3038517 -OEChem-10061700063D 79 84 0 1 0 0 0 0 0999 V2000 0.6513 1.8567 0.6093 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 5.1384 -0.2267 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 1.3242 -1.1383 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -2.7128 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 0.7627 1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 1.8089 2.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1439 2.2799 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 1.3123 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.0796 -0.2944 N 0 0 2 0 0 0 0 0 0 0 0 0 3.9745 -1.0144 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 1.6022 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1451 2.0504 0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -0.6696 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -0.5017 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.8193 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -1.9834 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.5369 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -1.5273 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 2.7409 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 0.3797 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 0.8113 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -3.3648 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.9842 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 3.2242 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -1.9033 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -3.4780 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 0.8868 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.9984 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -1.6780 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -3.2031 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 4.4141 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 2.4730 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 1.1504 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 1.2621 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 1.3381 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 -3.0586 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -4.0006 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 -2.6114 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 -4.1364 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 4.8618 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 2.9208 -2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -3.8405 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 4.1150 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -3.1638 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -4.1057 -3.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -3.6874 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.8195 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3829 1.8164 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -2.8345 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -2.0943 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 2.9242 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 3.3161 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -3.4866 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -4.2072 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -1.0211 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -2.7602 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -1.7399 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 0.7723 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 0.9404 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5156 -0.7892 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -3.4555 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 1.2118 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 1.3951 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -2.6456 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -4.3446 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3065 -2.3911 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -5.0855 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 5.7916 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 2.3391 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 -4.5673 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 4.4636 -4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -2.8365 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -4.5162 -4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 1.6442 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 -3.7695 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4153 1.9925 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6655 2.3906 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3251 0.7497 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1509 1.9596 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 47 2 0 0 0 0 7 12 1 0 0 0 0 7 48 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 35 1 0 0 0 0 11 47 1 0 0 0 0 11 74 1 0 0 0 0 12 47 1 0 0 0 0 12 76 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 34 2 0 0 0 0 28 59 1 0 0 0 0 29 38 1 0 0 0 0 29 60 1 0 0 0 0 30 39 2 0 0 0 0 30 61 1 0 0 0 0 31 40 1 0 0 0 0 32 41 2 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 36 44 1 0 0 0 0 36 64 1 0 0 0 0 37 45 2 0 0 0 0 37 65 1 0 0 0 0 38 42 2 0 0 0 0 38 66 1 0 0 0 0 39 42 1 0 0 0 0 39 67 1 0 0 0 0 40 43 2 0 0 0 0 40 68 1 0 0 0 0 41 43 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 44 46 2 0 0 0 0 44 72 1 0 0 0 0 45 46 1 0 0 0 0 45 73 1 0 0 0 0 46 75 1 0 0 0 0 48 77 1 0 0 0 0 48 78 1 0 0 0 0 48 79 1 0 0 0 0 M END > DB06494 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCQSBGOFELXYIN-UHFFFAOYSA-N/SDF?record_type=3d > CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1 > InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45) > UCQSBGOFELXYIN-UHFFFAOYSA-N > C36H31F2N5O4S > 667.73 > 667.206481998 > 5 > 79 > 68.82159424567936 > 0 > 2 > 0 > 0 > 1-[4-(5-{[benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl)phenyl]-3-methoxyurea > 5.20 > 6.866007315280386 > -6.37 > 1 > 6 > 1 > 16.28403583264082 > 9.06908533233492 > 7.56606651630432 > 94.22000000000001 > 180.73959999999988 > 10 > 0 > 2.82e-04 g/l > sufugolix > 0 $$$$