CAS RN: 180064-38-4
CAS Name: [1-hydroxy-2-(3-imidazo[1,2-a]pyridinyl)-1-phosphonoethyl]phosphonic acid
OPENEYE Name: (1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphono-ethyl)phosphonic acid
IUPAC Name: (1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid
SYSTEMATIC NAME: (2-imidazo[1,2-a]pyridin-3-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic acid
MOLECULAR FORMULA: C9H12N2O7P2
MOLECULAR WEIGHT: 322.148302
SMILES: C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 108616-42-8
CAS Name: 5-chloro-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
OPENEYE Name: 5-chloro-4-[(3-ethoxy-4-methoxy-phenyl)methylamino]-1H-pyridazin-6-one
IUPAC Name: 5-chloro-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
SYSTEMATIC NAME: 5-chloranyl-4-[(3-ethoxy-4-methoxy-phenyl)methylamino]-1H-pyridazin-6-one
MOLECULAR FORMULA: C14H16ClN3O3
MOLECULAR WEIGHT: 309.74814
SMILES: CCOC1=C(C=CC(=C1)CNC2=C(C(=O)NN=C2)Cl)OC
Structure:
CAS RN: 127648-30-0
CAS Name: (5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C15H18FNO2
MOLECULAR WEIGHT: 263.307323
SMILES: COC(=O)C1[C@H]2CCC(N2)CC1C3=CC=C(C=C3)F
Structure:
CAS RN: 108612-39-1
CAS Name: 6,7-dimethoxy-2-[2-(trifluoromethyl)phenyl]-4H-1-benzothiopyran
OPENEYE Name: 6,7-dimethoxy-2-[2-(trifluoromethyl)phenyl]-4H-thiochromene
IUPAC Name: 6,7-dimethoxy-2-[2-(trifluoromethyl)phenyl]-4H-thiochromene
SYSTEMATIC NAME: 6,7-dimethoxy-2-[2-(trifluoromethyl)phenyl]-4H-thiochromene
MOLECULAR FORMULA: C18H15F3O2S
MOLECULAR WEIGHT: 352.37071
SMILES: COC1=C(C=C2C(=C1)CC=C(S2)C3=CC=CC=C3C(F)(F)F)OC
Structure:
CAS RN: 108610-78-2
CAS Name: 2-(4-morpholinyl)-5-pyridin-4-yl-3-pyridinecarbonitrile
OPENEYE Name: 2-morpholino-5-(4-pyridyl)pyridine-3-carbonitrile
IUPAC Name: 2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
SYSTEMATIC NAME: 2-morpholin-4-yl-5-pyridin-4-yl-pyridine-3-carbonitrile
MOLECULAR FORMULA: C15H14N4O
MOLECULAR WEIGHT: 266.29786
SMILES: C1COCCN1C2=NC=C(C=C2C#N)C3=CC=NC=C3
Structure:
CAS RN: 127628-91-5
CAS Name: 3-amino-6-chloro-N-(diaminomethylidene)-5-(1-piperazinyl)-2-pyrazinecarboxamide
OPENEYE Name: 3-amino-6-chloro-N-(diaminomethylene)-5-piperazin-1-yl-pyrazine-2-carboxamide
IUPAC Name: 3-amino-6-chloro-N-(diaminomethylidene)-5-piperazin-1-ylpyrazine-2-carboxamide
SYSTEMATIC NAME: 3-azanyl-N-[bis(azanyl)methylidene]-6-chloranyl-5-piperazin-1-yl-pyrazine-2-carboxamide
MOLECULAR FORMULA: C10H15ClN8O
MOLECULAR WEIGHT: 298.7321
SMILES: C1CN(CCN1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N
Structure:
CAS RN: 108605-53-4
CAS Name: 5-(1-indolylmethyl)imidazolidine-2,4-dione
OPENEYE Name: 5-(indol-1-ylmethyl)imidazolidine-2,4-dione
IUPAC Name: 5-(indol-1-ylmethyl)imidazolidine-2,4-dione
SYSTEMATIC NAME: 5-(indol-1-ylmethyl)imidazolidine-2,4-dione
MOLECULAR FORMULA: C12H11N3O2
MOLECULAR WEIGHT: 229.23464
SMILES: C1=CC=C2C(=C1)C=CN2CC3C(=O)NC(=O)N3
Structure:
CAS RN: 127627-13-8
CAS Name: (2S)-N-[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)-1-oxopropyl]-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-1-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[2-[[(2S)-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoyl]-1-[(2S)-2-azanyl-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C31H42N10O8
MOLECULAR WEIGHT: 682.72738
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])N)C(=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=C(C=C3)O)N
Structure:
CAS RN: 108560-71-0
CAS Name: 3-(2-aminoethyl)-1H-indole-4,5-dione
OPENEYE Name: 3-(2-aminoethyl)-1H-indole-4,5-dione
IUPAC Name: 3-(2-aminoethyl)-1H-indole-4,5-dione
SYSTEMATIC NAME: 3-(2-azanylethyl)-1H-indole-4,5-dione
MOLECULAR FORMULA: C10H10N2O2
MOLECULAR WEIGHT: 190.1986
SMILES: C1=CC(=O)C(=O)C2=C1NC=C2CCN
Structure:
CAS RN: 127595-43-1
