 0 10 27 2 0 0 0 0 11 26 2 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 52 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB16073 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IPCYZQQFECEHLI-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(=CC2=C1C(=O)N(CC1=CC=C(OC(F)(F)F)C=C1)C2)C1=NC(CN2CCNCC2)=NO1 > InChI=1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3 > IPCYZQQFECEHLI-UHFFFAOYSA-N > C24H24F3N5O3 > 487.483 > 487.183124142 > 6 > 59 > 0.9939102520417044 > 48.921709139801706 > 1 > 1 > 0 > 0 > 7-methyl-5-{3-[(piperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-{[4-(trifluoromethoxy)phenyl]methyl}-2,3-dihydro-1H-isoindol-1-one > 3.30 > 4.4770217973333315 > -3.66 > 1 > 1 > 5 > 1 > 13.618157868124467 > 9.212451130977866 > 83.73 > 130.735 > 7 > 1 > 1.07e-01 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$