46937071 -OEChem-10051721023D 45 46 0 1 0 0 0 0 0999 V2000 -2.2755 2.6776 0.1407 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 2.9945 -1.0292 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 2.9314 1.1357 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -3.8567 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -1.6029 0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 -0.9983 -1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3566 1.8430 -1.2100 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5240 3.2156 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -2.1848 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 2.1233 -0.3301 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.1870 1.8075 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 -2.9020 0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3483 -1.7184 -0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1155 -2.4610 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -3.6404 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 -1.3580 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 0.0272 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -1.9126 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -0.6872 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 0.8579 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 -1.0819 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 0.3033 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.9772 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 0.5338 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 2.3378 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -0.0459 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 1.4651 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 1.1752 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 1.1340 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -1.0325 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -1.9841 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -3.3465 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -4.4626 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -2.9730 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -4.1034 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -3.1818 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -4.2231 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -1.5886 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.4790 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -2.9904 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -1.5305 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -1.9264 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.7645 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 -0.3078 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 2.4060 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 28 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > DB07421 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/INVUBEGZQHQAMY-SJORKVTESA-N/SDF?record_type=3d > [H][C@](O)(NC1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@](C)(O)COC1=CC=C(C=C1)[N+]([O-])=O > InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1 > INVUBEGZQHQAMY-SJORKVTESA-N > C18H16F3N3O5 > 411.3319 > 411.104205252 > 7 > 45 > -3.432197701732763e-05 > 36.95866638195998 > 1 > 3 > 0 > 1 > 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile > 2.99 > 3.050020194333333 > -4.58 > 0 > 0 > 2 > 0 > 12.228134645455299 > 11.56616342083087 > -2.0300811367528357 > 128.65 > 96.45040000000002 > 8 > 1 > 1.07e-02 g/l > biotin > 0 $$$$