CAS RN: 5351-75-7
CAS Name: 2-[ethyl(nitroso)amino]acetic acid
OPENEYE Name: 2-[ethyl(nitroso)amino]acetic acid
IUPAC Name: 2-[ethyl(nitroso)amino]acetic acid
SYSTEMATIC NAME: 2-[ethyl(nitroso)amino]ethanoic acid
MOLECULAR FORMULA: C4H8N2O3
MOLECULAR WEIGHT: 132.11792
SMILES: CCN(CC(=O)O)N=O
Structure:
CAS RN: 40876-94-6
CAS Name: 1-ethyl-2-methylindole
OPENEYE Name: 1-ethyl-2-methyl-indole
IUPAC Name: 1-ethyl-2-methylindole
SYSTEMATIC NAME: 1-ethyl-2-methyl-indole
MOLECULAR FORMULA: C11H13N
MOLECULAR WEIGHT: 159.22762
SMILES: CCN1C(=CC2=CC=CC=C21)C
Structure:
CAS RN: 40775-86-8
CAS Name: 5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
OPENEYE Name: 5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Name: 5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SYSTEMATIC NAME: 5-methyl-7-oxidanylidene-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
MOLECULAR FORMULA: C7H6N4O3
MOLECULAR WEIGHT: 194.14754
SMILES: CC1=CC(=O)N2C(=N1)N=C(N2)C(=O)O
Structure:
CAS RN: 53483-12-8
CAS Name: benzoic acid (4-carbamimidoylphenyl) ester
OPENEYE Name: (4-carbamimidoylphenyl) benzoate
IUPAC Name: (4-carbamimidoylphenyl) benzoate
SYSTEMATIC NAME: (4-carbamimidoylphenyl) benzoate
MOLECULAR FORMULA: C14H12N2O2
MOLECULAR WEIGHT: 240.25728
SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N
Structure:
CAS RN: 53466-45-8
CAS Name: 1,1,2,2-tetrafluoropropane
OPENEYE Name: 1,1,2,2-tetrafluoropropane
IUPAC Name: 1,1,2,2-tetrafluoropropane
SYSTEMATIC NAME: 1,1,2,2-tetrakis(fluoranyl)propane
MOLECULAR FORMULA: C3H4F4
MOLECULAR WEIGHT: 116.057473
SMILES: CC(C(F)F)(F)F
Structure:
CAS RN: 857209-81-5
CAS Name: ammonium dimethoxy-oxido-sulfanylidenephosphorane
OPENEYE Name: ammonium dimethoxy-oxido-thioxo-$l^{5}-phosphane
IUPAC Name: azanium dimethoxy-oxido-sulfanylidene-$l^{5}-phosphane
SYSTEMATIC NAME: azanium dimethoxy-oxidanidyl-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C2H10NO3PS
MOLECULAR WEIGHT: 159.144461
SMILES: COP(=S)([O-])OC.[NH4+]
Structure:
CAS RN: 40628-77-1
CAS Name: acetic acid 1-phenylhexan-2-yl ester
OPENEYE Name: 1-benzylpentyl acetate
IUPAC Name: 1-phenylhexan-2-yl acetate
SYSTEMATIC NAME: 1-phenylhexan-2-yl ethanoate
MOLECULAR FORMULA: C14H20O2
MOLECULAR WEIGHT: 220.3074
SMILES: CCCCC(CC1=CC=CC=C1)OC(=O)C
Structure:
CAS RN: 109578-44-1
CAS Name: disodium oxirane-2,3-dicarboxylate
OPENEYE Name: disodium oxirane-2,3-dicarboxylate
IUPAC Name: disodium oxirane-2,3-dicarboxylate
SYSTEMATIC NAME: disodium oxirane-2,3-dicarboxylate
MOLECULAR FORMULA: C4H2Na2O5
MOLECULAR WEIGHT: 176.03522
SMILES: C1(C(O1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
Structure:
CAS RN: 11031-29-1
CAS Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
OPENEYE Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
IUPAC Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-bis(oxidanyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C34H34O13
MOLECULAR WEIGHT: 650.62596
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7C(O6)COC(O7)C8=CC=CC=C8)O)O
Structure:
CAS RN: 160784-29-2
CAS Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
OPENEYE Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
IUPAC Name: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-bis(oxidanyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C34H34O13
MOLECULAR WEIGHT: 650.62596
