CAS RN: 143492-63-1
CAS Name: (2R)-1-[(3,5-dinitrophenyl)-oxomethyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2R)-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylic acid
IUPAC Name: (2R)-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2R)-1-(3,5-dinitrophenyl)carbonylpyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C12H11N3O7
MOLECULAR WEIGHT: 309.23164
SMILES: C1C[C@@H](N(C1)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Structure:
CAS RN: 103238-71-7
CAS Name: (2S)-1-[(3,5-dinitrophenyl)-oxomethyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-(3,5-dinitrophenyl)carbonylpyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C12H11N3O7
MOLECULAR WEIGHT: 309.23164
SMILES: C1C[C@H](N(C1)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Structure:
CAS RN: 67459-50-1
CAS Name: [(3R)-3-ammoniobutyl]-diethylammonium
OPENEYE Name: [(3R)-3-azaniumylbutyl]-diethyl-ammonium
IUPAC Name: [(3R)-3-azaniumylbutyl]-diethylazanium
SYSTEMATIC NAME: [(3R)-3-azaniumylbutyl]-diethyl-azanium
MOLECULAR FORMULA: C8H22N2+2
MOLECULAR WEIGHT: 146.27368
SMILES: CC[NH+](CC)CC[C@@H](C)[NH3+]
Structure:
CAS RN: 67459-52-3
CAS Name: [(3S)-3-ammoniobutyl]-diethylammonium
OPENEYE Name: [(3S)-3-azaniumylbutyl]-diethyl-ammonium
IUPAC Name: [(3S)-3-azaniumylbutyl]-diethylazanium
SYSTEMATIC NAME: [(3S)-3-azaniumylbutyl]-diethyl-azanium
MOLECULAR FORMULA: C8H22N2+2
MOLECULAR WEIGHT: 146.27368
SMILES: CC[NH+](CC)CC[C@H](C)[NH3+]
Structure:
CAS RN: 372144-01-9
CAS Name: [(1R)-2-hydroxy-1-(3-pyridinyl)ethyl]ammonium
OPENEYE Name: [(1R)-2-hydroxy-1-(3-pyridyl)ethyl]ammonium
IUPAC Name: [(1R)-2-hydroxy-1-pyridin-3-ylethyl]azanium
SYSTEMATIC NAME: [(1R)-2-oxidanyl-1-pyridin-3-yl-ethyl]azanium
MOLECULAR FORMULA: C7H11N2O+
MOLECULAR WEIGHT: 139.17504
SMILES: C1=CC(=CN=C1)[C@H](CO)[NH3+]
Structure:
CAS RN: 372144-01-9
CAS Name: [(1S)-2-hydroxy-1-(3-pyridinyl)ethyl]ammonium
OPENEYE Name: [(1S)-2-hydroxy-1-(3-pyridyl)ethyl]ammonium
IUPAC Name: [(1S)-2-hydroxy-1-pyridin-3-ylethyl]azanium
SYSTEMATIC NAME: [(1S)-2-oxidanyl-1-pyridin-3-yl-ethyl]azanium
MOLECULAR FORMULA: C7H11N2O+
MOLECULAR WEIGHT: 139.17504
SMILES: C1=CC(=CN=C1)[C@@H](CO)[NH3+]
Structure:
CAS RN: 108493-65-8
CAS Name: N-[(1S)-2-hydroxy-1-phenylethyl]carbamic acid ethyl ester
OPENEYE Name: ethyl N-[(1S)-2-hydroxy-1-phenyl-ethyl]carbamate
IUPAC Name: ethyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
SYSTEMATIC NAME: ethyl N-[(1S)-2-oxidanyl-1-phenyl-ethyl]carbamate
MOLECULAR FORMULA: C11H15NO3
MOLECULAR WEIGHT: 209.2417
SMILES: CCOC(=O)N[C@H](CO)C1=CC=CC=C1
Structure:
CAS RN: 61020-09-5
CAS Name: (2R)-2-methoxy-4-morpholinecarboxaldehyde
OPENEYE Name: (2R)-2-methoxymorpholine-4-carbaldehyde
IUPAC Name: (2R)-2-methoxymorpholine-4-carbaldehyde
SYSTEMATIC NAME: (2R)-2-methoxymorpholine-4-carbaldehyde
MOLECULAR FORMULA: C6H11NO3
MOLECULAR WEIGHT: 145.15644
SMILES: CO[C@H]1CN(CCO1)C=O
Structure:
CAS RN: 78155-77-8
CAS Name: 5-amino-1H-indazole-3-carboxylic acid
OPENEYE Name: 5-amino-1H-indazole-3-carboxylic acid
IUPAC Name: 5-amino-1H-indazole-3-carboxylic acid
SYSTEMATIC NAME: 5-azanyl-1H-indazole-3-carboxylic acid
MOLECULAR FORMULA: C8H7N3O2
MOLECULAR WEIGHT: 177.16008
SMILES: C1=CC2=C(C=C1N)C(=NN2)C(=O)O
Structure:
CAS RN: 1077-95-8
CAS Name: 5-chloro-1H-indazole-3-carboxylic acid
