CAS RN: 39269-10-8
CAS Name: adamantane-1,3-dicarboxylate
OPENEYE Name: adamantane-1,3-dicarboxylate
IUPAC Name: adamantane-1,3-dicarboxylate
SYSTEMATIC NAME: adamantane-1,3-dicarboxylate
MOLECULAR FORMULA: C12H14O4-2
MOLECULAR WEIGHT: 222.23716
SMILES: C1C2CC3(CC1CC(C2)(C3)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 192376-76-4
CAS Name: 3-(4-hydroxyphenyl)benzoic acid methyl ester
OPENEYE Name: methyl 3-(4-hydroxyphenyl)benzoate
IUPAC Name: methyl 3-(4-hydroxyphenyl)benzoate
SYSTEMATIC NAME: methyl 3-(4-hydroxyphenyl)benzoate
MOLECULAR FORMULA: C14H12O3
MOLECULAR WEIGHT: 228.24328
SMILES: COC(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)O
Structure:
CAS RN: 436088-48-1
CAS Name: 5-cyclopropyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxylate
OPENEYE Name: 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
IUPAC Name: 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SYSTEMATIC NAME: 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
MOLECULAR FORMULA: C11H7F3N3O2-
MOLECULAR WEIGHT: 270.18739
SMILES: C1CC1C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)[O-]
Structure:
CAS RN: 831-51-6
CAS Name: 3-amino-2-hydroxy-5-nitrobenzoic acid
OPENEYE Name: 3-amino-2-hydroxy-5-nitro-benzoic acid
IUPAC Name: 3-amino-2-hydroxy-5-nitrobenzoic acid
SYSTEMATIC NAME: 3-azanyl-5-nitro-2-oxidanyl-benzoic acid
MOLECULAR FORMULA: C7H6N2O5
MOLECULAR WEIGHT: 198.13294
SMILES: C1=C(C=C(C(=C1N)O)C(=O)O)[N+](=O)[O-]
Structure:
CAS RN: 58554-21-5
CAS Name: N-[(benzenecarbonothioylamino)-oxomethyl]-4-methylbenzamide
OPENEYE Name: N-(benzenecarbonothioylcarbamoyl)-4-methyl-benzamide
IUPAC Name: N-(benzenecarbonothioylcarbamoyl)-4-methylbenzamide
SYSTEMATIC NAME: N-(benzenecarbonothioylcarbamoyl)-4-methyl-benzamide
MOLECULAR FORMULA: C16H14N2O2S
MOLECULAR WEIGHT: 298.35956
SMILES: CC1=CC=C(C=C1)C(=O)NC(=O)NC(=S)C2=CC=CC=C2
Structure:
CAS RN: 230647-85-5
CAS Name: 4-(4-acetylphenyl)benzaldehyde
OPENEYE Name: 4-(4-acetylphenyl)benzaldehyde
IUPAC Name: 4-(4-acetylphenyl)benzaldehyde
SYSTEMATIC NAME: 4-(4-ethanoylphenyl)benzaldehyde
MOLECULAR FORMULA: C15H12O2
MOLECULAR WEIGHT: 224.25458
SMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C=O
Structure:
CAS RN: 54267-43-5
CAS Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OPENEYE Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-thioxo-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
IUPAC Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SYSTEMATIC NAME: 7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
MOLECULAR FORMULA: C12H12N4O4S
MOLECULAR WEIGHT: 308.31308
SMILES: C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)NC=NC2=S)C#N
Structure:
CAS RN: 61827-67-6
CAS Name: 4-acetylbenzenesulfonate
OPENEYE Name: 4-acetylbenzenesulfonate
IUPAC Name: 4-acetylbenzenesulfonate
SYSTEMATIC NAME: 4-ethanoylbenzenesulfonate
MOLECULAR FORMULA: C8H7O4S-
MOLECULAR WEIGHT: 199.20378
SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)[O-]
Structure:
CAS RN: 182955-10-8
CAS Name: 5-benzoyl-1,3-dimethyl-2,6-dioxo-4-pyrimidinolate