CAS Name: 3-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1-benzimidazolecarboxamide hydrochloride
OPENEYE Name: 3-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-benzimidazole-1-carboxamide hydrochloride
IUPAC Name: 3-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxobenzimidazole-1-carboxamide hydrochloride
SYSTEMATIC NAME: 3-ethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxidanylidene-benzimidazole-1-carboxamide hydrochloride
MOLECULAR FORMULA: C18H25ClN4O2
MOLECULAR WEIGHT: 364.8697
SMILES: CCN1C2=CC=CC=C2N(C1=O)C(=O)NC3CC4CCC(C3)N4C.Cl
Structure:
CAS RN: 127595-11-3
CAS Name: 3-ethyl-2-oxo-1-benzimidazolecarboxylic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester hydrochloride
OPENEYE Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-ethyl-2-oxo-benzimidazole-1-carboxylate hydrochloride
IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-ethyl-2-oxobenzimidazole-1-carboxylate hydrochloride
SYSTEMATIC NAME: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-ethyl-2-oxidanylidene-benzimidazole-1-carboxylate hydrochloride
MOLECULAR FORMULA: C18H24ClN3O3
MOLECULAR WEIGHT: 365.85446
SMILES: CCN1C2=CC=CC=C2N(C1=O)C(=O)OC3CC4CCC(C3)N4C.Cl
Structure:
CAS RN: 127572-15-0
CAS Name: [1-hydroxy-3,4-bis(1-oxohexylthio)butyl]phosphonic acid
OPENEYE Name: [3,4-bis(hexanoylsulfanyl)-1-hydroxy-butyl]phosphonic acid
IUPAC Name: [3,4-bis(hexanoylsulfanyl)-1-hydroxybutyl]phosphonic acid
SYSTEMATIC NAME: [3,4-bis(hexanoylsulfanyl)-1-oxidanyl-butyl]phosphonic acid
MOLECULAR FORMULA: C16H31O6PS2
MOLECULAR WEIGHT: 414.517501
SMILES: CCCCCC(=O)SCC(CC(O)P(=O)(O)O)SC(=O)CCCCC
Structure:
CAS RN: 127559-73-3
CAS Name: 1-[(1-azido-3-hydroxypropan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
OPENEYE Name: 1-[[1-(azidomethyl)-2-hydroxy-ethoxy]methyl]-5-methyl-pyrimidine-2,4-dione
IUPAC Name: 1-[(1-azido-3-hydroxypropan-2-yl)oxymethyl]-5-methylpyrimidine-2,4-dione
SYSTEMATIC NAME: 1-[(1-azido-3-oxidanyl-propan-2-yl)oxymethyl]-5-methyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C9H13N5O4
MOLECULAR WEIGHT: 255.23062
SMILES: CC1=CN(C(=O)NC1=O)COC(CN=[N+]=[N-])CO
Structure:
CAS RN: 127554-89-6
CAS Name: 4-ethyl-N-[2-[4-[[[[4-(hydroxymethyl)cyclohexyl]amino]-oxomethyl]sulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
OPENEYE Name: 4-ethyl-N-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
IUPAC Name: 4-ethyl-N-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
SYSTEMATIC NAME: 4-ethyl-N-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxidanylidene-2H-pyrrole-1-carboxamide
MOLECULAR FORMULA: C24H34N4O6S
MOLECULAR WEIGHT: 506.61496
SMILES: CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)CO)C
Structure:
CAS RN: 127531-18-4
CAS Name: 4-[[dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoic acid
OPENEYE Name: 4-[[dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoic acid
IUPAC Name: 4-[[dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoic acid
SYSTEMATIC NAME: 4-[[dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]methyl]benzoic acid
MOLECULAR FORMULA: C15H21NO7S2
MOLECULAR WEIGHT: 391.45974
SMILES: C1=CC(=CC=C1CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S)C(=O)O
Structure:
CAS RN: 127515-30-4
CAS Name: 2-(2-amino-2-carboxyethyl)-1-cyclopropanecarboxylic acid
OPENEYE Name: 2-(2-amino-2-carboxy-ethyl)cyclopropanecarboxylic acid
IUPAC Name: 2-(2-amino-2-carboxyethyl)cyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 2-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C7H11NO4
MOLECULAR WEIGHT: 173.16654
SMILES: C1C(C1C(=O)O)CC(C(=O)O)N
Structure:
CAS RN: 127451-69-8
CAS Name: 2-(4-hydroxyphenyl)-3-methyl-1-[6-(1-pyrrolidinyl)hexyl]-5-indolol
OPENEYE Name: 2-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylhexyl)indol-5-ol
