25066467 -OEChem-02012014423D 69 73 0 0 0 0 0 0 0999 V2000 -1.0636 -3.1345 1.1602 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 1.7795 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 -1.4493 1.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -0.1100 -2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 1.0935 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 2.1631 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 0.4808 0.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.5549 0.9223 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -4.0034 -0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2306 0.7815 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0712 1.1688 -2.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 4.5701 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 3.1918 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 5.3926 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 5.3541 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 4.7187 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 2.7823 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 1.4102 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -0.1779 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -1.0729 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -0.5705 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -2.3662 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -2.7718 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -1.8565 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 0.6772 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -3.2874 -2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -4.5572 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -0.7847 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -4.8624 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -2.0886 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 0.2960 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -1.2314 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.3120 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 0.0725 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3555 -0.7096 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 -0.5478 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4351 -0.1267 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 0.2003 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3365 0.6025 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0687 0.4019 -2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1240 1.4387 -4.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 6.4174 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 5.4518 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 4.9192 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 6.3792 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 4.8525 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 5.4122 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 5.7707 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 4.2551 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 4.2283 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 3.4057 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -0.4907 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -0.7714 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 0.1072 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -2.1402 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -3.0204 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -1.3919 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6739 -5.2819 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -5.8398 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 1.3332 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -3.3300 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 0.9327 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -1.0112 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 -0.2364 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1955 1.0773 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7953 1.5769 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6379 2.3999 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1723 1.4938 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6126 0.6540 -4.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 40 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 57 1 0 0 0 0 9 23 1 0 0 0 0 9 29 2 0 0 0 0 10 38 2 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 24 2 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 40 1 0 0 0 0 39 65 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > DB13005 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVXNSAVVKYZVOE-UHFFFAOYSA-N/SDF?record_type=3d > CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC(=NN3C3=CC4=CC=CN=C4C=C3)C(C)(C)C)C(F)=C2)=CC=N1 > InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) > WVXNSAVVKYZVOE-UHFFFAOYSA-N > C30H28FN7O3 > 553.5868 > 553.223766002 > 5 > 69 > 0.00637875226525695 > 57.499597255860664 > 0 > 3 > 0 > 0 > 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide > 4.93 > 5.267809305666669 > -5.11 > 1 > 0 > 5 > 0 > 13.99530546717211 > 10.46493771570826 > 4.693879043294999 > 123.06 > 153.78640000000004 > 7 > 0 > 4.31e-03 g/l > [(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate > 0 $$$$