Online Demo Results
-
Nucleus 1H Solvent DMSO-d6 Shifts 2.45 ( s 3H ), 7.50 ( d 1H 8.4 ), 7.77 ( d 2H 8.4 ), 7.85 ( m 2H ), 7.94 ( d 2H 8.4 ), 9.05 ( d 1H 2.1 ), 9.97 ( s 1H ) Value >228 °C
-
Nucleus 1H Solvent DMSO-d6 Shifts 2.17 ( s 3H ), 7.25 ( m 2H ), 7.41 ( d 1H 7.6 ), 7.61 ( m 3H ), 7.82 ( d 2H 8.3 ), 9.70 ( s 1H )
-
Nucleus 1H Solvent CDCl3 Shifts 3.80 ( s 6H ), 6.20 ( s 1H ), 6.70 ( s 2H ), 7.30 ( s 1H ), 7.57 ( d 2H 8.0 ), 7.64 ( d 2H 8.0 )
-
Nucleus 1H Solvent CDCl3 Shifts 2.23 ( s 3H ), 2.33 ( s 3H ), 6.92 ( d 1H 7.5 ), 7.16 ( t 1H 7.5 ), 7.28 ( s 1H ), 7.55 ( d 2H 8.4 ), 7.67 ( m 3H )
-
Nucleus 1H Solvent CDCl3 Shifts 2.10 ( s 3H ), 3.64 ( br s 2H ), 3.82 ( s 3H ), 6.30 Value 35-50 °C
-
Nucleus 1H Solvent DMSO-d6 Shifts 1.15 ( t 3H 7.0 ), 2.27 ( s 3H ), 1.48 ( q 2H 7.0 ), 4.42 ( s 2H ), 6.99 ( d 1H 7.6 ), 7.19 ( d 1H 7.7 ), 7.46 ( d 1H 5.3 ), 7.58 ( s 1H ), 7.73 ( s 1H ), 7.89 ( s 1H ), 7.37 ( d 1H 5.3 ), 9.64 ( s 1H )
-
Nucleus 1H Solvent DMSO-d6 Shifts 1.14 ( t 3H 7.0 ), 2.27 ( s 3H ), 1.47 ( q 2H 7.0 ), 4.41 ( s 2H ), 6.99 ( d 1H 7.7 ), 7.19 ( d 1H 7.6 ), 7.64 ( s 1H ), 7.66 ( s 1H ), 8.70 ( s 2H ), 9.68 ( s 1H )
-
Nucleus 1H Solvent DMSO-d6 Shifts 2.10 ( s 3H ), 2.50 ( s 6H ), 5.08 ( br s 2H ), 6.32
-
Nucleus 1H Solvent DMSO-d6 Shifts 2.14 ( s 3H ), 4.91 ( br s 2H ), 6.25 Value 228 °C
-
Nucleus 1H Solvent DMSO-d6 Shifts 7.91-7.98 ( m 5H ), 8.58 ( s 1H ) Value 140 °C
-
Nucleus 1H Solvent DMSO-d6 Shifts 7.89 ( d 2H 8.4 ), 7.97 ( d 2H 8.4 ), 8.04 ( s 1H ) Value 144 °C
These chemical names were found in the document but were not found to have any associated spectra or properties. There is a higher chance of false positives amongst these names.
