447950 -OEChem-03271814003D 39 42 0 1 0 0 0 0 0999 V2000 -6.0822 -0.0095 -2.4504 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -1.1891 -1.4625 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 1.6178 1.3293 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 1.4632 2.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 2.0202 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 3.5743 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -2.9647 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -0.7140 1.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 3.0702 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 0.8697 0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6337 1.4278 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -0.3490 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 0.5779 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 2.0295 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -1.6372 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 2.8176 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -1.8372 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -0.2206 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.9083 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -2.7650 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -1.3416 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -0.6871 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -2.6147 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 0.5836 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.7589 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 0.7861 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -1.5566 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -0.2842 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 1.5008 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 0.8501 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 3.9525 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 0.7602 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -0.2273 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.9211 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -3.7714 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -3.4893 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -2.7580 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 1.7840 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 -2.4016 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 37 1 0 0 0 0 26 28 2 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 M END > DB07450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMHZAHGTGIZZCT-LJQANCHMSA-N/SDF?record_type=3d > [H]N1C(=O)C[C@@]2(C1=O)C(=O)N(CC1=C(F)C=C(Br)C=C1)C(=O)C1=C2C=C(F)C=C1 > InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1 > BMHZAHGTGIZZCT-LJQANCHMSA-N > C19H11BrF2N2O4 > 449.202 > 447.987025907 > 4 > 39 > 36.58121148234144 > 1 > 1 > 0 > 1 > (4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone > 2.42 > 2.4959255863333327 > -4.57 > 0 > 4 > 0 > 19.80616433491214 > 9.32734032575613 > -6.171055006990612 > 83.55 > 96.7346 > 2 > 1 > 1.20e-02 g/l > (4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone > 0 $$$$