118599727 -OEChem-05201911283D 47 50 0 1 0 0 0 0 0999 V2000 6.9419 0.6260 -0.8150 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -1.3844 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 2.7537 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 1.1926 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -2.9024 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -0.2423 -1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.5916 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -3.8096 -0.8588 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 0.3543 -1.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -0.6822 0.7296 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9327 -1.1315 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.7529 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.6467 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.3503 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 1.6645 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 1.5197 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 1.6333 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.8621 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -0.3624 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 0.9891 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 1.6281 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.6319 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 0.8520 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 1.9221 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 1.2497 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 1.7947 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 0.2840 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 0.1286 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -4.9826 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -0.5000 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -0.3766 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -2.0548 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -2.1907 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -1.3025 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 2.4166 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -1.1435 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 0.6877 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 2.4009 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 2.3424 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -3.6976 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 2.1219 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 0.1729 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7081 0.6060 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 -0.7077 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -4.8834 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -5.1121 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -5.8469 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 8 40 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 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 12 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > DB15418 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MBKYLPOPYYLTNW-ZDUSSCGKSA-N/SDF?record_type=3d > CNC(=O)C[C@H]1COC2=C(C=CC(F)=C2)N1C(=O)C1=CC2=C(OCC(=O)N2)C=C1 > InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1 > MBKYLPOPYYLTNW-ZDUSSCGKSA-N > C20H18FN3O5 > 399.378 > 399.123048855 > 5 > 47 > 38.12498008481941 > 1 > 2 > 0 > 1 > 2-[(3S)-7-fluoro-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-methylacetamide > 1.26 > 0.7155671086666666 > -2.92 > 0 > 4 > 0 > 14.75659142142547 > 11.463280138800256 > -2.0046821021453725 > 96.97 > 101.3582 > 3 > 1 > 4.79e-01 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 $$$$