3563 -OEChem-10051719363D 37 40 0 1 0 0 0 0 0999 V2000 -4.7948 1.6914 -0.4798 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 2.6045 -0.2844 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 0.5747 -2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -3.0043 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.5044 -1.2705 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1794 -1.6353 1.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -0.1625 -0.8916 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4057 -1.6580 -2.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -0.1879 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.2532 -3.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -2.6463 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.6807 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -0.8009 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -2.4294 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 0.5375 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 2.0262 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.0837 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -0.5853 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 0.6981 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 0.1543 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 2.7837 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 0.8413 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 2.1913 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -1.9509 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -2.3787 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -0.0092 -3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 -0.0561 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -3.5422 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -2.8736 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 1.0182 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -1.7119 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 -0.9510 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -1.0275 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 0.2861 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 3.8349 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 0.3824 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 2.7816 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB01476 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XDKCGKQHVBOOHC-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=CC=C1C12OCCN1CC(=O)NC1=C2C=C(Br)C=C1 > InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22) > XDKCGKQHVBOOHC-UHFFFAOYSA-N > C17H14BrFN2O2 > 377.208 > 376.022268554 > 3 > 37 > 1.957186350244273e-05 > 32.982720988080345 > 1 > 1 > 0 > 1 > 13-bromo-2-(2-fluorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one > 2.98 > 3.831294240666666 > -4.09 > 0 > 0 > 4 > 0 > 12.679915998802995 > 2.335698934423018 > 41.57 > 89.27610000000001 > 1 > 1 > 3.08e-02 g/l > biotin > 0 $$$$