11213558 -OEChem-09051810473D 57 60 0 0 0 0 0 0 0999 V2000 5.9134 -0.8481 -0.1812 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -4.2111 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 -1.3279 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 3.7666 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 1.2772 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 2.4158 -0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.4326 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -1.5528 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.6752 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 2.8370 0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 0.5909 0.2896 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 2.3448 0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -3.5304 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -1.9979 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -3.8985 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 -4.0816 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -3.5590 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -2.1945 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -4.3035 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 -2.3065 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -3.6719 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -0.3496 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 2.7321 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 2.0496 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 3.3055 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 3.2001 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 1.9444 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 2.5197 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.8769 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 1.4008 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 3.6330 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 2.9548 2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 2.0409 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -3.5332 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -4.9860 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -3.4687 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 -3.6903 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 -5.1761 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -3.8182 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -0.4241 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -5.3731 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -4.2463 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -2.3169 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.6073 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.8385 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 3.7336 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 1.7714 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 4.4481 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 3.4592 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 3.9142 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 2.6683 3.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 2.0609 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 3.5385 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 2.8309 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 2.4764 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 1.3712 -4.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 27 1 0 0 0 0 5 34 1 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 22 2 0 0 0 0 11 29 1 0 0 0 0 12 29 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 30 31 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > DB07159 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHHQJBCNYHBUSI-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(NC2=NC=C(F)C(NC3=CC=C4OC(C)(C)C(=O)NC4=N3)=N2)=CC(OC)=C1OC > InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) > NHHQJBCNYHBUSI-UHFFFAOYSA-N > C22H23FN6O5 > 470.4536 > 470.171396081 > 10 > 57 > 45.81195713022518 > 1 > 3 > 0 > 1 > 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one > 3.84 > 3.626659583666667 > -4.21 > 1 > 4 > 0 > 11.937420715470052 > 10.89745639445785 > 2.7733655364397523 > 128.75 > 122.00460000000001 > 7 > 1 > 2.91e-02 g/l > 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one > 0 $$$$