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7C(O6)COC(O7)C8=CC=CC=C8)O)O
Structure:
CAS RN: 40530-01-6
CAS Name: 2-propenenitrile; 2-propenoic acid; 2-propenoic acid 2-ethylhexyl ester; styrene
OPENEYE Name: acrylic acid; 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; styrene
IUPAC Name: 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; prop-2-enoic acid; styrene
SYSTEMATIC NAME: ethenylbenzene; 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; prop-2-enoic acid
MOLECULAR FORMULA: C25H35NO4
MOLECULAR WEIGHT: 413.5497
SMILES: CCCCC(CC)COC(=O)C=C.C=CC#N.C=CC1=CC=CC=C1.C=CC(=O)O
Structure:
CAS RN: 89233-58-9
CAS Name: 2-propenenitrile; 2-propenoic acid; 2-propenoic acid 2-ethylhexyl ester; styrene
OPENEYE Name: acrylic acid; 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; styrene
IUPAC Name: 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; prop-2-enoic acid; styrene
SYSTEMATIC NAME: ethenylbenzene; 2-ethylhexyl prop-2-enoate; prop-2-enenitrile; prop-2-enoic acid
MOLECULAR FORMULA: C25H35NO4
MOLECULAR WEIGHT: 413.5497
SMILES: CCCCC(CC)COC(=O)C=C.C=CC#N.C=CC1=CC=CC=C1.C=CC(=O)O
Structure:
CAS RN: 5340-30-7
CAS Name: (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
OPENEYE Name: (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
IUPAC Name: (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5R,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C27H30O13
MOLECULAR WEIGHT: 562.5193
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Structure:
CAS RN: 40471-09-8
CAS Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; ethane-1,2-diol; hexanedioic acid; terephthalic acid
OPENEYE Name: adipic acid; 2,2-dimethylpropane-1,3-diol; ethylene glycol; isophthalic acid; terephthalic acid
IUPAC Name: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; ethane-1,2-diol; hexanedioic acid; terephthalic acid
SYSTEMATIC NAME: benzene-1,3-dicarboxylic acid; 2,2-dimethylpropane-1,3-diol; ethane-1,2-diol; hexanedioic acid; terephthalic acid
MOLECULAR FORMULA: C29H40O16
MOLECULAR WEIGHT: 644.6183
SMILES: CC(C)(CO)CO.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C(CCC(=O)O)CC(=O)O.C(CO)O
Structure:
CAS RN: 40465-45-0
CAS Name: 4-isocyanatobenzonitrile
OPENEYE Name: 4-isocyanatobenzonitrile
IUPAC Name: 4-isocyanatobenzonitrile
SYSTEMATIC NAME: 4-isocyanatobenzenecarbonitrile
MOLECULAR FORMULA: C8H4N2O
MOLECULAR WEIGHT: 144.13016
SMILES: C1=CC(=CC=C1C#N)N=C=O
Structure:
CAS RN: 42461-78-9
CAS Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(methylsulfonylmethyl)phenol hydrochloride
OPENEYE Name: 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(methylsulfonylmethyl)phenol hydrochloride
IUPAC Name: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(methylsulfonylmethyl)phenol hydrochloride
SYSTEMATIC NAME: 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(methylsulfonylmethyl)phenol hydrochloride
MOLECULAR FORMULA: C14H24ClNO4S
MOLECULAR WEIGHT: 337.86266
SMILES: CC(C)(C)NCC(C1=CC(=C(C=C1)O)CS(=O)(=O)C)O.Cl
Structure:
CAS RN: 6109-70-2
CAS Name: acetic acid 1-azabicyclo[2.2.2]octan-3-yl ester hydrochloride
OPENEYE Name: quinuclidin-3-yl acetate hydrochloride
IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride
SYSTEMATIC NAME: 1-azabicyclo[2.2.2]octan-3-yl ethanoate hydrochloride
MOLECULAR FORMULA: C9H16ClNO2
MOLECULAR WEIGHT: 205.68184
