445332 -OEChem-10051721023D 43 45 0 1 0 0 0 0 0999 V2000 7.8551 -1.9710 0.4141 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.7105 1.6864 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 1.3920 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 2.1937 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 -0.4831 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 1.5800 -0.8532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.2433 -0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 0.4042 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 2.4669 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3106 2.6811 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6113 2.9115 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 1.0747 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 0.5907 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 0.2556 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.4044 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -0.7127 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 -1.0477 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -1.5319 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -1.2393 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 -2.7432 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -0.2760 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 -3.0559 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.4487 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 -1.9672 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 -0.1302 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.3015 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 3.2252 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 3.5803 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 3.9365 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.2177 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 0.8970 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.6837 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -2.5457 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 2.3256 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -0.2973 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3576 -3.2384 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -3.1433 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 -2.5436 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 -4.1323 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1416 -2.7300 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -1.9624 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 -2.8900 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 0.4374 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 M END > DB07451 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VRAJWAGCJIXJHQ-YPMHNXCESA-N/SDF?record_type=3d > [H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1 > InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1 > VRAJWAGCJIXJHQ-YPMHNXCESA-N > C18H17BrFN3O3 > 422.248 > 421.043732277 > 4 > 43 > -0.1037434712063634 > 37.00473626531468 > 1 > 3 > 0 > 1 > 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea > 2.86 > 3.9582857596666665 > -4.16 > 0 > 0 > 3 > 0 > 11.817239829485414 > 7.935917668092167 > 2.127238479755332 > 91.32 > 99.27859999999998 > 5 > 1 > 2.94e-02 g/l > biotin > 0 $$$$