10152654 -OEChem-10051723563D 63 65 0 1 0 0 0 0 0999 V2000 -7.7073 -1.2813 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -1.5301 -2.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 4.7162 0.2367 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 3.6052 2.0451 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 4.2796 0.7222 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 -0.4351 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4995 -0.4684 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 -1.4696 -1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -1.8658 0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 1.4941 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -2.2687 3.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -2.9428 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -4.3401 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -3.9363 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 0.2924 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8200 -0.6794 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 -2.5701 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.5922 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.6266 -2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 2.4699 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7204 -0.2757 -4.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.3176 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 1.9156 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 3.7762 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 1.7757 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.5644 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 0.9057 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.2662 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 1.0547 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 0.3762 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -0.3472 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 0.5902 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -0.6430 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 -0.8568 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 0.0804 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 -2.9003 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 -4.5083 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -5.0241 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -4.3496 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -3.8357 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -1.9962 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -0.1844 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.2844 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 1.0902 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 1.9089 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 2.7786 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.1758 -4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 0.4273 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.1736 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -1.7425 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.6338 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -2.1625 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 2.0657 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 1.6449 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 1.1980 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 0.7543 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.5661 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.1719 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 -1.4286 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 0.2584 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -2.8018 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -3.5008 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5301 -3.3567 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 33 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 45 1 0 0 0 0 11 17 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > DB06670 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWIVDMJALNEADT-SFTDATJTSA-N/SDF?record_type=3d > CC(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N > InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 > FWIVDMJALNEADT-SFTDATJTSA-N > C25H27F4N3O3S > 525.56 > 525.170925567 > 5 > 63 > 50.35050526621892 > 1 > 2 > 0 > 0 > (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide > 4.04 > 3.3284099596666668 > -4.90 > 1 > 3 > 0 > 19.698777809240557 > 11.115386876562967 > 3.2458245192337905 > 99.06 > 126.95240000000001 > 10 > 0 > 6.66e-03 g/l > odanacatib > 0 $$$$