| filename | 6b7f82cc-987f-494e-9fa2-16f22c1c8cd0.xml |
|---|
| br s | broad singlet |
|---|---|
| TosMIC | tosylmethyl isocyanide |
[
{
"abbreviations": [
[
[
"br",
"s"
],
[
"broad",
"singlet"
],
null
],
[
[
"TosMIC"
],
[
"tosylmethyl",
"isocyanide"
],
"CM"
]
],
"biblio": {
"filename": "6b7f82cc-987f-494e-9fa2-16f22c1c8cd0.xml"
},
"records": [
{
"labels": [
"1"
],
"names": [
"4-[2-(5-Amino-2-methyl-phenylamino)-oxazol-5-yl]-benzonitrile"
],
"roles": [
"product",
"example"
],
"smiles": "NC=1C=CC(=C(C1)NC=1OC(=CN1)C1=CC=C(C#N)C=C1)C"
},
{
"labels": [
"2"
],
"melting_points": [
{
"units": "°C",
"value": "\u003e228"
}
],
"names": [
"4-[2-(2-Methyl-5-nitro-phenylamino)-oxazol-5-yl]-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.45"
},
{
"coupling": "8.4",
"multiplicity": "d",
"number": "1H",
"shift": "7.50"
},
{
"coupling": "8.4",
"multiplicity": "d",
"number": "2H",
"shift": "7.77"
},
{
"multiplicity": "m",
"number": "2H",
"shift": "7.85"
},
{
"coupling": "8.4",
"multiplicity": "d",
"number": "2H",
"shift": "7.94"
},
{
"coupling": "2.1",
"multiplicity": "d",
"number": "1H",
"shift": "9.05"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "9.97"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"example",
"product"
],
"smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])NC=1OC(=CN1)C1=CC=C(C#N)C=C1"
},
{
"labels": [
"3"
],
"names": [
"4-[2-(6-Chloro-2-methyl-phenylamino)-oxazol-5-yl]-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.17"
},
{
"multiplicity": "m",
"number": "2H",
"shift": "7.25"
},
{
"coupling": "7.6",
"multiplicity": "d",
"number": "1H",
"shift": "7.41"
},
{
"multiplicity": "m",
"number": "3H",
"shift": "7.61"
},
{
"coupling": "8.3",
"multiplicity": "d",
"number": "2H",
"shift": "7.82"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "9.70"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product",
"example"
],
"smiles": "ClC1=CC=CC(=C1NC=1OC(=CN1)C1=CC=C(C#N)C=C1)C"
},
{
"labels": [
"4"
],
"names": [
"4-[2-(3,5-Dimethoxy-phenylamino)-oxazol-5-yl]-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "6H",
"shift": "3.80"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "6.20"
},
{
"multiplicity": "s",
"number": "2H",
"shift": "6.70"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.30"
},
{
"coupling": "8.0",
"multiplicity": "d",
"number": "2H",
"shift": "7.57"
},
{
"coupling": "8.0",
"multiplicity": "d",
"number": "2H",
"shift": "7.64"
}
],
"solvent": "CDCl3"
}
],
"roles": [
"product",
"example"
],
"smiles": "COC=1C=C(C=C(C1)OC)NC=1OC(=CN1)C1=CC=C(C#N)C=C1"
},
{
"labels": [
"5"
],
"names": [
"4-[2-(2,3-Dimethyl-phenylamino)-oxazol-5-yl]-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.23"
},
{
"multiplicity": "s",
"number": "3H",
"shift": "2.33"
},
{
"coupling": "7.5",
"multiplicity": "d",
"number": "1H",
"shift": "6.92"
},
{
"coupling": "7.5",
"multiplicity": "t",
"number": "1H",
"shift": "7.16"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.28"
