66552204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 17 17 16 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 6 7 8 9 10 10 11 11 14 14 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 30 30 31 32 33 34 34 35 35 37 37 37 38 38 40 40 41 42 42 42 44 47 47 47 48 49 50 51 51 51 52 52 52 53 53 53 28 36 12 13 21 33 31 39 39 39 44 44 29 44 32 42 45 47 43 45 48 52 49 53 20 29 37 26 43 60 33 41 43 46 66 46 48 46 49 27 28 30 31 29 32 54 35 36 34 38 39 36 55 56 57 58 40 59 41 61 62 45 63 64 65 51 67 68 50 50 69 70 71 72 73 74 75 76 77 78 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 0.669 2.429 3.1778 0.697 0 0.8112 1.1585 1.1602 2.7425 1.3412 4.1611 4.1174 2.238 6.7592 5.1473 5.8931 7.5002 8.1017 2.929 3.238 3.5198 3.7017 4.8465 6.1733 6.4741 2.429 2.429 1.62 1.929 3.295 1.563 3.295 2.8356 1.9696 1.563 2.429 3.5168 1.9696 0.9848 2.8356 3.7017 5.0271 4.5045 1.748 5.8931 5.8313 7.6252 7.1582 7.4589 7.8009 8.4912 8.485 9.0865 3.832 1.0261 4.0184 3.8812 3.0152 1.4327 3.1212 2.8356 4.2386 5.4256 4.6286 1.1314 4.448 7.2266 8.0237 8.4115 8.8012 9.0281 8.1812 8.3773 9.0956 8.5926 8.9788 9.6971 9.1942 4.2788 0 15.1344 3 16.2268 17.3852 15.4156 8.0704 7.3659 6.3479 1 15.4764 14.7923 1.5 14.7871 0 10.8546 14.2661 5.5388 4.5878 14.1947 16.5741 13.0813 11.968 13.6737 4 3 4.5878 5.5388 2.5 2.5 1.5 16.0741 16.5741 1.5 1 6.3479 17.5741 16.4004 18.0741 17.5741 1.5 14.021 7.2614 1 12.9077 1 11.7943 13.5001 12.5604 1.5 10.681 14.0925 2.81 1.19 5.9834 6.8494 6.7123 17.8841 13.7197 18.6941 17.8841 1.975 1.975 7.1966 12.6064 0.5251 0.5251 12.4527 0.9631 1.81 2.0369 10.0704 10.5733 11.2916 13.4819 13.9848 14.7031 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 22 22 24 24 25 25 26 27 27 28 30 31 32 33 34 35 38 40 48 49 20 29 26 33 41 46 48 46 49 28 30 31 29 32 35 36 34 38 36 40 41 50 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBDC04600000000000000000000000001600000003C588000000000000001FC00001F06184000000C0EE1DE3E3F9F96C81402AA0334F77C72DADC3931A7E019D8307E6F988D2FE3C5FBDFC6BC28EFC91FCAE827B0C0B00E04000100000008000800020000001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyrazolyl]-4-fluorophenoxy]acetic acid ethyl ester;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonyl-urea;ethyl 2-[5-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyrazol-3-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-pyrazol-3-yl]-4-fluoro-phenoxy]acetic acid ethyl ester;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridyl]sulfonyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13Cl2F3N2O4.C13H12F3N5O5S/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h4-5,15H,3,6H2,1-2H3;3-6H,1-2H3,(H2,18,19,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJLKJLTZECSMIZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 819.0715709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H25Cl2F6N7O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl.COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 819.0715709 53 0 0 0 0 0 0 0 2 -1