CAS RN: 144603-43-0
CAS Name: (3S)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
OPENEYE Name: (3S)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
IUPAC Name: (3S)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
SYSTEMATIC NAME: (3S)-3,6-bis(chloranyl)-3-phenyl-1H-quinoline-2,4-dione
MOLECULAR FORMULA: C15H9Cl2NO2
MOLECULAR WEIGHT: 306.14346
SMILES: C1=CC=C(C=C1)[C@@]2(C(=O)C3=C(C=CC(=C3)Cl)NC2=O)Cl
Structure:
CAS RN: 144603-43-0
CAS Name: (3R)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
OPENEYE Name: (3R)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
IUPAC Name: (3R)-3,6-dichloro-3-phenyl-1H-quinoline-2,4-dione
SYSTEMATIC NAME: (3R)-3,6-bis(chloranyl)-3-phenyl-1H-quinoline-2,4-dione
MOLECULAR FORMULA: C15H9Cl2NO2
MOLECULAR WEIGHT: 306.14346
SMILES: C1=CC=C(C=C1)[C@]2(C(=O)C3=C(C=CC(=C3)Cl)NC2=O)Cl
Structure:
CAS RN: 704-14-3
CAS Name: 5-methoxy-2-nitrophenolate
OPENEYE Name: 5-methoxy-2-nitro-phenolate
IUPAC Name: 5-methoxy-2-nitrophenolate
SYSTEMATIC NAME: 5-methoxy-2-nitro-phenolate
MOLECULAR FORMULA: C7H6NO4-
MOLECULAR WEIGHT: 168.12684
SMILES: COC1=CC(=C(C=C1)[N+](=O)[O-])[O-]
Structure:
CAS RN: 1505-52-8
CAS Name: 2-(3-methyl-1-benzothiophen-2-yl)acetate
OPENEYE Name: 2-(3-methylbenzothiophen-2-yl)acetate
IUPAC Name: 2-(3-methyl-1-benzothiophen-2-yl)acetate
SYSTEMATIC NAME: 2-(3-methyl-1-benzothiophen-2-yl)ethanoate
MOLECULAR FORMULA: C11H9O2S-
MOLECULAR WEIGHT: 205.25296
SMILES: CC1=C(SC2=CC=CC=C12)CC(=O)[O-]
Structure:
CAS RN: 650141-35-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H15N3O5
MOLECULAR WEIGHT: 341.3181
SMILES: CCOC(=O)[C@H](C#N)C1=C(C(=O)N2CCCC3=CC=CC1=C32)[N+](=O)[O-]
Structure:
CAS RN: 650141-35-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H15N3O5
MOLECULAR WEIGHT: 341.3181
SMILES: CCOC(=O)[C@@H](C#N)C1=C(C(=O)N2CCCC3=CC=CC1=C32)[N+](=O)[O-]
Structure:
CAS RN: 405-66-3
CAS Name: (4-fluorophenyl)methyl-methylammonium
OPENEYE Name: (4-fluorophenyl)methyl-methyl-ammonium
IUPAC Name: (4-fluorophenyl)methyl-methylazanium
SYSTEMATIC NAME: (4-fluorophenyl)methyl-methyl-azanium
MOLECULAR FORMULA: C8H11FN+
MOLECULAR WEIGHT: 140.178043
SMILES: C[NH2+]CC1=CC=C(C=C1)F
Structure:
CAS RN: 90390-11-7
CAS Name: methyl-[[4-(trifluoromethyl)phenyl]methyl]ammonium
OPENEYE Name: methyl-[[4-(trifluoromethyl)phenyl]methyl]ammonium
IUPAC Name: methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SYSTEMATIC NAME: methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
MOLECULAR FORMULA: C9H11F3N+
MOLECULAR WEIGHT: 190.18555
SMILES: C[NH2+]CC1=CC=C(C=C1)C(F)(F)F
Structure:
CAS RN: 6345-55-7
CAS Name: 5-nitro-1-benzothiophene-2-carboxylate
OPENEYE Name: 5-nitrobenzothiophene-2-carboxylate
