CAS RN: 196109-17-8
CAS Name: benzene-1,2,4-tricarboxylic acid tris(4-ethenoxybutyl) ester
OPENEYE Name: tris(4-vinyloxybutyl) benzene-1,2,4-tricarboxylate
IUPAC Name: tris(4-ethenoxybutyl) benzene-1,2,4-tricarboxylate
SYSTEMATIC NAME: tris(4-ethenoxybutyl) benzene-1,2,4-tricarboxylate
MOLECULAR FORMULA: C27H36O9
MOLECULAR WEIGHT: 504.56934
SMILES: C=COCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCOC=C)C(=O)OCCCCOC=C
Structure:
CAS RN: 894426-57-4
CAS Name: benzene-1,2,4-tricarboxylic acid tris(4-ethenoxybutyl) ester
OPENEYE Name: tris(4-vinyloxybutyl) benzene-1,2,4-tricarboxylate
IUPAC Name: tris(4-ethenoxybutyl) benzene-1,2,4-tricarboxylate
SYSTEMATIC NAME: tris(4-ethenoxybutyl) benzene-1,2,4-tricarboxylate
MOLECULAR FORMULA: C27H36O9
MOLECULAR WEIGHT: 504.56934
SMILES: C=COCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCOC=C)C(=O)OCCCCOC=C
Structure:
CAS RN: 13498-14-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: Cl4O3P2
MOLECULAR WEIGHT: 251.757722
SMILES: O=P(OP(=O)(Cl)Cl)(Cl)Cl
Structure:
CAS RN: 68969-82-4
CAS Name: 3-(3-aminophenyl)propanoate
OPENEYE Name: 3-(3-aminophenyl)propanoate
IUPAC Name: 3-(3-aminophenyl)propanoate
SYSTEMATIC NAME: 3-(3-aminophenyl)propanoate
MOLECULAR FORMULA: C9H10NO2-
MOLECULAR WEIGHT: 164.1812
SMILES: C1=CC(=CC(=C1)N)CCC(=O)[O-]
Structure:
CAS RN: 237429-33-3
CAS Name: (4-mercaptophenyl)boronic acid
OPENEYE Name: (4-sulfanylphenyl)boronic acid
IUPAC Name: (4-sulfanylphenyl)boronic acid
SYSTEMATIC NAME: (4-sulfanylphenyl)boronic acid
MOLECULAR FORMULA: C6H7BO2S
MOLECULAR WEIGHT: 153.99458
SMILES: B(C1=CC=C(C=C1)S)(O)O
Structure:
CAS RN: 4181-01-5
CAS Name: 5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
OPENEYE Name: 5-azido-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4-diol
IUPAC Name: 5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
SYSTEMATIC NAME: 5-azido-6-(hydroxymethyl)-2-methoxy-oxane-3,4-diol
MOLECULAR FORMULA: C7H13N3O5
MOLECULAR WEIGHT: 219.19522
SMILES: COC1C(C(C(C(O1)CO)N=[N+]=[N-])O)O
Structure:
CAS RN: 34086-70-9
CAS Name: 7-methoxy-2,3-dihydropyrrolo[3,2-b]quinoline-1-carboxylic acid ethyl ester
OPENEYE Name: ethyl 7-methoxy-2,3-dihydropyrrolo[3,2-b]quinoline-1-carboxylate
IUPAC Name: ethyl 7-methoxy-2,3-dihydropyrrolo[3,2-b]quinoline-1-carboxylate
SYSTEMATIC NAME: ethyl 7-methoxy-2,3-dihydropyrrolo[3,2-b]quinoline-1-carboxylate
MOLECULAR FORMULA: C15H16N2O3
MOLECULAR WEIGHT: 272.29914
SMILES: CCOC(=O)N1CCC2=C1C=C3C=C(C=CC3=N2)OC
Structure:
CAS RN: 35124-90-4
CAS Name: 5-diazonio-4-methoxy-2-oxo-3,4-dihydro-1H-pyrimidin-6-olate
OPENEYE Name: 5-diazonio-4-methoxy-2-oxo-3,4-dihydro-1H-pyrimidin-6-olate
IUPAC Name: 5-diazonio-4-methoxy-2-oxo-3,4-dihydro-1H-pyrimidin-6-olate
