56949517 -OEChem-10051722343D 53 56 0 0 0 0 0 0 0999 V2000 6.1336 1.3043 1.3142 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 0.2078 -0.5506 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 2.0945 -0.5242 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 5.0612 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -1.5187 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -3.4475 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 2.2786 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -1.8331 -0.8626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -3.1843 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.0075 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 0.8936 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 3.1753 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 2.8360 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.8745 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 0.3810 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -1.4113 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -3.1228 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 4.5387 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 4.2170 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -1.3422 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 0.0491 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -0.9106 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -0.2366 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -4.2774 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.1319 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 0.2162 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -2.2117 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -0.0003 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -0.6789 2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -0.0050 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.9410 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 3.2956 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 2.2011 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 2.9153 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 2.7743 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.6203 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.2445 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 1.0123 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 4.4798 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 5.2440 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 4.6842 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 4.1558 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 0.4980 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -4.3590 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.1998 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -5.2079 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -1.6677 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -0.9229 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 0.3297 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 0.7641 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -0.8551 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 0.3374 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2262 -2.1166 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 27 1 0 0 0 0 5 53 1 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB11795 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XTKLTGBKIDQGQL-UHFFFAOYSA-N/SDF?record_type=3d > CC1=NC2=C(C=C(C=C2N1CC1=C(C)C(=CC=C1)C(F)(F)F)N1CCOCC1)C(O)=O > InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) > XTKLTGBKIDQGQL-UHFFFAOYSA-N > C22H22F3N3O3 > 433.431 > 433.161326069 > 5 > 53 > 42.32088722676279 > 1 > 1 > 0 > 1 > 2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid > 3.95 > 2.6424212292255387 > -4.58 > 0 > 4 > 0 > 2.7906651678318855 > 6.900134120541065 > 67.59 > 110.69269999999996 > 5 > 1 > 1.14e-02 g/l > 2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1,3-benzodiazole-4-carboxylic acid > 0 $$$$