IUPAC Name: 5-nitro-1-benzothiophene-2-carboxylate
SYSTEMATIC NAME: 5-nitro-1-benzothiophene-2-carboxylate
MOLECULAR FORMULA: C9H4NO4S-
MOLECULAR WEIGHT: 222.19736
SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C=C(S2)C(=O)[O-]
Structure:
CAS RN: 125867-25-6
CAS Name: 2-[(2,2-dimethyl-1-oxopropyl)amino]-3-pyridinecarboxylate
OPENEYE Name: 2-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
IUPAC Name: 2-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
SYSTEMATIC NAME: 2-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
MOLECULAR FORMULA: C11H13N2O3-
MOLECULAR WEIGHT: 221.23252
SMILES: CC(C)(C)C(=O)NC1=C(C=CC=N1)C(=O)[O-]
Structure:
CAS RN: 4865-84-3
CAS Name: 2-(1,2-benzoxazol-3-yl)acetate
OPENEYE Name: 2-(1,2-benzoxazol-3-yl)acetate
IUPAC Name: 2-(1,2-benzoxazol-3-yl)acetate
SYSTEMATIC NAME: 2-(1,2-benzoxazol-3-yl)ethanoate
MOLECULAR FORMULA: C9H6NO3-
MOLECULAR WEIGHT: 176.14884
SMILES: C1=CC=C2C(=C1)C(=NO2)CC(=O)[O-]
Structure:
CAS RN: 13739-35-0
CAS Name: 3-[(4-methylphenyl)thio]propanoate
OPENEYE Name: 3-(p-tolylsulfanyl)propanoate
IUPAC Name: 3-(4-methylphenyl)sulfanylpropanoate
SYSTEMATIC NAME: 3-(4-methylphenyl)sulfanylpropanoate
MOLECULAR FORMULA: C10H11O2S-
MOLECULAR WEIGHT: 195.25814
SMILES: CC1=CC=C(C=C1)SCCC(=O)[O-]
Structure:
CAS RN: 732242-02-3
CAS Name: (3S)-3-amino-3-(2-nitrophenyl)propanoic acid
OPENEYE Name: (3S)-3-amino-3-(2-nitrophenyl)propanoic acid
IUPAC Name: (3S)-3-amino-3-(2-nitrophenyl)propanoic acid
SYSTEMATIC NAME: (3S)-3-azanyl-3-(2-nitrophenyl)propanoic acid
MOLECULAR FORMULA: C9H10N2O4
MOLECULAR WEIGHT: 210.1867
SMILES: C1=CC=C(C(=C1)[C@H](CC(=O)O)N)[N+](=O)[O-]
Structure:
CAS RN: 123044-11-1
CAS Name: (4S)-3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylic acid ethyl ester
OPENEYE Name: ethyl (4S)-3-formyl-1,6-dimethyl-4-phenyl-2-thioxo-4H-pyrimidine-5-carboxylate
IUPAC Name: ethyl (4S)-3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SYSTEMATIC NAME: ethyl (4S)-3-methanoyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
MOLECULAR FORMULA: C16H18N2O3S
MOLECULAR WEIGHT: 318.39072
SMILES: CCOC(=O)C1=C(N(C(=S)N([C@H]1C2=CC=CC=C2)C=O)C)C
Structure:
CAS RN: 123044-11-1
CAS Name: (4R)-3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylic acid ethyl ester
OPENEYE Name: ethyl (4R)-3-formyl-1,6-dimethyl-4-phenyl-2-thioxo-4H-pyrimidine-5-carboxylate
IUPAC Name: ethyl (4R)-3-formyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SYSTEMATIC NAME: ethyl (4R)-3-methanoyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
MOLECULAR FORMULA: C16H18N2O3S
MOLECULAR WEIGHT: 318.39072
SMILES: CCOC(=O)C1=C(N(C(=S)N([C@@H]1C2=CC=CC=C2)C=O)C)C
Structure:
CAS RN: 827-88-3