SYSTEMATIC NAME: 5-diazonio-4-methoxy-2-oxidanylidene-3,4-dihydro-1H-pyrimidin-6-olate
MOLECULAR FORMULA: C5H6N4O3
MOLECULAR WEIGHT: 170.12614
SMILES: COC1C(=C(NC(=O)N1)[O-])[N+]#N
Structure:
CAS RN: 59440-80-1
CAS Name: 4-[[anilino(sulfanylidene)methyl]amino]benzoic acid 2-(diethylamino)ethyl ester
OPENEYE Name: 2-(diethylamino)ethyl 4-(phenylcarbamothioylamino)benzoate
IUPAC Name: 2-(diethylamino)ethyl 4-(phenylcarbamothioylamino)benzoate
SYSTEMATIC NAME: 2-(diethylamino)ethyl 4-(phenylcarbamothioylamino)benzoate
MOLECULAR FORMULA: C20H25N3O2S
MOLECULAR WEIGHT: 371.4964
SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2
Structure:
CAS RN: 941-90-2
CAS Name: 2-amino-3-methyl-4-pteridinone
OPENEYE Name: 2-amino-3-methyl-pteridin-4-one
IUPAC Name: 2-amino-3-methylpteridin-4-one
SYSTEMATIC NAME: 2-azanyl-3-methyl-pteridin-4-one
MOLECULAR FORMULA: C7H7N5O
MOLECULAR WEIGHT: 177.16338
SMILES: CN1C(=O)C2=NC=CN=C2N=C1N
Structure:
CAS RN: 91983-78-7
CAS Name: 1-amino-3-(2-methyl-4-oxopentan-2-yl)thiourea
OPENEYE Name: 1-amino-3-(1,1-dimethyl-3-oxo-butyl)thiourea
IUPAC Name: 1-amino-3-(2-methyl-4-oxopentan-2-yl)thiourea
SYSTEMATIC NAME: 1-azanyl-3-(2-methyl-4-oxidanylidene-pentan-2-yl)thiourea
MOLECULAR FORMULA: C7H15N3OS
MOLECULAR WEIGHT: 189.2785
SMILES: CC(=O)CC(C)(C)NC(=S)NN
Structure:
CAS RN: 97603-94-6
CAS Name: [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]ammonium
OPENEYE Name: [amino-[3,5-bis(trifluoromethyl)phenyl]methylene]ammonium
IUPAC Name: [amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium
SYSTEMATIC NAME: [azanyl-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium
MOLECULAR FORMULA: C9H7F6N2+
MOLECULAR WEIGHT: 257.155699
SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=[NH2+])N
Structure:
CAS RN: 3173-10-2
CAS Name: 5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
OPENEYE Name: 5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
IUPAC Name: 5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
SYSTEMATIC NAME: 5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
MOLECULAR FORMULA: C3H2N4S2
MOLECULAR WEIGHT: 158.20478
SMILES: C1=NN=C2N1NC(=S)S2
Structure:
CAS RN: 6972-30-1
CAS Name: 9-cyclopropyl-3H-purine-6-thione
OPENEYE Name: 9-cyclopropyl-3H-purine-6-thione
IUPAC Name: 9-cyclopropyl-3H-purine-6-thione
SYSTEMATIC NAME: 9-cyclopropyl-3H-purine-6-thione
MOLECULAR FORMULA: C8H8N4S
MOLECULAR WEIGHT: 192.24092
SMILES: C1CC1N2C=NC3=C2NC=NC3=S
Structure:
CAS RN: 52493-35-3
CAS Name: 2-cyano-N-propylacetamide
OPENEYE Name: 2-cyano-N-propyl-acetamide
IUPAC Name: 2-cyano-N-propylacetamide
SYSTEMATIC NAME: 2-cyano-N-propyl-ethanamide
MOLECULAR FORMULA: C6H10N2O
MOLECULAR WEIGHT: 126.1564
SMILES: CCCNC(=O)CC#N
Structure:
CAS RN: 54980-96-0