},
{
"coupling": "8.4",
"multiplicity": "d",
"number": "2H",
"shift": "7.55"
},
{
"multiplicity": "m",
"number": "3H",
"shift": "7.67"
}
],
"solvent": "CDCl3"
}
],
"roles": [
"product",
"example"
],
"smiles": "CC1=C(C=CC=C1C)NC=1OC(=CN1)C1=CC=C(C#N)C=C1"
},
{
"labels": [
"6"
],
"melting_points": [
{
"units": "°C",
"value": "35-50"
}
],
"names": [
"2-(5-Amino-2-methyl-phenylamino)-oxazole-5-carboxylic acid methyl ester"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.10"
},
{
"multiplicity": "br s",
"number": "2H",
"shift": "3.64"
},
{
"multiplicity": "s",
"number": "3H",
"shift": "3.82"
},
{
"shift": "6.30"
}
],
"solvent": "CDCl3"
}
],
"roles": [
"product",
"example"
],
"smiles": "COC(=O)C1=CN=C(O1)NC1=C(C=CC(=C1)N)C"
},
{
"labels": [
"7"
],
"names": [
"5-(2-chloropyridin-4-yl)-N-(5-(ethoxymethyl)-2-methylphenyl) oxazol-2-amine"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"coupling": "7.0",
"multiplicity": "t",
"number": "3H",
"shift": "1.15"
},
{
"multiplicity": "s",
"number": "3H",
"shift": "2.27"
},
{
"coupling": "7.0",
"multiplicity": "q",
"number": "2H",
"shift": "1.48"
},
{
"multiplicity": "s",
"number": "2H",
"shift": "4.42"
},
{
"coupling": "7.6",
"multiplicity": "d",
"number": "1H",
"shift": "6.99"
},
{
"coupling": "7.7",
"multiplicity": "d",
"number": "1H",
"shift": "7.19"
},
{
"coupling": "5.3",
"multiplicity": "d",
"number": "1H",
"shift": "7.46"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.58"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.73"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.89"
},
{
"coupling": "5.3",
"multiplicity": "d",
"number": "1H",
"shift": "7.37"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "9.64"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product",
"example"
],
"smiles": "ClC1=NC=CC(=C1)C1=CN=C(O1)NC1=C(C=CC(=C1)COCC)C"
},
{
"labels": [
"8"
],
"names": [
"5-(3,5-dichloropyridin-4-yl)-N-(5-(ethoxymethyl)-2-methylphenyl) oxazol-2-amine"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"coupling": "7.0",
"multiplicity": "t",
"number": "3H",
"shift": "1.14"
},
{
"multiplicity": "s",
"number": "3H",
"shift": "2.27"
},
{
"coupling": "7.0",
"multiplicity": "q",
"number": "2H",
"shift": "1.47"
},
{
"multiplicity": "s",
"number": "2H",
"shift": "4.41"
},
{
"coupling": "7.7",
"multiplicity": "d",
"number": "1H",
"shift": "6.99"
},
{
"coupling": "7.6",
"multiplicity": "d",
"number": "1H",
"shift": "7.19"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.64"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "7.66"
},
{
"multiplicity": "s",
"number": "2H",
"shift": "8.70"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "9.68"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product",
"example"
],
"smiles": "ClC=1C=NC=C(C1C1=CN=C(O1)NC1=C(C=CC(=C1)COCC)C)Cl"
},
{
"labels": [
"9"
],
"names": [
"4-(2-(5-amino-2-methylphenylamino)-4-chlorooxazol-5-yl)-2,6-dimethylbenzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.10"