OPENEYE Name: 5-benzoyl-1,3-dimethyl-2,6-dioxo-pyrimidin-4-olate
IUPAC Name: 5-benzoyl-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SYSTEMATIC NAME: 1,3-dimethyl-2,6-bis(oxidanylidene)-5-(phenylcarbonyl)pyrimidin-4-olate
MOLECULAR FORMULA: C13H11N2O4-
MOLECULAR WEIGHT: 259.23744
SMILES: CN1C(=C(C(=O)N(C1=O)C)C(=O)C2=CC=CC=C2)[O-]
Structure:
CAS RN: 57294-96-9
CAS Name: 1-[(3-chlorophenyl)methyl]-3-phenylthiourea
OPENEYE Name: 1-[(3-chlorophenyl)methyl]-3-phenyl-thiourea
IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-phenylthiourea
SYSTEMATIC NAME: 1-[(3-chlorophenyl)methyl]-3-phenyl-thiourea
MOLECULAR FORMULA: C14H13ClN2S
MOLECULAR WEIGHT: 276.78442
SMILES: C1=CC=C(C=C1)NC(=S)NCC2=CC(=CC=C2)Cl
Structure:
CAS RN: 4263-52-9
CAS Name: 2-bromoethanesulfonate
OPENEYE Name: 2-bromoethanesulfonate
IUPAC Name: 2-bromoethanesulfonate
SYSTEMATIC NAME: 2-bromanylethanesulfonate
MOLECULAR FORMULA: C2H4BrO3S-
MOLECULAR WEIGHT: 188.02036
SMILES: C(CBr)S(=O)(=O)[O-]
Structure:
CAS RN: 77228-67-2
CAS Name: 2-(4-bromo-2-chlorophenoxy)acetate
OPENEYE Name: 2-(4-bromo-2-chloro-phenoxy)acetate
IUPAC Name: 2-(4-bromo-2-chlorophenoxy)acetate
SYSTEMATIC NAME: 2-(4-bromanyl-2-chloranyl-phenoxy)ethanoate
MOLECULAR FORMULA: C8H5BrClO3-
MOLECULAR WEIGHT: 264.4805
SMILES: C1=CC(=C(C=C1Br)Cl)OCC(=O)[O-]
Structure:
CAS RN: 60798-88-1
CAS Name: (cyclobutylideneamino)thiourea
OPENEYE Name: (cyclobutylideneamino)thiourea
IUPAC Name: (cyclobutylideneamino)thiourea
SYSTEMATIC NAME: 1-(cyclobutylideneamino)thiourea
MOLECULAR FORMULA: C5H9N3S
MOLECULAR WEIGHT: 143.21006
SMILES: C1CC(=NNC(=S)N)C1
Structure:
CAS RN: 579-93-1
CAS Name: 2-benzamidobenzoate
OPENEYE Name: 2-benzamidobenzoate
IUPAC Name: 2-benzamidobenzoate
SYSTEMATIC NAME: 2-benzamidobenzoate
MOLECULAR FORMULA: C14H10NO3-
MOLECULAR WEIGHT: 240.2341
SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)[O-]
Structure:
CAS RN: 106615-46-7
CAS Name: 4,6-dimethoxy-2-(1-piperazinyl)pyrimidine
OPENEYE Name: 4,6-dimethoxy-2-piperazin-1-yl-pyrimidine
IUPAC Name: 4,6-dimethoxy-2-piperazin-1-ylpyrimidine
SYSTEMATIC NAME: 4,6-dimethoxy-2-piperazin-1-yl-pyrimidine
MOLECULAR FORMULA: C10H16N4O2
MOLECULAR WEIGHT: 224.25964
SMILES: COC1=CC(=NC(=N1)N2CCNCC2)OC
Structure:
CAS RN: 515845-97-3
CAS Name: 5-bromo-2-butoxybenzonitrile
OPENEYE Name: 5-bromo-2-butoxy-benzonitrile
IUPAC Name: 5-bromo-2-butoxybenzonitrile
SYSTEMATIC NAME: 5-bromanyl-2-butoxy-benzenecarbonitrile
MOLECULAR FORMULA: C11H12BrNO
MOLECULAR WEIGHT: 254.12308
SMILES: CCCCOC1=C(C=C(C=C1)Br)C#N
Structure:
CAS RN: 57267-03-5
CAS Name: 2,2,2-triethoxyacetic acid ethyl ester
OPENEYE Name: ethyl 2,2,2-triethoxyacetate
IUPAC Name: ethyl 2,2,2-triethoxyacetate
SYSTEMATIC NAME: ethyl 2,2,2-triethoxyethanoate
MOLECULAR FORMULA: C10H20O5
MOLECULAR WEIGHT: 220.2628
SMILES: CCOC(=O)C(OCC)(OCC)OCC
Structure:
CAS RN: 4439-53-6
CAS Name: 2-furanylmethyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl(2-furylmethyl)ammonium
IUPAC Name: benzyl(furan-2-ylmethyl)azanium
SYSTEMATIC NAME: furan-2-ylmethyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C12H14NO+
