9566279 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 17 17 8 8 8 8 8 8 7 7 7 7 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 7 -1 12 1 1 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 19 21 22 22 23 24 24 26 26 27 28 17 21 9 16 10 20 24 27 20 12 12 13 25 25 37 38 27 14 15 16 20 17 18 19 21 22 29 30 31 32 23 23 33 34 25 26 28 35 28 36 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 10 -1 4 25 24 11 2 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 2 2 3.232 6.2353 9.1895 5.7 11.7719 10.3706 2.923 7.1863 7.7216 10.7773 3.732 4.5411 3.732 4.232 2.866 4.5981 4.8198 5.4921 2.866 4.5981 3.732 8.8805 7.9295 9.6895 10.1895 10.4986 5.135 5.3214 5.1843 4.3182 5.135 3.732 9.6895 11.0882 8.1823 7.1319 -0.8505 -2.8505 1.6883 1.0974 0.1974 -0.5499 -0.5071 -1.5251 0.7373 0.7884 2.4356 -0.6116 0.1495 0.7373 -0.8505 1.6883 -1.3505 -1.3505 2.4974 0.4283 -2.3505 -2.3505 -2.8505 1.1485 1.4575 1.7363 0.1974 1.1485 -1.0405 2.1329 2.9989 2.8618 -2.6605 -3.4705 2.3563 1.3401 2.8505 2.6272 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 13 14 15 15 17 18 21 22 24 26 27 9 16 24 27 13 14 16 17 18 21 22 23 23 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB80006000000000000000000000000016240000030000000000000000001F000001E02140000000C0E819E20338C90504440A903A7F27B048208002C2700289A61A66EDA0E27BE8DB79B8B39E0E7E01908E9C7BCD9E08E00000020000100040000004000020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-[amino-(5-nitro-2-furyl)methylene]amino] 3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,3-dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid [(Z)-[amino-(5-nitro-2-furanyl)methylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(<I>Z</I>)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(Z)-[azanyl-(5-nitrofuran-2-yl)methylidene]amino] 3-[2,3-bis(chloranyl)phenyl]-5-methyl-1,2-oxazole-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylic acid [(Z)-[amino-(5-nitro-2-furyl)methylene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H10Cl2N4O6/c1-7-12(14(20-27-7)8-3-2-4-9(17)13(8)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUAAEHBETMVSJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.9977394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H10Cl2N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)ON=C(C3=CC=C(O3)[N+](=O)[O-])N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)O/N=C(/C3=CC=C(O3)[N+](=O)[O-])\N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.9977394 28 0 0 0 1 1 0 0 1 -1