IUPAC Name: 2-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylhexyl)indol-5-ol
SYSTEMATIC NAME: 2-(4-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylhexyl)indol-5-ol
MOLECULAR FORMULA: C25H32N2O2
MOLECULAR WEIGHT: 392.53378
SMILES: CC1=C(N(C2=C1C=C(C=C2)O)CCCCCCN3CCCC3)C4=CC=C(C=C4)O
Structure:
CAS RN: 127448-92-4
CAS Name: 4-[(2,6-dihydroxyphenyl)-oxomethyl]-3-formyl-5-hydroxybenzoic acid
OPENEYE Name: 4-(2,6-dihydroxybenzoyl)-3-formyl-5-hydroxy-benzoic acid
IUPAC Name: 4-(2,6-dihydroxybenzoyl)-3-formyl-5-hydroxybenzoic acid
SYSTEMATIC NAME: 4-[2,6-bis(oxidanyl)phenyl]carbonyl-3-methanoyl-5-oxidanyl-benzoic acid
MOLECULAR FORMULA: C15H10O7
MOLECULAR WEIGHT: 302.2357
SMILES: C1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)C(=O)O)C=O)O
Structure:
CAS RN: 127408-30-4
CAS Name: N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-phenylmethoxyacetamide
OPENEYE Name: N-benzyloxy-N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]acetamide
IUPAC Name: N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide
SYSTEMATIC NAME: N-[(3S,4S)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxy-ethanamide
MOLECULAR FORMULA: C21H22N2O4
MOLECULAR WEIGHT: 366.41038
SMILES: CC(=O)N([C@@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3
Structure:
CAS RN: 127443-58-7
CAS Name: 4-propyl-5-(4-quinolinyl)-3H-oxazol-2-one
OPENEYE Name: 4-propyl-5-(4-quinolyl)-3H-oxazol-2-one
IUPAC Name: 4-propyl-5-quinolin-4-yl-3H-1,3-oxazol-2-one
SYSTEMATIC NAME: 4-propyl-5-quinolin-4-yl-3H-1,3-oxazol-2-one
MOLECULAR FORMULA: C15H14N2O2
MOLECULAR WEIGHT: 254.28386
SMILES: CCCC1=C(OC(=O)N1)C2=CC=NC3=CC=CC=C23
Structure:
CAS RN: 107936-65-2
CAS Name: (2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[[(2S)-1-[(2S)-5-amino-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phen
OPENEYE Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino
MOLECULAR FORMULA: C43H57N9O11
MOLECULAR WEIGHT: 875.96638
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
Structure:
CAS RN: 127391-97-3
CAS Name: (2R)-2-amino-3-[(3-bromo-2,5-dihydroxyphenyl)thio]propanoic acid
OPENEYE Name: (2R)-2-amino-3-(3-bromo-2,5-dihydroxy-phenyl)sulfanyl-propanoic acid
IUPAC Name: (2R)-2-amino-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-3-[3-bromanyl-2,5-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
MOLECULAR FORMULA: C9H10BrNO4S
MOLECULAR WEIGHT: 308.149
SMILES: C1=C(C=C(C(=C1SC[C@@H](C(=O)O)N)O)Br)O
Structure:
CAS RN: 127390-77-6
CAS Name: 2-[[4-(4-morpholinyl)-6-propyl-1,3,5-triazin-2-yl]amino]ethanol
OPENEYE Name: 2-[(4-morpholino-6-propyl-1,3,5-triazin-2-yl)amino]ethanol
IUPAC Name: 2-[(4-morpholin-4-yl-6-propyl-1,3,5-triazin-2-yl)amino]ethanol
SYSTEMATIC NAME: 2-[(4-morpholin-4-yl-6-propyl-1,3,5-triazin-2-yl)amino]ethanol
MOLECULAR FORMULA: C12H21N5O2
MOLECULAR WEIGHT: 267.32744
SMILES: CCCC1=NC(=NC(=N1)NCCO)N2CCOCC2
Structure:
CAS RN: 127383-33-9
CAS Name: [(2R,3S,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-3-[[2-(methylamino)phenyl]-oxomethyl]-2-oxolanyl]methyl phosphono hydrogen phosphate
OPENEYE Name: [(2R,3S,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-3-[2-(methylamino)benzoyl]tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name: [(2R,3S,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-3-[2-(methylamino)benzoyl]oxolan-2-yl]methyl phosphono hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,5S)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-[2-(methylamino)phenyl]carbonyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
MOLECULAR FORMULA: C18H22N6O11P2
MOLECULAR WEIGHT: 560.348402
SMILES: CNC1=CC=CC=C1C(=O)[C@@]2(C[C@H](O[C@@H]2COP(=O)(O)OP(=O)(O)O)N3C=NC4=C3NC(=NC4=O)N)O
Structure:
CAS RN: 127376-94-7