CAS Name: (S)-cyclopropyl-(4-fluorophenyl)methanol
OPENEYE Name: (S)-cyclopropyl-(4-fluorophenyl)methanol
IUPAC Name: (S)-cyclopropyl-(4-fluorophenyl)methanol
SYSTEMATIC NAME: (S)-cyclopropyl-(4-fluorophenyl)methanol
MOLECULAR FORMULA: C10H11FO
MOLECULAR WEIGHT: 166.192143
SMILES: C1CC1[C@@H](C2=CC=C(C=C2)F)O
Structure:
CAS RN: 827-88-3
CAS Name: (R)-cyclopropyl-(4-fluorophenyl)methanol
OPENEYE Name: (R)-cyclopropyl-(4-fluorophenyl)methanol
IUPAC Name: (R)-cyclopropyl-(4-fluorophenyl)methanol
SYSTEMATIC NAME: (R)-cyclopropyl-(4-fluorophenyl)methanol
MOLECULAR FORMULA: C10H11FO
MOLECULAR WEIGHT: 166.192143
SMILES: C1CC1[C@H](C2=CC=C(C=C2)F)O
Structure:
CAS RN: 79322-76-2
CAS Name: 4-[(1R)-1-hydroxyethyl]benzoic acid methyl ester
OPENEYE Name: methyl 4-[(1R)-1-hydroxyethyl]benzoate
IUPAC Name: methyl 4-[(1R)-1-hydroxyethyl]benzoate
SYSTEMATIC NAME: methyl 4-[(1R)-1-oxidanylethyl]benzoate
MOLECULAR FORMULA: C10H12O3
MOLECULAR WEIGHT: 180.20048
SMILES: C[C@H](C1=CC=C(C=C1)C(=O)OC)O
Structure:
CAS RN: 79322-76-2
CAS Name: 4-[(1S)-1-hydroxyethyl]benzoic acid methyl ester
OPENEYE Name: methyl 4-[(1S)-1-hydroxyethyl]benzoate
IUPAC Name: methyl 4-[(1S)-1-hydroxyethyl]benzoate
SYSTEMATIC NAME: methyl 4-[(1S)-1-oxidanylethyl]benzoate
MOLECULAR FORMULA: C10H12O3
MOLECULAR WEIGHT: 180.20048
SMILES: C[C@@H](C1=CC=C(C=C1)C(=O)OC)O
Structure:
CAS RN: 607-24-9
CAS Name: 2-nitro-1-naphthalenolate
OPENEYE Name: 2-nitronaphthalen-1-olate
IUPAC Name: 2-nitronaphthalen-1-olate
SYSTEMATIC NAME: 2-nitronaphthalen-1-olate
MOLECULAR FORMULA: C10H6NO3-
MOLECULAR WEIGHT: 188.15954
SMILES: C1=CC=C2C(=C1)C=CC(=C2[O-])[N+](=O)[O-]
Structure:
CAS RN: 115822-57-6
CAS Name: (3S)-3,4-dihydro-2H-1-benzopyran-3-carboxylate
OPENEYE Name: (3S)-chromane-3-carboxylate
IUPAC Name: (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SYSTEMATIC NAME: (3S)-3,4-dihydro-2H-chromene-3-carboxylate
MOLECULAR FORMULA: C10H9O3-
MOLECULAR WEIGHT: 177.17666
SMILES: C1[C@@H](COC2=CC=CC=C21)C(=O)[O-]
Structure:
CAS RN: 115822-57-6
CAS Name: (3R)-3,4-dihydro-2H-1-benzopyran-3-carboxylate
OPENEYE Name: (3R)-chromane-3-carboxylate
IUPAC Name: (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SYSTEMATIC NAME: (3R)-3,4-dihydro-2H-chromene-3-carboxylate
MOLECULAR FORMULA: C10H9O3-
MOLECULAR WEIGHT: 177.17666
SMILES: C1[C@H](COC2=CC=CC=C21)C(=O)[O-]
Structure:
CAS RN: 22106-33-8
CAS Name: 4-(1-pyrrolyl)benzoate
OPENEYE Name: 4-pyrrol-1-ylbenzoate
IUPAC Name: 4-pyrrol-1-ylbenzoate
SYSTEMATIC NAME: 4-pyrrol-1-ylbenzoate
MOLECULAR FORMULA: C11H8NO2-
MOLECULAR WEIGHT: 186.18672
SMILES: C1=CN(C=C1)C2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 51627-47-5
CAS Name: 2-(4-morpholinyl)-3-pyridin-1-iumamine