SMILES: CC(=O)OC1CN2CCC1CC2.Cl
Structure:
CAS RN: 514-50-1
CAS Name: acetic acid [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
IUPAC Name: [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SYSTEMATIC NAME: [(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-bis(bromanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate
MOLECULAR FORMULA: C29H48Br2O2
MOLECULAR WEIGHT: 588.49822
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4[C@@]3(CCC([C@H]4Br)OC(=O)C)C)Br)C
Structure:
CAS RN: 196808-45-4
CAS Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]propanoic acid
OPENEYE Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid
IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SYSTEMATIC NAME: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
MOLECULAR FORMULA: C34H30N2O5
MOLECULAR WEIGHT: 546.6124
SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5
Structure:
CAS RN: 375815-87-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H19N3O6
MOLECULAR WEIGHT: 361.34926
SMILES: C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
Structure:
CAS RN: 249296-44-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C13H13N3
MOLECULAR WEIGHT: 211.26242
SMILES: C1C2CNCC1C3=CC4=NC=CN=C4C=C23
Structure:
CAS RN: 5794-13-8
CAS Name: (2S)-2,4-diamino-4-oxobutanoic acid hydrate
OPENEYE Name: (2S)-2,4-diamino-4-oxo-butanoic acid hydrate
IUPAC Name: (2S)-2,4-diamino-4-oxobutanoic acid hydrate
SYSTEMATIC NAME: (2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid hydrate
MOLECULAR FORMULA: C4H10N2O4
MOLECULAR WEIGHT: 150.1332
SMILES: C([C@@H](C(=O)O)N)C(=O)N.O
Structure:
CAS RN: 79989-27-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H32ClNO3
MOLECULAR WEIGHT: 454.00088
SMILES: CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CCC4=CC=CC=C4)C=CC(=C3O)OC.Cl
Structure:
CAS RN: 45086-03-1
CAS Name: 2-butyl-1-(diaminomethylidene)-3-ethylguanidine
OPENEYE Name: 2-butyl-1-(diaminomethylene)-3-ethyl-guanidine
IUPAC Name: 2-butyl-1-(diaminomethylidene)-3-ethylguanidine
SYSTEMATIC NAME: 1-[bis(azanyl)methylidene]-2-butyl-3-ethyl-guanidine
MOLECULAR FORMULA: C8H19N5
MOLECULAR WEIGHT: 185.26996
SMILES: CCCCN=C(NCC)N=C(N)N
Structure:
CAS RN: 53597-26-5
CAS Name: 2-butyl-1-(diaminomethylidene)-3-ethylguanidine hydrochloride
OPENEYE Name: 2-butyl-1-(diaminomethylene)-3-ethyl-guanidine hydrochloride
IUPAC Name: 2-butyl-1-(diaminomethylidene)-3-ethylguanidine hydrochloride
SYSTEMATIC NAME: 1-[bis(azanyl)methylidene]-2-butyl-3-ethyl-guanidine hydrochloride
MOLECULAR FORMULA: C8H20ClN5
MOLECULAR WEIGHT: 221.7309
SMILES: CCCCN=C(NCC)N=C(N)N.Cl
Structure:
CAS RN: 37178-37-3
CAS Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
IUPAC Name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SYSTEMATIC NAME: ethyl (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
MOLECULAR FORMULA: C11H15NO4
MOLECULAR WEIGHT: 225.2411
SMILES: CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N
Structure:
CAS RN: 3718-37-4
CAS Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
IUPAC Name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
SYSTEMATIC NAME: ethyl (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
MOLECULAR FORMULA: C11H15NO4
MOLECULAR WEIGHT: 225.2411
SMILES: CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N
Structure:
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