11226090 -OEChem-10061700073D 61 63 0 1 0 0 0 0 0999 V2000 -4.7890 -3.9205 -3.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -3.5373 1.4447 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 -2.3902 2.9905 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -3.7349 1.7246 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 1.3453 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 2.8332 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 2.3871 -0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 0.1235 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -0.3747 4.9466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 1.3336 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5304 2.3338 0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9584 -0.0344 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 1.2013 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 3.7420 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -1.0101 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 2.6535 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 2.6376 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 0.6919 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 1.5896 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 2.9341 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 3.6455 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.8774 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -1.0429 -2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 0.5706 2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 1.4685 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 0.9590 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -2.7774 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -1.9430 -3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -2.8102 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 0.3191 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.0491 3.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -0.4499 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -1.4862 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -1.7186 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -0.8930 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -2.8175 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 1.7422 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 1.9852 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -0.4927 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 0.0937 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 2.2720 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 3.7538 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 4.4231 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 4.1549 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 0.3872 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 1.9879 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 2.7685 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 2.3039 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 3.9732 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 3.6988 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 4.6502 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 3.3443 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 -1.8817 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.3703 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 1.7707 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 0.8706 2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -3.4502 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -1.9569 -4.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -0.2548 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -2.1015 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.0254 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 30 2 0 0 0 0 8 35 1 0 0 0 0 9 31 3 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 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 24 2 0 0 0 0 18 45 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB06624 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QLYKJCMUNUWAGO-GAJHUEQPSA-N/SDF?record_type=3d > C[C@H](NC(=O)C(C)(C)OC1=CC=C(C=N1)C(F)(F)F)[C@@H](CC1=CC=C(Cl)C=C1)C1=CC=CC(=C1)C#N > InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 > QLYKJCMUNUWAGO-GAJHUEQPSA-N > C27H25ClF3N3O2 > 515.96 > 515.1587392 > 4 > 61 > 50.12773092972128 > 0 > 1 > 0 > 0 > N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide > 6.03 > 6.799650699333333 > -5.94 > 1 > 3 > 0 > 13.737823075080552 > 1.588653107928197 > 75.01 > 132.1426 > 9 > 0 > 5.96e-04 g/l > N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide > 0 $$$$