216239 -OEChem-10051719143D 48 50 0 0 0 0 0 0 0999 V2000 7.7854 2.0528 1.6778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.6121 -1.8761 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 1.3717 -1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 -0.3356 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -2.3969 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -0.0372 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 2.2897 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.7178 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.4806 -0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 0.8760 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8717 3.1925 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.0687 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.4164 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -0.2336 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -1.7139 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 0.7462 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -2.1710 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 1.2312 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -2.5451 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -1.1063 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.3962 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -2.7753 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.3366 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.6790 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 0.2148 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -1.3058 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.1501 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 0.9122 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -1.4007 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -0.2825 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 2.1637 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 4.4851 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -0.8707 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.9249 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.2941 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.0206 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -0.4536 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.9556 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 2.0284 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -3.4262 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -0.8721 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -0.0769 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -2.3054 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 -0.2900 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5452 3.0188 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 4.7278 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6556 4.4529 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 5.2355 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > DB00398 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MLDQJTXFUGDVEO-UHFFFAOYSA-N/SDF?record_type=3d > CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 > InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) > MLDQJTXFUGDVEO-UHFFFAOYSA-N > C21H16ClF3N4O3 > 464.825 > 464.08630272 > 3 > 48 > 0.0010418670567845607 > 41.3340061519023 > 1 > 3 > 0 > 1 > 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide > 4.12 > 4.343329760666666 > -5.43 > 1 > 0 > 3 > 0 > 13.997061093666286 > 11.549797587623363 > 3.029916234990676 > 92.35000000000001 > 114.51830000000001 > 6 > 1 > 1.71e-03 g/l > biotin > 0 $$$$