68108988 -OEChem-09212318283D 61 64 0 1 0 0 0 0 0999 V2000 -6.5532 -0.1609 1.0168 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -2.2226 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -3.4994 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 1.3901 0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8449 -0.6820 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 -0.0782 2.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 2.9087 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 -0.9702 0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 1.1544 -0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -1.0065 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 0.5621 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 1.7621 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 0.4217 -1.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4834 1.8020 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -3.2550 0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7672 -3.9679 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 -5.1259 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -1.7789 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -4.4915 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.8313 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 -1.3285 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 0.5162 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.0308 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 0.9878 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.4661 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 0.2030 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 1.7222 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 1.2724 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 1.3365 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 0.0373 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 3.2582 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 1.0374 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 1.8581 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3242 2.9745 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 3.6973 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -3.7273 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -3.3319 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -4.2758 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -5.9132 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -5.5630 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -5.2150 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -3.9838 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 2.0479 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 2.1512 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.7332 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 -0.6448 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 -0.2162 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 3.7716 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 3.6143 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8507 3.5640 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 1.3754 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 -0.0544 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5002 1.2780 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 0.8968 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3226 2.6440 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 3.6424 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0906 -1.6301 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1605 -0.9046 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 4.0455 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7723 3.0380 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0487 4.5671 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 27 1 0 0 0 0 5 57 1 0 0 0 0 6 58 1 0 0 0 0 7 33 2 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 44 1 0 0 0 0 10 20 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 11 33 1 0 0 0 0 11 47 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 13 30 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB18409 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COTQDURISRILOR-CQSZACIVSA-N/SDF?record_type=3d > [H][C@@]1(CCCO1)C1=C2NC(NC(=O)NCC)=NC2=CC(=C1F)C1=CN=C(N=C1)C(C)(C)OP(O)(O)=O > InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/m1/s1 > COTQDURISRILOR-CQSZACIVSA-N > C21H26FN6O6P > 508.447 > 508.163547742 > 8 > 61 > 1.3590912457006088 > 50.68221830015142 > 1 > 5 > 0 > 0 > {[2-(5-{2-[(ethylcarbamoyl)amino]-6-fluoro-7-[(2R)-oxolan-2-yl]-1H-1,3-benzodiazol-5-yl}pyrimidin-2-yl)propan-2-yl]oxy}phosphonic acid > 0.9291470073211124 > 1 > -2 > 4 > -2 > 6.423018777345594 > 1.3808519529276826 > 2.402808894831226 > 171.57999999999998 > 124.82869999999998 > 7 > 0 > [2-(5-{2-[(ethylcarbamoyl)amino]-6-fluoro-7-[(2R)-oxolan-2-yl]-1H-1,3-benzodiazol-5-yl}pyrimidin-2-yl)propan-2-yl]oxyphosphonic acid > 0 $$$$