71186236 -OEChem-12152013053D 61 65 0 1 0 0 0 0 0999 V2000 5.3965 -2.1771 1.6245 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 -4.0694 0.5808 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -2.3460 -0.4727 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 0.1774 1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 4.4957 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 5.4932 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -1.8938 -0.2526 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8038 1.2255 -0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -3.3442 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -3.6076 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -4.1308 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -1.9504 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -4.0754 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 -1.1693 -0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5645 -3.2360 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.5733 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.1312 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 3.4886 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 2.9759 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -1.1632 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 3.1522 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -1.5675 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 3.9156 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 2.9319 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -1.0970 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -2.4130 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 4.4587 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 3.4750 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 4.2386 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.4717 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -2.7877 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.3171 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 4.8045 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -2.7202 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -2.7862 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 -4.3258 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 -5.1997 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 -3.6595 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -2.0249 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 -1.4075 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -5.0497 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -4.2707 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -1.0045 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -3.7889 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -3.1565 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 3.0946 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 4.5453 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 3.6902 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 2.2494 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 1.0953 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -0.0811 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -1.2738 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 4.0902 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.3483 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 -0.4373 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -2.7866 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 5.0490 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 3.2797 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.0943 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -3.4470 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 4.8822 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 33 1 0 0 0 0 5 61 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 49 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 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 30 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 M END > DB16111 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CADWTPLFEZSAHM-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC=C(C=C1)C1(CC1)NC(=O)C1CC2(CC2)CCN1CC1=CC=C(C=C1)C(F)(F)F > InChI=1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34) > CADWTPLFEZSAHM-UHFFFAOYSA-N > C26H27F3N2O3 > 472.508 > 472.197377226 > 4 > 61 > -0.1460602931554532 > 46.219101373726886 > 1 > 2 > 0 > 1 > 4-[1-(6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-5-amido)cyclopropyl]benzoic acid > 4.11 > 1.947796451752448 > -5.49 > 1 > 0 > 5 > 0 > 12.7225779602141 > 3.9900250933270804 > 7.7635981384704 > 69.64 > 121.45630000000001 > 7 > 1 > 1.52e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$