CAS RN: 4674-50-4
CAS Name: (4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
OPENEYE Name: (4S,4aR,6S)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
IUPAC Name: (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SYSTEMATIC NAME: (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
MOLECULAR FORMULA: C15H22O
MOLECULAR WEIGHT: 218.33458
SMILES: C[C@H]1CC(=O)C=C2[C@@]1(C[C@H](CC2)C(=C)C)C
Structure:
CAS RN: 5870-68-8
CAS Name: (3S)-3-methylpentanoic acid ethyl ester
OPENEYE Name: ethyl (3S)-3-methylpentanoate
IUPAC Name: ethyl (3S)-3-methylpentanoate
SYSTEMATIC NAME: ethyl (3S)-3-methylpentanoate
MOLECULAR FORMULA: C8H16O2
MOLECULAR WEIGHT: 144.21144
SMILES: CC[C@H](C)CC(=O)OCC
Structure:
CAS RN: 5870-68-8
CAS Name: (3R)-3-methylpentanoic acid ethyl ester
OPENEYE Name: ethyl (3R)-3-methylpentanoate
IUPAC Name: ethyl (3R)-3-methylpentanoate
SYSTEMATIC NAME: ethyl (3R)-3-methylpentanoate
MOLECULAR FORMULA: C8H16O2
MOLECULAR WEIGHT: 144.21144
SMILES: CC[C@@H](C)CC(=O)OCC
Structure:
CAS RN: 74676-52-1
CAS Name: 1,5,9-triazoniacyclotridecane
OPENEYE Name: 1,5,9-triazoniacyclotridecane
IUPAC Name: 1,5,9-triazoniacyclotridecane
SYSTEMATIC NAME: 1,5,9-triazoniacyclotridecane
MOLECULAR FORMULA: C10H26N3+3
MOLECULAR WEIGHT: 188.33354
SMILES: C1CC[NH2+]CCC[NH2+]CCC[NH2+]C1
Structure:
CAS RN: 57709-61-2
CAS Name: 1,10-phenanthroline-2,9-dicarboxylate
OPENEYE Name: 1,10-phenanthroline-2,9-dicarboxylate
IUPAC Name: 1,10-phenanthroline-2,9-dicarboxylate
SYSTEMATIC NAME: 1,10-phenanthroline-2,9-dicarboxylate
MOLECULAR FORMULA: C14H6N2O4-2
MOLECULAR WEIGHT: 266.20844
SMILES: C1=CC2=C(C3=C1C=CC(=N3)C(=O)[O-])N=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 19333-65-4
CAS Name: [2-[diaminomethylidene(methyl)ammonio]-1-oxoethyl] phosphate
OPENEYE Name: [2-[diaminomethylene(methyl)ammonio]acetyl] phosphate
IUPAC Name: [2-[diaminomethylidene(methyl)azaniumyl]acetyl] phosphate
SYSTEMATIC NAME: 2-[bis(azanyl)methylidene-methyl-azaniumyl]ethanoyl phosphate
MOLECULAR FORMULA: C4H9N3O5P-
MOLECULAR WEIGHT: 210.105121
SMILES: C[N+](=C(N)N)CC(=O)OP(=O)([O-])[O-]
Structure:
CAS RN: 23147-57-1
CAS Name: (2R,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
OPENEYE Name: (2R,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
IUPAC Name: (2R,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
SYSTEMATIC NAME: (2R,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C8H16O4
MOLECULAR WEIGHT: 176.21024
SMILES: C[C@@H]1[C@@](O[C@H]([C@](O1)(C)O)C)(C)O
Structure:
CAS RN: 23147-57-1
CAS Name: (2S,3R,5R,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
OPENEYE Name: (2S,3R,5R,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
IUPAC Name: (2S,3R,5R,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
SYSTEMATIC NAME: (2S,3R,5R,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C8H16O4