OPENEYE Name: 2-morpholinopyridin-1-ium-3-amine
IUPAC Name: 2-morpholin-4-ylpyridin-1-ium-3-amine
SYSTEMATIC NAME: 2-morpholin-4-ylpyridin-1-ium-3-amine
MOLECULAR FORMULA: C9H14N3O+
MOLECULAR WEIGHT: 180.22696
SMILES: C1COCCN1C2=C(C=CC=[NH+]2)N
Structure:
CAS RN: 61471-45-2
CAS Name: 3-(1-pyrrolyl)benzoate
OPENEYE Name: 3-pyrrol-1-ylbenzoate
IUPAC Name: 3-pyrrol-1-ylbenzoate
SYSTEMATIC NAME: 3-pyrrol-1-ylbenzoate
MOLECULAR FORMULA: C11H8NO2-
MOLECULAR WEIGHT: 186.18672
SMILES: C1=CN(C=C1)C2=CC=CC(=C2)C(=O)[O-]
Structure:
CAS RN: 342405-34-9
CAS Name: [4-(4-methyl-1-piperazin-4-iumyl)phenyl]methanol
OPENEYE Name: [4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanol
IUPAC Name: [4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanol
SYSTEMATIC NAME: [4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanol
MOLECULAR FORMULA: C12H19N2O+
MOLECULAR WEIGHT: 207.29206
SMILES: C[NH+]1CCN(CC1)C2=CC=C(C=C2)CO
Structure:
CAS RN: 27913-99-1
CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)benzaldehyde
OPENEYE Name: 4-(4-methylpiperazin-4-ium-1-yl)benzaldehyde
IUPAC Name: 4-(4-methylpiperazin-4-ium-1-yl)benzaldehyde
SYSTEMATIC NAME: 4-(4-methylpiperazin-4-ium-1-yl)benzaldehyde
MOLECULAR FORMULA: C12H17N2O+
MOLECULAR WEIGHT: 205.27618
SMILES: C[NH+]1CCN(CC1)C2=CC=C(C=C2)C=O
Structure:
CAS RN: 7113-10-2
CAS Name: 2-phenyl-4-thiazolecarboxylate
OPENEYE Name: 2-phenylthiazole-4-carboxylate
IUPAC Name: 2-phenyl-1,3-thiazole-4-carboxylate
SYSTEMATIC NAME: 2-phenyl-1,3-thiazole-4-carboxylate
MOLECULAR FORMULA: C10H6NO2S-
MOLECULAR WEIGHT: 204.22514
SMILES: C1=CC=C(C=C1)C2=NC(=CS2)C(=O)[O-]
Structure:
CAS RN: 22300-56-7
CAS Name: 5-methyl-2-phenyl-4-triazolecarboxylate
OPENEYE Name: 5-methyl-2-phenyl-triazole-4-carboxylate
IUPAC Name: 5-methyl-2-phenyltriazole-4-carboxylate
SYSTEMATIC NAME: 5-methyl-2-phenyl-1,2,3-triazole-4-carboxylate
MOLECULAR FORMULA: C10H8N3O2-
MOLECULAR WEIGHT: 202.18942
SMILES: CC1=NN(N=C1C(=O)[O-])C2=CC=CC=C2
Structure:
CAS RN: 29886-62-2
CAS Name: 4-thiophen-2-ylbenzoate
OPENEYE Name: 4-(2-thienyl)benzoate
IUPAC Name: 4-thiophen-2-ylbenzoate
SYSTEMATIC NAME: 4-thiophen-2-ylbenzoate
MOLECULAR FORMULA: C11H7O2S-
MOLECULAR WEIGHT: 203.23708
SMILES: C1=CSC(=C1)C2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 24044-07-3
CAS Name: 2-thiophen-2-yl-4-thiazolecarboxylate
OPENEYE Name: 2-(2-thienyl)thiazole-4-carboxylate
IUPAC Name: 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SYSTEMATIC NAME: 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
MOLECULAR FORMULA: C8H4NO2S2-
MOLECULAR WEIGHT: 210.25286
SMILES: C1=CSC(=C1)C2=NC(=CS2)C(=O)[O-]
Structure:
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