70137958 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 79 80 81 82 83 84 85 86 17 17 16 9 9 9 8 8 8 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 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 1 1 15 -1 23 1 1 2 3 3 3 3 4 5 6 9 9 10 10 11 12 12 13 14 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 27 29 29 30 30 31 31 32 34 34 34 35 35 36 37 38 38 38 39 39 40 42 42 43 43 43 44 45 45 46 46 46 47 48 52 52 52 53 54 55 56 56 56 57 57 57 58 58 58 28 44 7 8 21 26 51 51 51 35 42 38 41 33 50 52 41 50 23 23 53 57 54 58 26 27 29 27 28 33 63 33 49 68 36 49 53 49 54 28 30 31 59 32 60 32 61 62 36 37 41 37 39 40 64 46 50 65 40 66 67 44 45 47 48 51 47 48 72 69 70 71 73 74 56 75 76 55 55 77 78 79 80 81 82 83 84 85 86 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 38 10 46 50 65 3 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 79 80 81 82 83 84 85 86 12.8602 6.0622 11.5873 4.3301 5.3301 3.3301 12.5378 10.6367 4.3301 3.4641 13.5443 4.3301 1.732 5.1962 0 0.866 16.4798 15.7654 10.3304 11.2766 11.8979 13.1871 0.866 14.8335 14.4763 11.2766 10.3304 11.8602 9.4644 9.4644 8.5983 8.5983 12.8764 2.5981 3.4641 1.732 3.4641 3.4641 2.5981 1.732 2.5981 4.3301 4.3301 5.1962 3.4641 2.5981 5.1962 3.4641 14.1656 4.3301 4.3301 5.1962 15.812 15.4548 16.1226 5.1962 17.4583 16.7439 9.4644 9.4644 8.0614 8.0614 11.4839 4.001 2.9272 2.5981 1.1951 12.773 2.9081 2.0611 2.2881 2.9272 5.7331 2.9272 5.4082 5.8067 16.7293 5.8162 5.1962 4.5762 17.5862 18.065 17.3305 16.8718 17.3506 16.6161 3.8756 4 5.6308 0 1 1 5.3202 5.9415 5 8.5 6.0432 11 8.5 9.5 6.5 8 6.6619 10.0515 4.3756 3.0708 6.5813 7.7381 7 7.2 8.8948 4.6803 3.3756 3.8756 4.8756 2.8756 4.3756 3.3756 6.7876 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 3.5 3.5 10 2.5 2.5 7.9443 10 1 11.5 7.4062 9.101 8.3567 12.5 6.8681 10.2578 5.4956 2.2556 4.6856 3.0656 7.0428 6.81 9.19 4.38 5.19 8.1995 10.5369 10.31 9.4631 3.81 2.19 2.19 10.9174 11.6077 8.4846 12.5 13.12 12.5 6.2614 6.996 7.4748 9.6511 10.3856 10.8644 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 19 19 19 20 20 24 24 25 25 26 27 29 30 31 34 34 35 35 36 38 39 42 42 43 43 44 45 53 54 26 27 29 27 28 49 53 49 54 28 30 31 32 32 36 37 37 39 40 46 40 44 45 47 48 47 48 55 55 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 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 00000371E07FBD804600000000000000000000000001600000003C788100000000005801FC00001F06144000000C1EE1DB363FFF9FDC5C02A90236F77F72CAD83D3537E029D8257E7FDA8D6FFBC5FFDFD63DA8EFC11FCAE9E7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-chloro-3-imidazo[1,2-a]pyridinyl)sulfonyl]-3-(4,6-dimethoxy-2-pyrimidinyl)urea;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloranylimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15ClF3NO7.C14H13ClN6O5S/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h4-10H,3H2,1-2H3;3-7H,1-2H3,(H2,17,18,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVHUOJBXYFTXDG-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 873.0845804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H28Cl2F3N7O12S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 253 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 873.0845804 58 1 0 1 0 0 0 0 2 -1