MOLECULAR WEIGHT: 176.21024
SMILES: C[C@@H]1[C@](O[C@@H]([C@@](O1)(C)O)C)(C)O
Structure:
CAS RN: 23147-57-1
CAS Name: (2S,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
OPENEYE Name: (2S,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
IUPAC Name: (2S,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
SYSTEMATIC NAME: (2S,3S,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C8H16O4
MOLECULAR WEIGHT: 176.21024
SMILES: C[C@@H]1[C@@](O[C@H]([C@@](O1)(C)O)C)(C)O
Structure:
CAS RN: 23147-57-1
CAS Name: (2S,3R,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
OPENEYE Name: (2S,3R,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
IUPAC Name: (2S,3R,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
SYSTEMATIC NAME: (2S,3R,5S,6R)-2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C8H16O4
MOLECULAR WEIGHT: 176.21024
SMILES: C[C@@H]1[C@@](O[C@@H]([C@@](O1)(C)O)C)(C)O
Structure:
CAS RN: 6537-46-8
CAS Name: 10-[1]benzopyrano[3,2-b]pyridinone
OPENEYE Name: chromeno[3,2-b]pyridin-10-one
IUPAC Name: chromeno[3,2-b]pyridin-10-one
SYSTEMATIC NAME: chromeno[3,2-b]pyridin-10-one
MOLECULAR FORMULA: C12H7NO2
MOLECULAR WEIGHT: 197.18948
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC=N3
Structure:
CAS RN: 92207-24-4
CAS Name: 2-(2-phenylethenylsulfonyl)acetate
OPENEYE Name: 2-styrylsulfonylacetate
IUPAC Name: 2-(2-phenylethenylsulfonyl)acetate
SYSTEMATIC NAME: 2-(2-phenylethenylsulfonyl)ethanoate
MOLECULAR FORMULA: C10H9O4S-
MOLECULAR WEIGHT: 225.24106
SMILES: C1=CC=C(C=C1)C=CS(=O)(=O)CC(=O)[O-]
Structure:
CAS RN: 6869-00-7
CAS Name: 3,3-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-1-isobenzofuranone
OPENEYE Name: 3,3-bis(4-hydroxy-2-isopropyl-5-methyl-phenyl)isobenzofuran-1-one
IUPAC Name: 3,3-bis(4-hydroxy-5-methyl-2-propan-2-ylphenyl)-2-benzofuran-1-one
SYSTEMATIC NAME: 3,3-bis(5-methyl-4-oxidanyl-2-propan-2-yl-phenyl)-2-benzofuran-1-one
MOLECULAR FORMULA: C28H30O4
MOLECULAR WEIGHT: 430.5354
SMILES: CC1=C(C=C(C(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C(C)C)O)C)C(C)C)O
Structure:
CAS RN: 35051-49-1
CAS Name: (2S)-2-diethoxyphosphorylpentanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2-diethoxyphosphorylpentanoate
IUPAC Name: ethyl (2S)-2-diethoxyphosphorylpentanoate
SYSTEMATIC NAME: ethyl (2S)-2-diethoxyphosphorylpentanoate
MOLECULAR FORMULA: C11H23O5P
MOLECULAR WEIGHT: 266.271081
SMILES: CCC[C@@H](C(=O)OCC)P(=O)(OCC)OCC
Structure:
CAS RN: 61040-81-1
CAS Name: 3,5-dimethoxy-4-methylbenzoate
OPENEYE Name: 3,5-dimethoxy-4-methyl-benzoate
IUPAC Name: 3,5-dimethoxy-4-methylbenzoate
SYSTEMATIC NAME: 3,5-dimethoxy-4-methyl-benzoate
MOLECULAR FORMULA: C10H11O4-
MOLECULAR WEIGHT: 195.19194
SMILES: CC1=C(C=C(C=C1OC)C(=O)[O-])OC
Structure:
CAS RN: 90919-34-9
CAS Name: (3R)-3-[(4-chlorophenyl)thio]butanoate