MOLECULAR WEIGHT: 188.24566
SMILES: C1=CC=C(C=C1)C[NH2+]CC2=CC=CO2
Structure:
CAS RN: 205989-36-2
CAS Name: 3-amino-5-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
OPENEYE Name: 3-amino-5-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
IUPAC Name: 3-amino-5-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
SYSTEMATIC NAME: 3-azanyl-5-methyl-3,4-dihydro-1,4-benzodiazepin-2-one
MOLECULAR FORMULA: C10H11N3O
MOLECULAR WEIGHT: 189.21384
SMILES: CC1=C2C=CC=CC2=NC(=O)C(N1)N
Structure:
CAS RN: 114373-05-6
CAS Name: 3-methyl-1-(phenylmethyl)-3-pyrrolidinecarbonitrile
OPENEYE Name: 1-benzyl-3-methyl-pyrrolidine-3-carbonitrile
IUPAC Name: 1-benzyl-3-methylpyrrolidine-3-carbonitrile
SYSTEMATIC NAME: 3-methyl-1-(phenylmethyl)pyrrolidine-3-carbonitrile
MOLECULAR FORMULA: C13H16N2
MOLECULAR WEIGHT: 200.27954
SMILES: CC1(CCN(C1)CC2=CC=CC=C2)C#N
Structure:
CAS RN: 15535-99-6
CAS Name: 2-(4-aminophenyl)-2-oxoacetic acid
OPENEYE Name: 2-(4-aminophenyl)-2-oxo-acetic acid
IUPAC Name: 2-(4-aminophenyl)-2-oxoacetic acid
SYSTEMATIC NAME: 2-(4-aminophenyl)-2-oxidanylidene-ethanoic acid
MOLECULAR FORMULA: C8H7NO3
MOLECULAR WEIGHT: 165.14608
SMILES: C1=CC(=CC=C1C(=O)C(=O)O)N
Structure:
CAS RN: 115044-40-1
CAS Name: 3,8-dimethyl-2-nitroimidazo[4,5-f]quinoxaline
OPENEYE Name: 3,8-dimethyl-2-nitro-imidazo[4,5-f]quinoxaline
IUPAC Name: 3,8-dimethyl-2-nitroimidazo[4,5-f]quinoxaline
SYSTEMATIC NAME: 3,8-dimethyl-2-nitro-imidazo[4,5-f]quinoxaline
MOLECULAR FORMULA: C11H9N5O2
MOLECULAR WEIGHT: 243.22146
SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)[N+](=O)[O-]
Structure:
CAS RN: 1207-81-4
CAS Name: 4-chloro-2-methyl-6-nitroquinoline
OPENEYE Name: 4-chloro-2-methyl-6-nitro-quinoline
IUPAC Name: 4-chloro-2-methyl-6-nitroquinoline
SYSTEMATIC NAME: 4-chloranyl-2-methyl-6-nitro-quinoline
MOLECULAR FORMULA: C10H7ClN2O2
MOLECULAR WEIGHT: 222.62778
SMILES: CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=C1)Cl
Structure:
CAS RN: 55040-11-4
CAS Name: 2-(4-quinazolinylamino)acetate
OPENEYE Name: 2-(quinazolin-4-ylamino)acetate
IUPAC Name: 2-(quinazolin-4-ylamino)acetate
SYSTEMATIC NAME: 2-(quinazolin-4-ylamino)ethanoate
MOLECULAR FORMULA: C10H8N3O2-
MOLECULAR WEIGHT: 202.18942
SMILES: C1=CC=C2C(=C1)C(=NC=N2)NCC(=O)[O-]
Structure:
CAS RN: 98027-21-5
CAS Name: 2-amino-4-thiazolecarbonitrile
OPENEYE Name: 2-aminothiazole-4-carbonitrile
IUPAC Name: 2-amino-1,3-thiazole-4-carbonitrile
SYSTEMATIC NAME: 2-azanyl-1,3-thiazole-4-carbonitrile
MOLECULAR FORMULA: C4H3N3S
MOLECULAR WEIGHT: 125.15172
SMILES: C1=C(N=C(S1)N)C#N
Structure:
CAS RN: 82654-98-6
CAS Name: 4-(butoxymethyl)-2-methoxyphenol
OPENEYE Name: 4-(butoxymethyl)-2-methoxy-phenol
IUPAC Name: 4-(butoxymethyl)-2-methoxyphenol
SYSTEMATIC NAME: 4-(butoxymethyl)-2-methoxy-phenol
MOLECULAR FORMULA: C12H18O3
MOLECULAR WEIGHT: 210.26952
SMILES: CCCCOCC1=CC(=C(C=C1)O)OC
Structure:
CAS RN: 352534-81-7
CAS Name: (3-butoxyphenyl)boronic acid
OPENEYE Name: (3-butoxyphenyl)boronic acid
IUPAC Name: (3-butoxyphenyl)boronic acid
