25181472 -OEChem-01051815263D 70 74 0 0 0 0 0 0 0999 V2000 -3.2619 1.4469 -0.8813 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -1.8623 2.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 3.2016 -2.0293 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9513 0.1299 0.2694 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 2.3480 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9345 -3.9288 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.3571 -1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9348 -1.8221 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -0.1584 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 3.6981 2.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -0.6957 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -2.1271 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 1.6436 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 2.4291 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3470 -1.0875 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 -0.3330 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 0.9960 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.8981 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 2.4382 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 2.7789 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 0.8579 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0557 1.5413 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1290 -2.5346 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8631 -0.7945 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 3.5945 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7642 -3.2621 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 4.0129 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 1.5923 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 0.0664 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 2.0399 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 0.3816 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 1.2770 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -0.3812 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 -2.8698 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -2.0685 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -2.0259 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2256 -1.8688 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8767 -1.5255 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -1.5291 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4044 -1.1261 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 -0.7828 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5661 -4.6482 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8194 -0.5832 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0778 -0.3766 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1078 -1.7818 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 2.6843 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1820 1.2635 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2540 -2.4879 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 2.4741 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8950 -3.2602 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8658 -1.8400 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 -1.7183 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 3.9135 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0353 -2.5488 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0637 -3.9968 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 4.6533 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 0.0073 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 1.6388 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -1.3448 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -3.4430 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2659 -3.6244 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -0.4398 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9121 -2.2851 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 -1.6728 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 -2.7177 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9991 -0.9700 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3787 -0.3594 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4572 -5.1358 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8732 -3.9681 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8961 -5.4179 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 39 2 0 0 0 0 3 30 1 0 0 0 0 4 43 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 42 1 0 0 0 0 7 36 2 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 17 2 0 0 0 0 9 24 1 0 0 0 0 10 18 2 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 39 1 0 0 0 0 11 62 1 0 0 0 0 12 36 1 0 0 0 0 12 39 1 0 0 0 0 12 65 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 37 40 1 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 38 64 1 0 0 0 0 40 43 2 0 0 0 0 40 66 1 0 0 0 0 41 43 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > DB06302 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YRCHYHRCBXNYNU-UHFFFAOYSA-N/SDF?record_type=3d > COCCNCC1=CC=C(N=C1)C1=CC2=NC=CC(OC3=CC=C(NC(=S)NC(=O)CC4=CC=C(F)C=C4)C=C3F)=C2S1 > InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42) > YRCHYHRCBXNYNU-UHFFFAOYSA-N > C31H27F2N5O3S2 > 619.71 > 619.152338423 > 5 > 70 > 63.76901502281798 > 0 > 3 > 0 > 0 > 3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea > 5.42 > 5.459525606390156 > -6.88 > 1 > 5 > 1 > 13.85402394705303 > 9.271344692517452 > 8.276828470669374 > 97.4 > 166.0441 > 11 > 0 > 8.10e-05 g/l > 3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea > 0 $$$$