OPENEYE Name: (3R)-3-(4-chlorophenyl)sulfanylbutanoate
IUPAC Name: (3R)-3-(4-chlorophenyl)sulfanylbutanoate
SYSTEMATIC NAME: (3R)-3-(4-chlorophenyl)sulfanylbutanoate
MOLECULAR FORMULA: C10H10ClO2S-
MOLECULAR WEIGHT: 229.7032
SMILES: C[C@H](CC(=O)[O-])SC1=CC=C(C=C1)Cl
Structure:
CAS RN: 90919-34-9
CAS Name: (3S)-3-[(4-chlorophenyl)thio]butanoate
OPENEYE Name: (3S)-3-(4-chlorophenyl)sulfanylbutanoate
IUPAC Name: (3S)-3-(4-chlorophenyl)sulfanylbutanoate
SYSTEMATIC NAME: (3S)-3-(4-chlorophenyl)sulfanylbutanoate
MOLECULAR FORMULA: C10H10ClO2S-
MOLECULAR WEIGHT: 229.7032
SMILES: C[C@@H](CC(=O)[O-])SC1=CC=C(C=C1)Cl
Structure:
CAS RN: 22117-85-7
CAS Name: 2-methoxy-5-sulfamoylbenzoate
OPENEYE Name: 2-methoxy-5-sulfamoyl-benzoate
IUPAC Name: 2-methoxy-5-sulfamoylbenzoate
SYSTEMATIC NAME: 2-methoxy-5-sulfamoyl-benzoate
MOLECULAR FORMULA: C8H8NO5S-
MOLECULAR WEIGHT: 230.21782
SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)[O-]
Structure:
CAS RN: 33252-32-3
CAS Name: 4-ethyl-2-pyridin-1-iumamine
OPENEYE Name: 4-ethylpyridin-1-ium-2-amine
IUPAC Name: 4-ethylpyridin-1-ium-2-amine
SYSTEMATIC NAME: 4-ethylpyridin-1-ium-2-amine
MOLECULAR FORMULA: C7H11N2+
MOLECULAR WEIGHT: 123.17564
SMILES: CCC1=CC(=[NH+]C=C1)N
Structure:
CAS RN: 21717-29-3
CAS Name: 6-ethyl-2-pyridin-1-iumamine
OPENEYE Name: 6-ethylpyridin-1-ium-2-amine
IUPAC Name: 6-ethylpyridin-1-ium-2-amine
SYSTEMATIC NAME: 6-ethylpyridin-1-ium-2-amine
MOLECULAR FORMULA: C7H11N2+
MOLECULAR WEIGHT: 123.17564
SMILES: CCC1=[NH+]C(=CC=C1)N
Structure:
CAS RN: 41995-31-7
CAS Name: 3-ethyl-6-methyl-2-pyridin-1-iumamine
OPENEYE Name: 3-ethyl-6-methyl-pyridin-1-ium-2-amine
IUPAC Name: 3-ethyl-6-methylpyridin-1-ium-2-amine
SYSTEMATIC NAME: 3-ethyl-6-methyl-pyridin-1-ium-2-amine
MOLECULAR FORMULA: C8H13N2+
MOLECULAR WEIGHT: 137.20222
SMILES: CCC1=C([NH+]=C(C=C1)C)N
Structure:
CAS RN: 54032-88-1
CAS Name: 2-(4-methoxyphenyl)-4-methyl-5-thiazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 2-(4-methoxyphenyl)-4-methyl-thiazole-5-carboxylate
IUPAC Name: ethyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SYSTEMATIC NAME: ethyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
MOLECULAR FORMULA: C14H15NO3S
MOLECULAR WEIGHT: 277.3388
SMILES: CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)OC)C
Structure:
CAS RN: 15879-93-3
CAS Name: (1S)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
OPENEYE Name: (1S)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
IUPAC Name: (1S)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SYSTEMATIC NAME: (1S)-1-[(2R,3aR,5R,6S,6aR)-6-oxidanyl-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
MOLECULAR FORMULA: C8H11Cl3O6
MOLECULAR WEIGHT: 309.52834
SMILES: C([C@@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O
Structure:
CAS RN: 2424-92-2
CAS Name: eicosanedioate