},
{
"multiplicity": "s",
"number": "6H",
"shift": "2.50"
},
{
"multiplicity": "br s",
"number": "2H",
"shift": "5.08"
},
{
"shift": "6.32"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product",
"example"
],
"smiles": "NC=1C=CC(=C(C1)NC=1OC(=C(N1)Cl)C1=CC(=C(C#N)C(=C1)C)C)C"
},
{
"labels": [
"I"
],
"roles": [
"formula"
]
},
{
"names": [
"tosylmethyl isocyanide",
"TosMIC"
],
"smiles": "S(=O)(=O)(C1=CC=C(C)C=C1)C[N+]#[C-]"
},
{
"names": [
"N-(5-amino-2-methyl-phenyl)-acetamide",
"N-(5-Amino-2-methyl-phenyl)-acetamide"
],
"smiles": "NC=1C=CC(=C(C1)NC(C)=O)C"
},
{
"names": [
"2-aminoxazole"
],
"roles": [
"product"
]
},
{
"names": [
"oxazole"
],
"smiles": "O1C=NC=C1"
},
{
"names": [
"Phosphorus"
],
"smiles": "[P]"
},
{
"names": [
"Sulfur"
],
"smiles": "[S]"
},
{
"names": [
"Silicon"
],
"smiles": "[Si]"
},
{
"names": [
"Iminophosphorane"
],
"smiles": "N=[PH3]"
},
{
"names": [
"azide"
],
"smiles": "[N-]=[N+]=[N-]"
},
{
"names": [
"2-Azido Ketone"
]
},
{
"names": [
"5-functionalised oxazole"
]
},
{
"names": [
"5-carboxyl-oxazole"
]
},
{
"names": [
"5-cyano-oxazole"
],
"smiles": "C(#N)C1=CN=CO1"
},
{
"names": [
"acetamide"
],
"smiles": "C(C)(=O)N"
},
{
"names": [
"O-alkyl1"
]
},
{
"names": [
"N(alkyl1)(alkyl)"
]
},
{
"names": [
"OMs"
]
},
{
"names": [
"methyl"
],
"smiles": "C*"
},
{
"names": [
"ethyl"
],
"smiles": "C(C)*"
},
{
"names": [
"propyl"
],
"smiles": "C(CC)*"
},
{
"names": [
"cyclopropyl"
],
"smiles": "C1(CC1)*"
},
{
"names": [
"cyclopentyl"
],
"smiles": "C1(CCCC1)*"
},
{
"names": [
"cyclohexyl"
],
"smiles": "C1(CCCCC1)*"
},
{
"names": [
"OCH3"
]
},
{
"names": [
"sodium"
],
"smiles": "[Na]"
},
{
"names": [
"benzophenone"
],
"smiles": "C(C1=CC=CC=C1)(=O)C1=CC=CC=C1"
},
{
"names": [
"silica gel 60F 254"
]
},
{
"names": [
"4-Formyl-benzonitrile"
],
"smiles": "C(=O)C1=CC=C(C#N)C=C1"
},
{
"names": [
"NaHCO3"
],
"smiles": "[Na+].OC([O-])=O"
},
{
"names": [
"dichloromethane"
],
"smiles": "ClCCl"
},
{
"names": [
"heptane"
],
"smiles": "CCCCCCC"
},
{
"names": [
"Hexane"
],
"smiles": "CCCCCC"
},
{
"names": [
"N-(2-methyl-5-nitro-phenyl)-acetamide"
],
"smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])NC(C)=O"
},
{
"names": [
"N-(6-chloro-2-methyl-phenyl)-acetamide"
],
"smiles": "ClC1=CC=CC(=C1NC(C)=O)C"
},
{
"names": [
"N-(3,5-dimethoxyphenyl)-acetamide"
],
"smiles": "COC=1C=C(C=C(C1)OC)NC(C)=O"
},
{
"names": [
"N-(2,3-dimethylphenyl)-acetamide"
],
"smiles": "CC1=C(C=CC=C1C)NC(C)=O"
},
{
"names": [
"glyoxylic acid ethyl ester"
],
"smiles": "C(C)OC(C=O)=O"
},
{
"names": [
"toluene"
],
"smiles": "C1(=CC=CC=C1)C"
},
{
"names": [
"sodium chloride"
],
"smiles": "[Cl-].[Na+]"
},
{
"names": [
"Cyclohexane"
],
"smiles": "C1CCCCC1"
},
{
"names": [
"N-(5-(ethoxymethyl)-2-methylphenyl)ethanamide"
],
"smiles": "C(C)OCC=1C=CC(=C(C1)NC(C)=O)C"
},
{
"names": [
"2-chloro-5-(3,5-dichloropyridin-4-yl)oxazole"
],
"smiles": "ClC=1OC(=CN1)C1=C(C=NC=C1Cl)Cl"