OPENEYE Name: 5-chloro-1H-indazole-3-carboxylic acid
IUPAC Name: 5-chloro-1H-indazole-3-carboxylic acid
SYSTEMATIC NAME: 5-chloranyl-1H-indazole-3-carboxylic acid
MOLECULAR FORMULA: C8H5ClN2O2
MOLECULAR WEIGHT: 196.5905
SMILES: C1=CC2=C(C=C1Cl)C(=NN2)C(=O)O
Structure:
CAS RN: 123770-62-7
CAS Name: 5-(hydroxymethyl)-3-isoxazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate
IUPAC Name: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
SYSTEMATIC NAME: ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
MOLECULAR FORMULA: C7H9NO4
MOLECULAR WEIGHT: 171.15066
SMILES: CCOC(=O)C1=NOC(=C1)CO
Structure:
CAS RN: 143879-78-1
CAS Name: 3-amino-2,6-difluorobenzonitrile
OPENEYE Name: 3-amino-2,6-difluoro-benzonitrile
IUPAC Name: 3-amino-2,6-difluorobenzonitrile
SYSTEMATIC NAME: 3-azanyl-2,6-bis(fluoranyl)benzenecarbonitrile
MOLECULAR FORMULA: C7H4F2N2
MOLECULAR WEIGHT: 154.116866
SMILES: C1=CC(=C(C(=C1N)F)C#N)F
Structure:
CAS RN: 863411-69-2
CAS Name: 2-(2-bromophenoxy)-N-methylacetamide
OPENEYE Name: 2-(2-bromophenoxy)-N-methyl-acetamide
IUPAC Name: 2-(2-bromophenoxy)-N-methylacetamide
SYSTEMATIC NAME: 2-(2-bromanylphenoxy)-N-methyl-ethanamide
MOLECULAR FORMULA: C9H10BrNO2
MOLECULAR WEIGHT: 244.0852
SMILES: CNC(=O)COC1=CC=CC=C1Br
Structure:
CAS RN: 104571-66-6
CAS Name: 6-[[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinolin-7-yl)-oxomethyl]amino]hexanoic acid
OPENEYE Name: 6-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]hexanoic acid
IUPAC Name: 6-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]hexanoic acid
SYSTEMATIC NAME: 6-[(5-ethyl-8-oxidanylidene-[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonylamino]hexanoic acid
MOLECULAR FORMULA: C19H22N2O6
MOLECULAR WEIGHT: 374.38778
SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCCCCC(=O)O
Structure:
CAS RN: 104571-64-4
CAS Name: 3-[[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinolin-7-yl)-oxomethyl]amino]propanoic acid
OPENEYE Name: 3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
IUPAC Name: 3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
SYSTEMATIC NAME: 3-[(5-ethyl-8-oxidanylidene-[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonylamino]propanoic acid
MOLECULAR FORMULA: C16H16N2O6
MOLECULAR WEIGHT: 332.30804
SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCC(=O)O
Structure:
CAS RN: 97515-38-3
CAS Name: 2-[[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinolin-7-yl)-oxomethyl]amino]acetic acid
OPENEYE Name: 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetic acid
IUPAC Name: 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetic acid
SYSTEMATIC NAME: 2-[(5-ethyl-8-oxidanylidene-[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonylamino]ethanoic acid
MOLECULAR FORMULA: C15H14N2O6
MOLECULAR WEIGHT: 318.28146
SMILES: CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCC(=O)O
Structure:
CAS RN: 94071-06-4
CAS Name: (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexyl]amino]butanoic acid
OPENEYE Name: (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
IUPAC Name: (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
SYSTEMATIC NAME: (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoyl]amino]butanoic acid
MOLECULAR FORMULA: C11H21NO8
MOLECULAR WEIGHT: 295.28634