OPENEYE Name: icosanedioate
IUPAC Name: icosanedioate
SYSTEMATIC NAME: icosanedioate
MOLECULAR FORMULA: C20H36O4-2
MOLECULAR WEIGHT: 340.49744
SMILES: C(CCCCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-]
Structure:
CAS RN: 869901-15-5
CAS Name: 1-methyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid
OPENEYE Name: 1-methyl-5-(2-thienyl)pyrazole-3-carboxylic acid
IUPAC Name: 1-methyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
SYSTEMATIC NAME: 1-methyl-5-thiophen-2-yl-pyrazole-3-carboxylic acid
MOLECULAR FORMULA: C9H8N2O2S
MOLECULAR WEIGHT: 208.23702
SMILES: CN1C(=CC(=N1)C(=O)O)C2=CC=CS2
Structure:
CAS RN: 102294-97-3
CAS Name: 1-[(4-iodophenyl)methyl]-4-methylpiperazine
OPENEYE Name: 1-[(4-iodophenyl)methyl]-4-methyl-piperazine
IUPAC Name: 1-[(4-iodophenyl)methyl]-4-methylpiperazine
SYSTEMATIC NAME: 1-[(4-iodophenyl)methyl]-4-methyl-piperazine
MOLECULAR FORMULA: C12H17IN2
MOLECULAR WEIGHT: 316.18125
SMILES: CN1CCN(CC1)CC2=CC=C(C=C2)I
Structure:
CAS RN: 651022-26-3
CAS Name: 1-[(4-iodophenyl)methyl]piperidine
OPENEYE Name: 1-[(4-iodophenyl)methyl]piperidine
IUPAC Name: 1-[(4-iodophenyl)methyl]piperidine
SYSTEMATIC NAME: 1-[(4-iodophenyl)methyl]piperidine
MOLECULAR FORMULA: C12H16IN
MOLECULAR WEIGHT: 301.16661
SMILES: C1CCN(CC1)CC2=CC=C(C=C2)I
Structure:
CAS RN: 857284-13-0
CAS Name: 2,4-diphenyl-5-thiazolecarbonyl chloride
OPENEYE Name: 2,4-diphenylthiazole-5-carbonyl chloride
IUPAC Name: 2,4-diphenyl-1,3-thiazole-5-carbonyl chloride
SYSTEMATIC NAME: 2,4-diphenyl-1,3-thiazole-5-carbonyl chloride
MOLECULAR FORMULA: C16H10ClNOS
MOLECULAR WEIGHT: 299.7747
SMILES: C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CC=C3)C(=O)Cl
Structure:
CAS RN: 90923-75-4
CAS Name: 1-methyl-5-indolecarboxaldehyde
OPENEYE Name: 1-methylindole-5-carbaldehyde
IUPAC Name: 1-methylindole-5-carbaldehyde
SYSTEMATIC NAME: 1-methylindole-5-carbaldehyde
MOLECULAR FORMULA: C10H9NO
MOLECULAR WEIGHT: 159.18456
SMILES: CN1C=CC2=C1C=CC(=C2)C=O
Structure:
CAS RN: 82156-58-9
CAS Name: 2-(3-benzofuranyl)acetic acid ethyl ester
OPENEYE Name: ethyl 2-(benzofuran-3-yl)acetate
IUPAC Name: ethyl 2-(1-benzofuran-3-yl)acetate
SYSTEMATIC NAME: ethyl 2-(1-benzofuran-3-yl)ethanoate
MOLECULAR FORMULA: C12H12O3
MOLECULAR WEIGHT: 204.22188
SMILES: CCOC(=O)CC1=COC2=CC=CC=C21
Structure:
CAS RN: 16296-72-3
CAS Name: 5-bromo-1-benzothiophene-3-carboxaldehyde
OPENEYE Name: 5-bromobenzothiophene-3-carbaldehyde
IUPAC Name: 5-bromo-1-benzothiophene-3-carbaldehyde
SYSTEMATIC NAME: 5-bromanyl-1-benzothiophene-3-carbaldehyde
MOLECULAR FORMULA: C9H5BrOS
MOLECULAR WEIGHT: 241.1044
SMILES: C1=CC2=C(C=C1Br)C(=CS2)C=O
Structure:
CAS RN: 857283-69-3
CAS Name: 6-thieno[2,3-b]pyrazinecarboxaldehyde
OPENEYE Name: thieno[2,3-b]pyrazine-6-carbaldehyde
IUPAC Name: thieno[2,3-b]pyrazine-6-carbaldehyde