CAS Name: 2-(2-ethyl-1-benzimidazolyl)acetate
OPENEYE Name: 2-(2-ethylbenzimidazol-1-yl)acetate
IUPAC Name: 2-(2-ethylbenzimidazol-1-yl)acetate
SYSTEMATIC NAME: 2-(2-ethylbenzimidazol-1-yl)ethanoate
MOLECULAR FORMULA: C11H11N2O2-
MOLECULAR WEIGHT: 203.21724
SMILES: CCC1=NC2=CC=CC=C2N1CC(=O)[O-]
Structure:
CAS RN: 109162-29-0
CAS Name: 1-(phenylmethyl)-4-azepanol
OPENEYE Name: 1-benzylazepan-4-ol
IUPAC Name: 1-benzylazepan-4-ol
SYSTEMATIC NAME: 1-(phenylmethyl)azepan-4-ol
MOLECULAR FORMULA: C13H19NO
MOLECULAR WEIGHT: 205.29606
SMILES: C1CC(CCN(C1)CC2=CC=CC=C2)O
Structure:
CAS RN: 35186-98-2
CAS Name: 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
OPENEYE Name: 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Name: 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SYSTEMATIC NAME: 7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
MOLECULAR FORMULA: C10H11NO3
MOLECULAR WEIGHT: 193.19924
SMILES: C1C(NCC2=C1C=CC(=C2)O)C(=O)O
Structure:
CAS RN: 91843-18-4
CAS Name: 4-(3-aminophenyl)butanoic acid
OPENEYE Name: 4-(3-aminophenyl)butanoic acid
IUPAC Name: 4-(3-aminophenyl)butanoic acid
SYSTEMATIC NAME: 4-(3-aminophenyl)butanoic acid
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: C1=CC(=CC(=C1)N)CCCC(=O)O
Structure:
CAS RN: 6301-05-9
CAS Name: 2-hydrazinyl-N-[(5-nitro-2-furanyl)methylidene]-2-oxoacetamide
OPENEYE Name: 2-hydrazino-N-[(5-nitro-2-furyl)methylene]-2-oxo-acetamide
IUPAC Name: 2-hydrazinyl-N-[(5-nitrofuran-2-yl)methylidene]-2-oxoacetamide
SYSTEMATIC NAME: 2-diazanyl-N-[(5-nitrofuran-2-yl)methylidene]-2-oxidanylidene-ethanamide
MOLECULAR FORMULA: C7H6N4O5
MOLECULAR WEIGHT: 226.14634
SMILES: C1=C(OC(=C1)[N+](=O)[O-])C=NC(=O)C(=O)NN
Structure:
CAS RN: 10192-85-5
CAS Name: potassium 2-propenoate
OPENEYE Name: potassium prop-2-enoate
IUPAC Name: potassium prop-2-enoate
SYSTEMATIC NAME: potassium prop-2-enoate
MOLECULAR FORMULA: C3H3KO2
MOLECULAR WEIGHT: 110.15302
SMILES: C=CC(=O)[O-].[K+]
Structure:
CAS RN: 123210-63-9
CAS Name: potassium 2-propenoate
OPENEYE Name: potassium prop-2-enoate
IUPAC Name: potassium prop-2-enoate
SYSTEMATIC NAME: potassium prop-2-enoate
MOLECULAR FORMULA: C3H3KO2
MOLECULAR WEIGHT: 110.15302
SMILES: C=CC(=O)[O-].[K+]
Structure:
CAS RN: 124740-96-1
CAS Name: potassium 2-propenoate
OPENEYE Name: potassium prop-2-enoate
IUPAC Name: potassium prop-2-enoate
SYSTEMATIC NAME: potassium prop-2-enoate
MOLECULAR FORMULA: C3H3KO2
MOLECULAR WEIGHT: 110.15302
SMILES: C=CC(=O)[O-].[K+]
Structure:
CAS RN: 124873-50-3
CAS Name: potassium 2-propenoate
OPENEYE Name: potassium prop-2-enoate
IUPAC Name: potassium prop-2-enoate
SYSTEMATIC NAME: potassium prop-2-enoate
MOLECULAR FORMULA: C3H3KO2
MOLECULAR WEIGHT: 110.15302
SMILES: C=CC(=O)[O-].[K+]
Structure:
CAS RN: 126123-82-8
