16656889 -OEChem-10262210343D 50 53 0 0 0 0 0 0 0999 V2000 -6.5181 1.7649 0.9519 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -3.2924 -0.2018 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -0.5523 2.0491 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 -0.1205 2.3489 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.2442 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 0.0103 -1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.9058 -1.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -1.1873 2.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 2.6683 -1.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9074 1.6363 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 1.7649 -2.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -0.6224 0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -0.1540 2.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 0.5755 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -1.2137 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 0.4812 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -0.0054 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -0.7081 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -0.4385 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -1.0049 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 1.2514 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -2.5436 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6308 1.0782 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -2.3406 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -3.1100 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.8025 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 1.0463 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 1.9704 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 1.5644 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 0.3387 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.1894 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 0.5577 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 1.4831 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -2.8245 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.0846 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -0.1854 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 0.6054 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 1.1501 3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -4.1512 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.7108 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 0.5477 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 2.9090 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8340 1.6535 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -3.3160 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -1.7796 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -3.3384 -3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 1.8518 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.1453 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 1.0422 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 2.6543 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 3 30 1 0 0 0 0 4 32 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 17 2 0 0 0 0 7 24 1 0 0 0 0 7 34 1 0 0 0 0 8 18 2 0 0 0 0 9 28 1 0 0 0 0 9 35 1 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 29 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 42 1 0 0 0 0 32 33 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 34 46 1 0 0 0 0 35 48 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 M END > DB17083 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMAAMIIYNNPHAB-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(COC2=C(OC)C=C(F)C(=C2)N2C(=O)NC3=CSC(C(O)=O)=C3C2=O)C(F)=C(F)C=C1 > InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30) > BMAAMIIYNNPHAB-UHFFFAOYSA-N > C22H15F3N2O7S > 508.42 > 508.055206494 > 7 > 50 > -0.00035961748832937575 > 45.3944951096522 > 1 > 2 > 0 > 0 > 3-{5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,4-d]pyrimidine-5-carboxylic acid > 3.20 > 3.878611502333333 > -5.41 > 1 > -1 > 4 > -1 > 10.184358904923734 > 3.1459538554565407 > -3.460608173201295 > 114.4 > 117.24789999999997 > 6 > 0 > 1.98e-03 g/l > linzagolix > 0 $$$$