70136619 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 17 16 9 9 9 8 8 8 8 8 8 8 8 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 1 1 1 1 1 12 -1 18 1 1 2 2 3 4 5 6 6 7 7 8 9 9 10 11 12 13 14 14 15 16 16 16 17 17 17 18 19 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 27 27 27 28 28 29 30 31 31 31 32 32 33 35 35 36 36 36 37 37 37 38 38 38 39 40 40 41 42 45 45 45 46 46 46 39 23 24 44 44 44 28 35 31 34 26 43 45 34 43 18 18 15 23 24 24 25 26 26 37 59 29 20 21 22 23 47 48 49 50 51 52 53 54 55 56 57 58 29 30 34 30 32 33 60 38 43 61 33 62 63 39 40 41 42 44 67 68 69 64 65 66 41 42 70 71 72 46 73 74 75 76 77 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 31 7 38 43 61 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 16.0211 4.6582 14.2891 15.2891 13.2891 14.2891 13.4231 2.3629 14.2891 11.691 15.1551 9.959 10.825 5.1582 4.1582 2.8981 1.2039 10.825 6.4182 7.3693 6.7273 6.1092 5.4672 3.8492 2.6902 2.155 12.557 13.4231 11.691 13.4231 13.4231 12.557 11.691 12.557 14.2891 14.2891 0.4608 12.557 15.1551 13.4231 15.1551 13.4231 14.2891 14.2891 15.1551 15.1551 7.5609 7.959 7.1777 6.1376 6.9188 7.3169 6.6989 5.9176 5.5196 3.2966 2.5613 2.0837 1.075 13.96 13.96 12.557 11.1541 12.867 12.0201 12.247 0.0459 0 0.8756 12.8861 15.692 12.8861 15.3672 15.7657 15.7751 15.1551 14.5351 4 6.8701 0 1 1 5 8.5 4.9441 11 8.5 9.5 6.5 8 5.3313 5.3313 6.5913 6.2312 7 6.5913 6.9004 5.6403 7.5424 6.2823 6.2823 7.5695 5.9222 7 5.5 6.5 6.5 9.5 5 5.5 8 4 2 5.5621 10 3.5 3.5 2.5 2.5 10 1 11.5 12.5 6.3107 7.092 7.49 5.4487 5.0506 5.8319 7.734 8.132 7.3508 7.6984 8.1759 7.4406 6.8377 6.81 9.19 4.38 5.19 10.5369 10.31 9.4631 6.0228 5.1472 5.1014 3.81 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 2 2 14 14 15 27 27 28 28 29 31 32 35 35 36 36 39 40 23 24 15 23 24 29 30 30 32 33 38 33 39 40 41 42 41 42 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBD8044000000000000000000000000016000000030600000000000000001D000001F061C0000000E1EA1DA3633DE83D04408AF0224F27B029208826427583D88816E6FCA8D263BA5B79F8239A0EECB110AE9C7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethyl-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-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;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-(5-<I>tert</I>-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(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-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(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-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethyl-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-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethyl-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.C9H16N4OS/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;1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h4-10H,3H2,1-2H3;1-5H3,(H,10,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BJIHUWKUBQVMBB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 689.1533963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31ClF3N5O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 690.1 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-].CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC 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-].CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 689.1533963 46 1 0 1 0 0 0 0 2 -1