CAS Name: potassium 2-propenoate
OPENEYE Name: potassium prop-2-enoate
IUPAC Name: potassium prop-2-enoate
SYSTEMATIC NAME: potassium prop-2-enoate
MOLECULAR FORMULA: C3H3KO2
MOLECULAR WEIGHT: 110.15302
SMILES: C=CC(=O)[O-].[K+]
Structure:
CAS RN: 3466-82-8
CAS Name: 2-phenylazepane
OPENEYE Name: 2-phenylazepane
IUPAC Name: 2-phenylazepane
SYSTEMATIC NAME: 2-phenylazepane
MOLECULAR FORMULA: C12H17N
MOLECULAR WEIGHT: 175.27008
SMILES: C1CCC(NCC1)C2=CC=CC=C2
Structure:
CAS RN: 117162-85-3
CAS Name: 1-isocyanato-4-methoxy-2-nitrobenzene
OPENEYE Name: 1-isocyanato-4-methoxy-2-nitro-benzene
IUPAC Name: 1-isocyanato-4-methoxy-2-nitrobenzene
SYSTEMATIC NAME: 1-isocyanato-4-methoxy-2-nitro-benzene
MOLECULAR FORMULA: C8H6N2O4
MOLECULAR WEIGHT: 194.14424
SMILES: COC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-]
Structure:
CAS RN: 6686-02-8
CAS Name: 2-[[2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-phenylpropanoic acid
OPENEYE Name: 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: 2-[[2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C20H21N3O3
MOLECULAR WEIGHT: 351.39904
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N
Structure:
CAS RN: 64179-01-7
CAS Name: 7-acenaphthyleno[2,1-b]quinoxalin-7-iumylazanide
OPENEYE Name: acenaphthyleno[2,1-b]quinoxalin-7-ium-7-ylazanide
IUPAC Name: acenaphthyleno[2,1-b]quinoxalin-7-ium-7-ylazanide
SYSTEMATIC NAME: acenaphthyleno[2,1-b]quinoxalin-7-ium-7-ylazanide
MOLECULAR FORMULA: C18H11N3
MOLECULAR WEIGHT: 269.30004
SMILES: C1=CC=C2C(=C1)N=C3C4=CC=CC5=C4C(=CC=C5)C3=[N+]2[NH-]
Structure:
CAS RN: 37615-53-5
CAS Name: N-hexyl-N-methyl-1-hexanamine
OPENEYE Name: N-hexyl-N-methyl-hexan-1-amine
IUPAC Name: N-hexyl-N-methylhexan-1-amine
SYSTEMATIC NAME: N-hexyl-N-methyl-hexan-1-amine
MOLECULAR FORMULA: C13H29N
MOLECULAR WEIGHT: 199.37606
SMILES: CCCCCCN(C)CCCCCC
Structure:
CAS RN: 87170-67-0
CAS Name: 1-(2-adamantyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
OPENEYE Name: 1-(2-adamantyl)-3-(1,1,3,3-tetramethylbutyl)thiourea
IUPAC Name: 1-(2-adamantyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SYSTEMATIC NAME: 1-(2-adamantyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
MOLECULAR FORMULA: C19H34N2S
MOLECULAR WEIGHT: 322.55166
SMILES: CC(C)(C)CC(C)(C)NC(=S)NC1C2CC3CC(C2)CC1C3
Structure:
CAS RN: 93409-01-9
CAS Name: 6-[[6-chloro-2-(methylthio)-4-pyrimidinyl]thio]-7H-purin-2-amine
OPENEYE Name: 6-(6-chloro-2-methylsulfanyl-pyrimidin-4-yl)sulfanyl-7H-purin-2-amine
IUPAC Name: 6-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-7H-purin-2-amine
SYSTEMATIC NAME: 6-(6-chloranyl-2-methylsulfanyl-pyrimidin-4-yl)sulfanyl-7H-purin-2-amine
MOLECULAR FORMULA: C10H8ClN7S2
MOLECULAR WEIGHT: 325.80042