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Structure:
CAS RN: 3886-69-9
CAS Name: [(1R)-1-phenylethyl]ammonium
OPENEYE Name: [(1R)-1-phenylethyl]ammonium
IUPAC Name: [(1R)-1-phenylethyl]azanium
SYSTEMATIC NAME: [(1R)-1-phenylethyl]azanium
MOLECULAR FORMULA: C8H12N+
MOLECULAR WEIGHT: 122.18758
SMILES: C[C@H](C1=CC=CC=C1)[NH3+]
Structure:
CAS RN: 18729-48-1
CAS Name: (1R,3S)-3-methyl-1-cyclopentanol
OPENEYE Name: (1R,3S)-3-methylcyclopentanol
IUPAC Name: (1R,3S)-3-methylcyclopentan-1-ol
SYSTEMATIC NAME: (1R,3S)-3-methylcyclopentan-1-ol
MOLECULAR FORMULA: C6H12O
MOLECULAR WEIGHT: 100.15888
SMILES: C[C@H]1CC[C@H](C1)O
Structure:
CAS RN: 56529-67-0
CAS Name: 5-bromo-2-hydroxybenzoic acid (phenylmethyl) ester
OPENEYE Name: benzyl 5-bromo-2-hydroxy-benzoate
IUPAC Name: benzyl 5-bromo-2-hydroxybenzoate
SYSTEMATIC NAME: (phenylmethyl) 5-bromanyl-2-oxidanyl-benzoate
MOLECULAR FORMULA: C14H11BrO3
MOLECULAR WEIGHT: 307.13934
SMILES: C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)Br)O
Structure:
CAS RN: 18729-48-1
CAS Name: (1R,3R)-3-methyl-1-cyclopentanol
OPENEYE Name: (1R,3R)-3-methylcyclopentanol
IUPAC Name: (1R,3R)-3-methylcyclopentan-1-ol
SYSTEMATIC NAME: (1R,3R)-3-methylcyclopentan-1-ol
MOLECULAR FORMULA: C6H12O
MOLECULAR WEIGHT: 100.15888
SMILES: C[C@@H]1CC[C@H](C1)O
Structure:
CAS RN: 18729-48-1
CAS Name: (1S,3R)-3-methyl-1-cyclopentanol
OPENEYE Name: (1S,3R)-3-methylcyclopentanol
IUPAC Name: (1S,3R)-3-methylcyclopentan-1-ol
SYSTEMATIC NAME: (1S,3R)-3-methylcyclopentan-1-ol
MOLECULAR FORMULA: C6H12O
MOLECULAR WEIGHT: 100.15888
SMILES: C[C@@H]1CC[C@@H](C1)O
Structure:
CAS RN: 7410-54-0
CAS Name: [(E)-1-(4-methylphenyl)ethylideneamino]thiourea
OPENEYE Name: [(E)-1-(p-tolyl)ethylideneamino]thiourea
IUPAC Name: [(E)-1-(4-methylphenyl)ethylideneamino]thiourea
SYSTEMATIC NAME: 1-[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
MOLECULAR FORMULA: C10H13N3S
MOLECULAR WEIGHT: 207.29532
SMILES: CC1=CC=C(C=C1)/C(=N/NC(=S)N)/C
Structure:
CAS RN: 18300-67-9
CAS Name: [(E)-[4-(diethylamino)phenyl]methylideneamino]thiourea
OPENEYE Name: [(E)-[4-(diethylamino)phenyl]methyleneamino]thiourea
IUPAC Name: [(E)-[4-(diethylamino)phenyl]methylideneamino]thiourea
SYSTEMATIC NAME: 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]thiourea
MOLECULAR FORMULA: C12H18N4S
MOLECULAR WEIGHT: 250.36312
SMILES: CCN(CC)C1=CC=C(C=C1)/C=N/NC(=S)N
Structure:
CAS RN: 459-38-1
CAS Name: [(E)-(4-fluorophenyl)methylideneamino]thiourea
OPENEYE Name: [(E)-(4-fluorophenyl)methyleneamino]thiourea
IUPAC Name: [(E)-(4-fluorophenyl)methylideneamino]thiourea
SYSTEMATIC NAME: 1-[(E)-(4-fluorophenyl)methylideneamino]thiourea
MOLECULAR FORMULA: C8H8FN3S
MOLECULAR WEIGHT: 197.232623
SMILES: C1=CC(=CC=C1/C=N/NC(=S)N)F
Structure:
CAS RN: 872-32-2
CAS Name: 5-methyl-3,4-dihydro-2H-pyrrol-1-ium
OPENEYE Name: 5-methyl-3,4-dihydro-2H-pyrrol-1-ium
IUPAC Name: 5-methyl-3,4-dihydro-2H-pyrrol-1-ium
SYSTEMATIC NAME: 5-methyl-3,4-dihydro-2H-pyrrol-1-ium
MOLECULAR FORMULA: C5H10N+
MOLECULAR WEIGHT: 84.1396
SMILES: CC1=[NH+]CCC1
Structure:
CAS RN: 6292-74-6
CAS Name: [(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
OPENEYE Name: [(E)-(3,4-dichlorophenyl)methyleneamino]thiourea
IUPAC Name: [(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
SYSTEMATIC NAME: 1-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