SYSTEMATIC NAME: thieno[2,3-b]pyrazine-6-carbaldehyde
MOLECULAR FORMULA: C7H4N2OS
MOLECULAR WEIGHT: 164.18446
SMILES: C1=CN=C2C(=N1)C=C(S2)C=O
Structure:
CAS RN: 108166-03-6
CAS Name: 2-methyl-6-quinolinecarboxaldehyde
OPENEYE Name: 2-methylquinoline-6-carbaldehyde
IUPAC Name: 2-methylquinoline-6-carbaldehyde
SYSTEMATIC NAME: 2-methylquinoline-6-carbaldehyde
MOLECULAR FORMULA: C11H9NO
MOLECULAR WEIGHT: 171.19526
SMILES: CC1=NC2=C(C=C1)C=C(C=C2)C=O
Structure:
CAS RN: 859850-63-8
CAS Name: 1-(2,5-dimethyl-4-oxazolyl)-N-methylmethanamine
OPENEYE Name: 1-(2,5-dimethyloxazol-4-yl)-N-methyl-methanamine
IUPAC Name: 1-(2,5-dimethyl-1,3-oxazol-4-yl)-N-methylmethanamine
SYSTEMATIC NAME: 1-(2,5-dimethyl-1,3-oxazol-4-yl)-N-methyl-methanamine
MOLECULAR FORMULA: C7H12N2O
MOLECULAR WEIGHT: 140.18298
SMILES: CC1=C(N=C(O1)C)CNC
Structure:
CAS RN: 92901-88-7
CAS Name: 2,5-dimethyl-4-oxazolecarboxaldehyde
OPENEYE Name: 2,5-dimethyloxazole-4-carbaldehyde
IUPAC Name: 2,5-dimethyl-1,3-oxazole-4-carbaldehyde
SYSTEMATIC NAME: 2,5-dimethyl-1,3-oxazole-4-carbaldehyde
MOLECULAR FORMULA: C6H7NO2
MOLECULAR WEIGHT: 125.12528
SMILES: CC1=C(N=C(O1)C)C=O
Structure:
CAS RN: 739359-10-5
CAS Name: (1-methyl-3-indazolyl)methanamine
OPENEYE Name: (1-methylindazol-3-yl)methanamine
IUPAC Name: (1-methylindazol-3-yl)methanamine
SYSTEMATIC NAME: (1-methylindazol-3-yl)methanamine
MOLECULAR FORMULA: C9H11N3
MOLECULAR WEIGHT: 161.20374
SMILES: CN1C2=CC=CC=C2C(=N1)CN
Structure:
CAS RN: 21404-90-0
CAS Name: 2-(1-azepanyl)-2-methyl-1-propanamine
OPENEYE Name: 2-(azepan-1-yl)-2-methyl-propan-1-amine
IUPAC Name: 2-(azepan-1-yl)-2-methylpropan-1-amine
SYSTEMATIC NAME: 2-(azepan-1-yl)-2-methyl-propan-1-amine
MOLECULAR FORMULA: C10H22N2
MOLECULAR WEIGHT: 170.29508
SMILES: CC(C)(CN)N1CCCCCC1
Structure:
CAS RN: 165115-15-1
CAS Name: 2-(2-methyl-4-thiazolyl)ethanamine
OPENEYE Name: 2-(2-methylthiazol-4-yl)ethanamine
IUPAC Name: 2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SYSTEMATIC NAME: 2-(2-methyl-1,3-thiazol-4-yl)ethanamine
MOLECULAR FORMULA: C6H10N2S
MOLECULAR WEIGHT: 142.222
SMILES: CC1=NC(=CS1)CCN
Structure:
CAS RN: 1228878-58-7
CAS Name: 2-(2-imidazo[1,2-a]pyridinyl)ethanamine
OPENEYE Name: 2-imidazo[1,2-a]pyridin-2-ylethanamine
IUPAC Name: 2-imidazo[1,2-a]pyridin-2-ylethanamine
SYSTEMATIC NAME: 2-imidazo[1,2-a]pyridin-2-ylethanamine
MOLECULAR FORMULA: C9H11N3
MOLECULAR WEIGHT: 161.20374
SMILES: C1=CC2=NC(=CN2C=C1)CCN
Structure:
CAS RN: 146533-46-2
CAS Name: 3-chloro-4-fluorobenzenesulfonamide
OPENEYE Name: 3-chloro-4-fluoro-benzenesulfonamide
IUPAC Name: 3-chloro-4-fluorobenzenesulfonamide
SYSTEMATIC NAME: 3-chloranyl-4-fluoranyl-benzenesulfonamide
MOLECULAR FORMULA: C6H5ClFNO2S
MOLECULAR WEIGHT: 209.625803
SMILES: C1=CC(=C(C=C1S(=O)(=O)N)Cl)F
Structure:
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