24825740 -OEChem-10051722433D 56 59 0 1 0 0 0 0 0999 V2000 -1.4371 4.3825 0.3025 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 3.6401 2.2847 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 4.8227 2.0079 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 -2.3288 1.9397 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -0.0812 -1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -3.7641 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 1.9747 2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 2.2755 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 0.4974 -0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 1.6442 -1.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.1040 -0.6465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4259 1.1130 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2235 -1.4228 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 1.4297 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 0.0025 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -1.9925 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.1488 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 1.1572 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.0685 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 1.0907 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.9966 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -0.9443 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -3.2075 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 2.6018 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -3.2837 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 2.0426 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 -3.8530 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -0.2167 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 3.8563 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -0.9876 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -0.1591 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 -1.7014 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 -0.8727 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7080 -1.6440 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 -3.0510 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -0.0355 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 0.9255 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 1.6796 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 2.2958 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 0.5913 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.8390 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 -1.4473 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 -1.6429 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.8654 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -1.8528 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -1.7835 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -3.7863 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 2.9620 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 -4.7997 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.9765 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 0.4236 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -2.2808 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0839 -0.8303 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -2.9673 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -2.0772 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 -3.6375 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 23 1 0 0 0 0 6 35 1 0 0 0 0 7 24 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > DB12280 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCNQMDSJHADDFT-WNSKOXEYSA-N/SDF?record_type=3d > COC1=CC(=CC=C1)[C@@H](OC1=CC=C2N(N=CC2=C1)C1=CC=C(F)C=C1)[C@H](C)NC(=O)C(F)(F)F > InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1 > FCNQMDSJHADDFT-WNSKOXEYSA-N > C25H21F4N3O3 > 487.455 > 487.1519042 > 4 > 56 > 46.01979410781027 > 1 > 1 > 0 > 0 > 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide > 5.06 > 5.260308252333335 > -5.77 > 1 > 4 > 0 > 7.37163220798971 > 1.3704874145065549 > 65.38 > 120.99560000000001 > 8 > 0 > 8.20e-04 g/l > 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide > 0 $$$$