MOLECULAR FORMULA: C8H7Cl2N3S
MOLECULAR WEIGHT: 248.13228
SMILES: C1=CC(=C(C=C1/C=N/NC(=S)N)Cl)Cl
Structure:
CAS RN: 214263-03-3
CAS Name: 1-(2-chloro-6-fluorophenyl)-1-cyclopentanecarboxylate
OPENEYE Name: 1-(2-chloro-6-fluoro-phenyl)cyclopentanecarboxylate
IUPAC Name: 1-(2-chloro-6-fluorophenyl)cyclopentane-1-carboxylate
SYSTEMATIC NAME: 1-(2-chloranyl-6-fluoranyl-phenyl)cyclopentane-1-carboxylate
MOLECULAR FORMULA: C12H11ClFO2-
MOLECULAR WEIGHT: 241.665943
SMILES: C1CCC(C1)(C2=C(C=CC=C2Cl)F)C(=O)[O-]
Structure:
CAS RN: 5424-45-3
CAS Name: [(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
OPENEYE Name: [(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
IUPAC Name: [(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
SYSTEMATIC NAME: 1-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
MOLECULAR FORMULA: C9H10N4O2S
MOLECULAR WEIGHT: 238.2663
SMILES: C/C(=N\NC(=S)N)/C1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 34209-81-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H32O4
MOLECULAR WEIGHT: 372.49778
SMILES: CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
Structure:
CAS RN: 2447-77-0
CAS Name: 4-nitro-N-[(E)-1-phenylethylideneamino]benzamide
OPENEYE Name: 4-nitro-N-[(E)-1-phenylethylideneamino]benzamide
IUPAC Name: 4-nitro-N-[(E)-1-phenylethylideneamino]benzamide
SYSTEMATIC NAME: 4-nitro-N-[(E)-1-phenylethylideneamino]benzamide
MOLECULAR FORMULA: C15H13N3O3
MOLECULAR WEIGHT: 283.28202
SMILES: C/C(=N\NC(=O)C1=CC=C(C=C1)[N+](=O)[O-])/C2=CC=CC=C2
Structure:
CAS RN: 84946-01-0
CAS Name: N6-ethyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4,6-triamine
OPENEYE Name: N6-ethyl-N2,N4-diisopropyl-1,3,5-triazine-2,4,6-triamine
IUPAC Name: 6-N-ethyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4,6-triamine
SYSTEMATIC NAME: N6-ethyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4,6-triamine
MOLECULAR FORMULA: C11H22N6
MOLECULAR WEIGHT: 238.33258
SMILES: CCNC1=NC(=NC(=N1)NC(C)C)NC(C)C
Structure:
CAS RN: 37748-09-7
CAS Name: 2-(3-formylphenoxy)acetate
OPENEYE Name: 2-(3-formylphenoxy)acetate
IUPAC Name: 2-(3-formylphenoxy)acetate
SYSTEMATIC NAME: 2-(3-methanoylphenoxy)ethanoate
MOLECULAR FORMULA: C9H7O4-
MOLECULAR WEIGHT: 179.14948
SMILES: C1=CC(=CC(=C1)OCC(=O)[O-])C=O
Structure:
CAS RN: 612493-87-5
CAS Name: (3S)-3-methyl-1-piperazinecarboxylic acid (phenylmethyl) ester
OPENEYE Name: benzyl (3S)-3-methylpiperazine-1-carboxylate
IUPAC Name: benzyl (3S)-3-methylpiperazine-1-carboxylate
SYSTEMATIC NAME: (phenylmethyl) (3S)-3-methylpiperazine-1-carboxylate
MOLECULAR FORMULA: C13H18N2O2
MOLECULAR WEIGHT: 234.29422
SMILES: C[C@H]1CN(CCN1)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 584-74-7
CAS Name: 2-(2-fluorophenyl)acetic acid ethyl ester
OPENEYE Name: ethyl 2-(2-fluorophenyl)acetate
IUPAC Name: ethyl 2-(2-fluorophenyl)acetate
SYSTEMATIC NAME: ethyl 2-(2-fluorophenyl)ethanoate
MOLECULAR FORMULA: C10H11FO2
MOLECULAR WEIGHT: 182.191543
SMILES: CCOC(=O)CC1=CC=CC=C1F
Structure:
CAS RN: 1438-14-8
CAS Name: (2S)-2-propan-2-yloxirane
OPENEYE Name: (2S)-2-isopropyloxirane
IUPAC Name: (2S)-2-propan-2-yloxirane
SYSTEMATIC NAME: (2S)-2-propan-2-yloxirane
MOLECULAR FORMULA: C5H10O
MOLECULAR WEIGHT: 86.1323
SMILES: CC(C)[C@H]1CO1
Structure:
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