10348973 -OEChem-12212001073D 71 75 0 0 0 0 0 0 0999 V2000 -0.6097 1.2727 0.9953 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 4.9239 1.4249 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2869 -0.7276 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -2.5702 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 1.0878 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 -3.3407 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5858 -0.5500 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1976 -0.4789 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.2536 1.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 -0.7626 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -2.9853 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 -0.7362 -0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0455 -0.1778 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -1.3827 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2416 -0.3047 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -0.7126 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -1.1265 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 0.5655 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -0.1403 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -2.4597 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.4616 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 2.6228 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 0.5702 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.1491 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 3.5822 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 -1.4569 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.0423 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -0.3499 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -3.5626 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -3.9835 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 4.7009 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 3.3589 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 0.0330 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -0.3594 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 -0.1678 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -2.8337 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 5.5961 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 4.2543 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 5.3728 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -3.4918 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -2.7292 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9186 -0.3632 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 -2.4952 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4916 -0.3917 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -2.3085 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -3.2012 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 2.7787 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 2.7910 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 0.1891 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -0.4907 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -2.8158 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.9248 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -4.4027 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -3.5428 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -4.3563 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -4.8381 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 0.1806 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 -0.5192 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -3.4385 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 6.4669 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 4.0800 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 6.0699 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -4.5709 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 -0.0328 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5592 -0.1524 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9497 -3.1295 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3065 -1.8116 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 -1.9405 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6320 -1.1804 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6435 0.5928 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2333 -0.5269 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 6 41 1 0 0 0 0 6 43 1 0 0 0 0 7 42 2 0 0 0 0 8 15 1 0 0 0 0 8 44 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 26 1 0 0 0 0 11 20 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 26 2 0 0 0 0 13 35 1 0 0 0 0 13 42 1 0 0 0 0 13 64 1 0 0 0 0 14 41 2 0 0 0 0 15 42 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 36 1 0 0 0 0 27 33 1 0 0 0 0 27 49 1 0 0 0 0 28 34 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 36 40 2 0 0 0 0 36 59 1 0 0 0 0 37 39 2 0 0 0 0 37 60 1 0 0 0 0 38 39 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 41 1 0 0 0 0 40 63 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 M END > DB11853 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOMXMOCNKJTRQP-UHFFFAOYSA-N/SDF?record_type=3d > CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1 > InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40) > AOMXMOCNKJTRQP-UHFFFAOYSA-N > C29H27F2N7O5S > 623.64 > 623.176244497 > 8 > 71 > 1.0817060785079038 > 62.4381788867902 > 1 > 2 > 0 > 0 > 1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea > 3.16 > 3.9360994310652258 > -5.50 > 1 > 1 > 5 > 1 > 18.35998751709252 > 9.073927217217653 > 7.690019374194183 > 129.23 > 160.92359999999996 > 9 > 0 > 1.98e-03 g/l > relugolix > 0 $$$$