SMILES: CSC1=NC(=CC(=N1)Cl)SC2=NC(=NC3=C2NC=N3)N
Structure:
CAS RN: 421-52-3
CAS Name: 2,2,2-trifluoroethanethioamide
OPENEYE Name: 2,2,2-trifluorothioacetamide
IUPAC Name: 2,2,2-trifluoroethanethioamide
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)ethanethioamide
MOLECULAR FORMULA: C2H2F3NS
MOLECULAR WEIGHT: 129.10419
SMILES: C(=S)(C(F)(F)F)N
Structure:
CAS RN: 208659-18-1
CAS Name: 2-acetamido-5-iodobenzoic acid methyl ester
OPENEYE Name: methyl 2-acetamido-5-iodo-benzoate
IUPAC Name: methyl 2-acetamido-5-iodobenzoate
SYSTEMATIC NAME: methyl 2-acetamido-5-iodanyl-benzoate
MOLECULAR FORMULA: C10H10INO3
MOLECULAR WEIGHT: 319.09577
SMILES: CC(=O)NC1=C(C=C(C=C1)I)C(=O)OC
Structure:
CAS RN: 102029-74-3
CAS Name: 2-[[[1-[2-[[2-[[2-[[[1-[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid
OPENEYE Name: 2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid
IUPAC Name: 2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SYSTEMATIC NAME: 2-[[1-[2-[[2-[[2-[[1-[2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoic acid
MOLECULAR FORMULA: C44H61N7O11
MOLECULAR WEIGHT: 863.99544
SMILES: CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N
Structure:
CAS RN: 92545-66-9
CAS Name: 2-amino-6-(3-methylanilino)-1H-pyrimidine-4-thione
OPENEYE Name: 2-amino-6-(3-methylanilino)-1H-pyrimidine-4-thione
IUPAC Name: 2-amino-6-(3-methylanilino)-1H-pyrimidine-4-thione
SYSTEMATIC NAME: 2-azanyl-6-[(3-methylphenyl)amino]-1H-pyrimidine-4-thione
MOLECULAR FORMULA: C11H12N4S
MOLECULAR WEIGHT: 232.30478
SMILES: CC1=CC(=CC=C1)NC2=CC(=S)N=C(N2)N
Structure:
CAS RN: 6466-24-6
CAS Name: 1,3-dimethyl-8-(octylthio)-7H-purine-2,6-dithione
OPENEYE Name: 1,3-dimethyl-8-octylsulfanyl-7H-purine-2,6-dithione
IUPAC Name: 1,3-dimethyl-8-octylsulfanyl-7H-purine-2,6-dithione
SYSTEMATIC NAME: 1,3-dimethyl-8-octylsulfanyl-7H-purine-2,6-dithione
MOLECULAR FORMULA: C15H24N4S3
MOLECULAR WEIGHT: 356.57286
SMILES: CCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C
Structure:
CAS RN: 16976-09-3
CAS Name: 9-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
OPENEYE Name: 9-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
IUPAC Name: 9-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
SYSTEMATIC NAME: 9-[4-(hydroxymethyl)-2,3-bis(oxidanyl)cyclopentyl]-3H-purine-6-thione
MOLECULAR FORMULA: C11H14N4O3S
MOLECULAR WEIGHT: 282.31886
SMILES: C1C(C(C(C1N2C=NC3=C2NC=NC3=S)O)O)CO
Structure:
CAS RN: 60789-54-0
CAS Name: 4-bromobutoxymethylbenzene
OPENEYE Name: 4-bromobutoxymethylbenzene
IUPAC Name: 4-bromobutoxymethylbenzene
SYSTEMATIC NAME: 4-bromanylbutoxymethylbenzene
MOLECULAR FORMULA: C11H15BrO
MOLECULAR WEIGHT: 243.1402
SMILES: C1=CC=C(C=C1)COCCCCBr
Structure:
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