},
{
"names": [
"4-(2,4-dichlorooxazol-5-yl)-2,6-dimethylbenzonitrile"
],
"smiles": "ClC=1OC(=C(N1)Cl)C1=CC(=C(C#N)C(=C1)C)C"
},
{
"names": [
"F, Cl"
]
},
{
"names": [
"O-alkyl"
]
},
{
"names": [
"organolithium"
]
},
{
"names": [
"tyrosine"
],
"smiles": "N[C@@H](CC1=CC=C(C=C1)O)C(=O)O"
},
{
"names": [
"2-aminooxazole"
],
"smiles": "NC=1OC=CN1"
},
{
"names": [
"C1-6alkyloxy"
]
},
{
"names": [
"C1-6alkylamino"
]
},
{
"names": [
"di(C1-6alkyl)amino"
]
},
{
"names": [
"pyrimidinyl"
],
"smiles": "N1=C(N=CC=C1)*"
},
{
"names": [
"pyrazinyl"
],
"smiles": "N1=C(C=NC=C1)*"
},
{
"names": [
"pyridazinyl"
],
"smiles": "N1=NC(=CC=C1)*"
},
{
"names": [
"thienyl"
],
"smiles": "S1C(=CC=C1)*"
},
{
"names": [
"thiazolyl"
],
"smiles": "S1C(=NC=C1)*"
},
{
"names": [
"imidazolyl"
],
"smiles": "N1C(=NC=C1)*"
},
{
"names": [
"pyrazolyl"
],
"smiles": "N1N=C(C=C1)*"
},
{
"names": [
"pyrrolyl"
],
"smiles": "N1C(=CC=C1)*"
},
{
"names": [
"furanyl"
],
"smiles": "O1C(=CC=C1)*"
},
{
"names": [
"oxazolyl"
],
"smiles": "O1C(=NC=C1)*"
},
{
"names": [
"isoxazolyl"
],
"smiles": "O1N=C(C=C1)*"
},
{
"names": [
"triazolyl"
],
"smiles": "N1N=NC(=C1)*"
},
{
"names": [
"tetrazolyl"
],
"smiles": "N1N=NN=C1*"
},
{
"names": [
"indolyl"
],
"smiles": "N1C(=CC2=CC=CC=C12)*"
},
{
"names": [
"benzimidazole"
],
"smiles": "N1=CNC2=C1C=CC=C2"
},
{
"names": [
"quinolinyl"
],
"smiles": "N1=C(C=CC2=CC=CC=C12)*"
},
{
"names": [
"NH-aryl1"
]
},
{
"names": [
"O-heteroaryl1"
]
},
{
"names": [
"NH-heteroaryl1"
]
},
{
"names": [
"NHSO2-R"
]
},
{
"names": [
"CF3"
],
"smiles": "[Cf]"
},
{
"names": [
"CH2CF3"
]
},
{
"names": [
"alkoxy"
]
},
{
"names": [
"organolithium bases"
]
},
{
"names": [
"n-BuLi"
],
"smiles": "[Li+].CCC[CH2-]"
},
{
"names": [
"tetrahydrofuran"
],
"smiles": "O1CCCC1"
},
{
"names": [
"tetrahydropyran"
],
"smiles": "O1CCCCC1"
},
{
"names": [
"amide"
],
"smiles": "[NH2-]"
},
{
"names": [
"dimethylformamide"
],
"smiles": "CN(C=O)C"
},
{
"names": [
"dimethylacetamide"
],
"smiles": "CC(=O)N(C)C"
},
{
"names": [
"halogenated hydrocarbons"
]
},
{
"names": [
"MeOH"
],
"smiles": "CO"
},
{
"names": [
"K2CO3"
]
},
{
"names": [
"hexachloroethane"
],
"smiles": "ClC(C(Cl)(Cl)Cl)(Cl)Cl"
},
{
"names": [
"AcOEt"
]
},
{
"names": [
"H2O"
],
"smiles": "O"
},
{
"melting_points": [
{
"units": "°C",
"value": "228"
}
],
"names": [
"4-[2-(5-Amino-2-methyl-phenylamino)-oxazol-5-yl]-benzo-nitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "s",
"number": "3H",
"shift": "2.14"
},
{
"multiplicity": "br s",
"number": "2H",
"shift": "4.91"
},
{
"shift": "6.25"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product"
]
},
{
"names": [
"oxazole-5-carboxylic acid methyl ester"
],
"smiles": "COC(=O)C1=CN=CO1"
},
{
"names": [
"2-chloro-oxazole-5-carboxylic acid methyl ester"
],
"smiles": "COC(=O)C1=CN=C(O1)Cl"
},
{
"names": [
"ethyl acetate"
],
"smiles": "C(C)(=O)OCC"
},
{
"names": [
"Ethanol"
],
"smiles": "C(C)O"
},
{
"names": [
"CDCl3"
]
},
{