SYSTEMATIC NAME: (3-butoxyphenyl)boronic acid
MOLECULAR FORMULA: C10H15BO3
MOLECULAR WEIGHT: 194.0353
SMILES: B(C1=CC(=CC=C1)OCCCC)(O)O
Structure:
CAS RN: 91129-69-0
CAS Name: (2-butoxyphenyl)boronic acid
OPENEYE Name: (2-butoxyphenyl)boronic acid
IUPAC Name: (2-butoxyphenyl)boronic acid
SYSTEMATIC NAME: (2-butoxyphenyl)boronic acid
MOLECULAR FORMULA: C10H15BO3
MOLECULAR WEIGHT: 194.0353
SMILES: B(C1=CC=CC=C1OCCCC)(O)O
Structure:
CAS RN: 352534-80-6
CAS Name: (2,4,5-trimethylphenyl)boronic acid
OPENEYE Name: (2,4,5-trimethylphenyl)boronic acid
IUPAC Name: (2,4,5-trimethylphenyl)boronic acid
SYSTEMATIC NAME: (2,4,5-trimethylphenyl)boronic acid
MOLECULAR FORMULA: C9H13BO2
MOLECULAR WEIGHT: 164.00932
SMILES: B(C1=CC(=C(C=C1C)C)C)(O)O
Structure:
CAS RN: 85050-00-6
CAS Name: 5-[[4-[3,5-bis(methoxycarbonyl)anilino]-1,4-dioxobutyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl 5-[[4-[3,5-bis(methoxycarbonyl)anilino]-4-oxo-butanoyl]amino]benzene-1,3-dicarboxylate
IUPAC Name: dimethyl 5-[[4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobutanoyl]amino]benzene-1,3-dicarboxylate
SYSTEMATIC NAME: dimethyl 5-[[4-[[3,5-bis(methoxycarbonyl)phenyl]amino]-4-oxidanylidene-butanoyl]amino]benzene-1,3-dicarboxylate
MOLECULAR FORMULA: C24H24N2O10
MOLECULAR WEIGHT: 500.45476
SMILES: COC(=O)C1=CC(=CC(=C1)NC(=O)CCC(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC)C(=O)OC
Structure:
CAS RN: 6229-22-7
CAS Name: 4-nitro-N-(2H-tetrazol-5-yl)benzamide
OPENEYE Name: 4-nitro-N-(2H-tetrazol-5-yl)benzamide
IUPAC Name: 4-nitro-N-(2H-tetrazol-5-yl)benzamide
SYSTEMATIC NAME: 4-nitro-N-(2H-1,2,3,4-tetrazol-5-yl)benzamide
MOLECULAR FORMULA: C8H6N6O3
MOLECULAR WEIGHT: 234.17164
SMILES: C1=CC(=CC=C1C(=O)NC2=NNN=N2)[N+](=O)[O-]
Structure:
CAS RN: 77484-99-2
CAS Name: 4H-furo[3,2-b]pyrrole-5-carboxylic acid methyl ester
OPENEYE Name: methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
IUPAC Name: methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
SYSTEMATIC NAME: methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
MOLECULAR FORMULA: C8H7NO3
MOLECULAR WEIGHT: 165.14608
SMILES: COC(=O)C1=CC2=C(N1)C=CO2
Structure:
CAS RN: 6210-71-5
CAS Name: 2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
OPENEYE Name: 2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
IUPAC Name: 2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SYSTEMATIC NAME: 2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
MOLECULAR FORMULA: C19H15ClN2O4S
MOLECULAR WEIGHT: 402.8514
SMILES: C1CN(CC2=C(C3=CC=CC=C3N=C21)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)Cl
Structure:
CAS RN: 362703-48-8
CAS Name: piperidine-1,2-dicarboxylic acid O1-tert-butyl ester O2-ethyl ester
OPENEYE Name: O1-tert-butyl O2-ethyl piperidine-1,2-dicarboxylate
IUPAC Name: 1-O-tert-butyl 2-O-ethyl piperidine-1,2-dicarboxylate
SYSTEMATIC NAME: O1-tert-butyl O2-ethyl piperidine-1,2-dicarboxylate
MOLECULAR FORMULA: C13H23NO4
MOLECULAR WEIGHT: 257.32602
SMILES: CCOC(=O)C1CCCCN1C(=O)OC(C)(C)C
Structure:
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