CAS Name: (2R)-6-(2,4-dinitroanilino)-2-[[[(2S)-1-[2-[[(2S)-2-[[[(2S)-1-[(7-methoxy-2-oxo-1-benzopyran-3-yl)-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]hexanoic acid
OPENEYE Name: (2R)-6-(2,4-dinitroanilino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(7-methoxy-2-oxo-chromene-3-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
IUPAC Name: (2R)-6-(2,4-dinitroanilino)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SYSTEMATIC NAME: (2R)-6-[(2,4-dinitrophenyl)amino]-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(7-methoxy-2-oxidanylidene-chromen-3-yl)carbonylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]hexanoic acid
MOLECULAR FORMULA: C41H50N8O14
MOLECULAR WEIGHT: 878.8809
SMILES: CC(C)C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)C4=CC5=C(C=C(C=C5)OC)OC4=O
Structure:
CAS RN: 127356-07-4
CAS Name: 4-methoxy-2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-c]pyridine
OPENEYE Name: 4-methoxy-2-(2-methoxy-4-methylsulfinyl-phenyl)-1H-imidazo[4,5-c]pyridine
IUPAC Name: 4-methoxy-2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-c]pyridine
SYSTEMATIC NAME: 4-methoxy-2-(2-methoxy-4-methylsulfinyl-phenyl)-1H-imidazo[4,5-c]pyridine
MOLECULAR FORMULA: C15H15N3O3S
MOLECULAR WEIGHT: 317.3629
SMILES: COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CN=C3OC
Structure:
CAS RN: 107610-23-1
CAS Name: 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
OPENEYE Name: 2-(2-fluoro-4-hydroxy-5-methoxy-phenyl)acetic acid
IUPAC Name: 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
SYSTEMATIC NAME: 2-(2-fluoranyl-5-methoxy-4-oxidanyl-phenyl)ethanoic acid
MOLECULAR FORMULA: C9H9FO4
MOLECULAR WEIGHT: 200.163763
SMILES: COC1=C(C=C(C(=C1)CC(=O)O)F)O
Structure:
CAS RN: 127345-91-9
CAS Name: (2-methyl-1-imidazo[2,1-b][1,3]benzothiazolyl)methanol
OPENEYE Name: (2-methylimidazo[2,1-b][1,3]benzothiazol-1-yl)methanol
IUPAC Name: (2-methylimidazo[2,1-b][1,3]benzothiazol-1-yl)methanol
SYSTEMATIC NAME: (2-methylimidazo[2,1-b][1,3]benzothiazol-1-yl)methanol
MOLECULAR FORMULA: C11H10N2OS
MOLECULAR WEIGHT: 218.2749
SMILES: CC1=C(N2C3=CC=CC=C3SC2=N1)CO
Structure:
CAS RN: 107290-05-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H14N4O2
MOLECULAR WEIGHT: 330.34006
SMILES: C1CC2=NC3=CC=CC=C3C(=O)N2C4=NC5=CC=CC=C5C(=O)NC41
Structure:
CAS RN: 127266-56-2
CAS Name: N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-1-adamantanecarboxamide
OPENEYE Name: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
IUPAC Name: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
SYSTEMATIC NAME: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
MOLECULAR FORMULA: C21H31N5O
MOLECULAR WEIGHT: 369.50374
SMILES: C1CN(CCN1CCNC(=O)C23CC4CC(C2)CC(C4)C3)C5=NC=CC=N5
Structure:
CAS RN: 127231-42-9
CAS Name: (2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-amino-1,4-dioxobutyl]amino]-2-hydroxy-4-phenylbutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-met
OPENEYE Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl
IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutan
SYSTEMATIC NAME: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]a
MOLECULAR FORMULA: C42H68N8O11
MOLECULAR WEIGHT: 861.03632
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
Structure:
CAS RN: 127132-43-8
CAS Name: (2S)-3-methyl-2-[[(2S)-2-[[(2S)-3-methyl-1-oxo-2-[(2,2,2-trifluoro-1-oxoethyl)amino]butyl]amino]-3-[4-(2-oxiranylmethoxy)phenyl]-1-oxopropyl]amino]butanoic acid methyl ester
OPENEYE Name: methyl (2S)-3-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoyl]amino]butanoate
IUPAC Name: methyl (2S)-3-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoyl]amino]butanoate
SYSTEMATIC NAME: methyl (2S)-3-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoyl]amino]butanoate
MOLECULAR FORMULA: C25H34F3N3O7
MOLECULAR WEIGHT: 545.54857
