56846693 -OEChem-05201910463D 59 62 0 0 0 0 0 0 0999 V2000 -7.5744 -1.5562 1.9713 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0505 -2.5019 0.6856 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 -3.0529 0.5178 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -1.2966 -0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.4568 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -2.0108 -2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 -3.2249 0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.4903 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 -0.6378 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.6612 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.8017 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 -0.4227 2.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 1.2142 1.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5793 -0.9300 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 -0.4002 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7909 -2.0141 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9705 -1.5977 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7212 0.1306 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 0.8499 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 0.6428 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 1.5366 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 -0.2004 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 -0.8043 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 3.1230 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 0.8078 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -0.6074 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 -1.6225 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -2.2279 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.8175 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 2.4454 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 2.1245 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 4.4426 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 3.7651 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 4.7636 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 0.5656 2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1456 -1.3362 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -4.5598 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9944 -1.9870 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7174 -0.3244 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6876 0.9143 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5944 0.6159 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8906 -0.8722 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2971 -2.4304 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2102 1.7719 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 2.5888 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 3.5819 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -0.1012 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 -2.3028 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 1.0835 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 5.2309 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 4.0223 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 5.7909 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.8684 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -1.5071 -3.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -0.2712 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 -1.7726 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -5.2373 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -4.6819 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -4.8170 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 28 1 0 0 0 0 7 37 1 0 0 0 0 8 21 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 35 2 0 0 0 0 13 25 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 38 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 29 2 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M END > DB15068 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DKNUPRMJNUQNHR-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C2C(OC3=CC=CC(NC(=O)NC4=NOC(=C4)C(C)(C)C(F)(F)F)=C3)=NC=NC2=C1 > InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) > DKNUPRMJNUQNHR-UHFFFAOYSA-N > C24H22F3N5O5 > 517.465 > 517.157303317 > 6 > 59 > 47.54513749407529 > 0 > 2 > 0 > 0 > 1-{3-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea > 4.16 > 5.138361481333334 > -4.12 > 1 > 4 > 0 > 17.681227336871018 > 8.260121842048354 > 2.9037719728015907 > 120.63 > 129.50740000000005 > 8 > 0 > 3.93e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$