"names": [
"2-chloro-5-(2-chloropyridin-4-yl)oxazole"
],
"smiles": "ClC=1OC(=CN1)C1=CC(=NC=C1)Cl"
},
{
"names": [
"silica gel"
],
"smiles": "O=[Si]=O"
},
{
"names": [
"CH2Cl2"
]
},
{
"names": [
"linear or branched alkyl"
]
},
{
"names": [
"COO—R"
]
},
{
"names": [
"phenyl"
],
"smiles": "C1(=CC=CC=C1)*"
},
{
"names": [
"pyridyl"
],
"smiles": "N1=C(C=CC=C1)*"
},
{
"names": [
"alkyloxy"
]
},
{
"names": [
"hydride"
],
"smiles": "[H-]"
},
{
"names": [
"amides"
]
},
{
"names": [
"ethers"
],
"smiles": "O"
},
{
"names": [
"diethyl ether"
],
"smiles": "C(C)OCC"
},
{
"names": [
"2-aminoaryloxazole"
],
"roles": [
"product"
]
},
{
"names": [
"oxygen"
],
"smiles": "[O]"
},
{
"names": [
"trifluoromethyl, O-alkyl1"
]
},
{
"melting_points": [
{
"units": "°C",
"value": "140"
}
],
"names": [
"4-Oxazol-5-yl-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"multiplicity": "m",
"number": "5H",
"shift": "7.91-7.98"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "8.58"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product"
],
"smiles": "O1C=NC=C1C1=CC=C(C#N)C=C1"
},
{
"melting_points": [
{
"units": "°C",
"value": "144"
}
],
"names": [
"4-(2-Chloro-oxazol-5-yl)-benzonitrile"
],
"nmr_spectra": [
{
"nucleus": "1H",
"peaks": [
{
"coupling": "8.4",
"multiplicity": "d",
"number": "2H",
"shift": "7.89"
},
{
"coupling": "8.4",
"multiplicity": "d",
"number": "2H",
"shift": "7.97"
},
{
"multiplicity": "s",
"number": "1H",
"shift": "8.04"
}
],
"solvent": "DMSO-d6"
}
],
"roles": [
"product"
],
"smiles": "ClC=1OC(=CN1)C1=CC=C(C#N)C=C1"
},
{
"names": [
"DMF"
],
"smiles": "CN(C)C=O"
},
{
"names": [
"THF"
],
"smiles": "C1CCOC1"
},
{
"names": [
"NaH"
],
"smiles": "[H-].[Na+]"
},
{
"names": [
"argon"
],
"smiles": "[Ar]"
},
{
"names": [
"MgSO4"
],
"smiles": "[Mg++].[O-][S]([O-])(=O)=O"
},
{
"names": [
"2H"
]
},
{
"names": [
"trifluoromethyl"
],
"smiles": "FC(F)(F)*"
},
{
"names": [
"SO2"
],
"smiles": "O=[S]=O"
},
{
"names": [
"N(alkyl1)(alkyl1)"
]
},
{
"names": [
"NH-alkyl1"
]
},
{
"names": [
"NHSO2NH"
]
},
{
"names": [
"COO"
],
"smiles": "COO"
},
{
"names": [
"carbon"
],
"smiles": "[C]"
},
{
"names": [
"halogen"
]
},
{
"names": [
"cycloalkyl"
]
},
{
"names": [
"hydroxy"
],
"smiles": "O*"
},
{
"names": [
"carboxyl"
]
},
{
"names": [
"formyl"
],
"smiles": "C(=O)*"
},
{
"names": [
"CO"
],
"smiles": "CO"
},
{
"names": [
"SO2NH—R"
]
},
{
"names": [
"hydrogen"
],
"smiles": "[H]*"
},
{
"names": [
"amino"
],
"smiles": "N*"
},
{
"names": [
"DMSO-d6"
],
"smiles": "C([S](C([2H])([2H])[2H])=O)([2H])([2H])[2H]"
},
{
"names": [
"1H"
]
},
{
"names": [
"cyano"
],
"smiles": "C(#N)*"
},
{
"names": [
"nitro"
],
"smiles": "[N+](=O)([O-])*"
},
{
"names": [
"alkyl"
]
},
{
"names": [
"Cl"
],
"smiles": "Cl"
},
{
"names": [
"nitrogen"
],
"smiles": "[N]"
},
{
"names": [
"Br"
],
"smiles": "Br"
},
{
"names": [
"F"
],
"smiles": "F"
},
{
"names": [
"aryl"
]
},
{
"labels": [
"i"
]
},
{
"labels": [
"ii"
]
},
{
"labels": [
"iii"
]
}
]
}
]