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2CO2)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C(F)(F)F
Structure:
CAS RN: 127105-48-0
CAS Name: (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
OPENEYE Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SYSTEMATIC NAME: (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic acid
MOLECULAR FORMULA: C20H22N12O3
MOLECULAR WEIGHT: 478.46728
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O
Structure:
CAS RN: 127103-04-2
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-6-aminohexanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-6-amino-hexanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-6-azanyl-hexanoic acid
MOLECULAR FORMULA: C15H26N4O8
MOLECULAR WEIGHT: 390.38894
SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
Structure:
CAS RN: 126959-05-5
CAS Name: [3-(1-oxodocosoxy)-2-(1-oxododecoxy)propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: (3-docosanoyloxy-2-dodecanoyloxy-propyl) 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (3-docosanoyloxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (3-docosanoyloxy-2-dodecanoyloxy-propyl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C42H84NO8P
MOLECULAR WEIGHT: 762.092021
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Structure:
CAS RN: 126942-42-5
CAS Name: [(2R)-3-[11-[[4-[4-(dimethylamino)phenyl]azophenyl]sulfonylamino]undecoxy]-2-(1-oxodecoxy)propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [(2R)-2-decanoyloxy-3-[11-[[4-[4-(dimethylamino)phenyl]azophenyl]sulfonylamino]undecoxy]propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [(2R)-2-decanoyloxy-3-[11-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]undecoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [(2R)-2-decanoyloxy-3-[11-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]undecoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C43H74N5O9PS
MOLECULAR WEIGHT: 868.114521
SMILES: CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C)COP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 126874-82-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H23NO3
MOLECULAR WEIGHT: 325.40152
SMILES: CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OC)C(=C(C=C4)O)O
Structure:
CAS RN: 126869-52-1
CAS Name: (2R)-2-[[(2S)-4-methyl-1-oxo-2-[[oxo-[5-(6-oxo-3H-purin-9-yl)pentoxy]methyl]amino]pentyl]amino]-3-(methylthio)propanoic acid
OPENEYE Name: (2R)-2-[[(2S)-4-methyl-2-[5-(6-oxo-3H-purin-9-yl)pentoxycarbonylamino]pentanoyl]amino]-3-methylsulfanyl-propanoic acid
IUPAC Name: (2R)-2-[[(2S)-4-methyl-2-[5-(6-oxo-3H-purin-9-yl)pentoxycarbonylamino]pentanoyl]amino]-3-methylsulfanylpropanoic acid
SYSTEMATIC NAME: (2R)-2-[[(2S)-4-methyl-2-[5-(6-oxidanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoyl]amino]-3-methylsulfanyl-propanoic acid
MOLECULAR FORMULA: C21H32N6O6S
MOLECULAR WEIGHT: 496.58038
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CSC)C(=O)O)NC(=O)OCCCCCN1C=NC2=C1NC=NC2=O
Structure:
CAS RN: 126844-81-3
CAS Name: 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
OPENEYE Name: 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
IUPAC Name: 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
SYSTEMATIC NAME: 2-[8-acetamido-5-(hydroxymethyl)-6,7-bis(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanoic acid
MOLECULAR FORMULA: C12H17N3O6
MOLECULAR WEIGHT: 299.27988
SMILES: CC(=O)NC1C(C(C(N2C1=NC=C2CC(=O)O)CO)O)O
Structure:
CAS RN: 126784-99-4
CAS Name: acetic acid [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-ethanoyl-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C30H37NO4
MOLECULAR WEIGHT: 475.61908
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
Structure:
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