CAS RN: 5105-16-8
CAS Name: 4-(2-bromo-4-nitroanilino)-4-oxobutanoic acid methyl ester
OPENEYE Name: methyl 4-(2-bromo-4-nitro-anilino)-4-oxo-butanoate
IUPAC Name: methyl 4-(2-bromo-4-nitroanilino)-4-oxobutanoate
SYSTEMATIC NAME: methyl 4-[(2-bromanyl-4-nitro-phenyl)amino]-4-oxidanylidene-butanoate
MOLECULAR FORMULA: C11H11BrN2O5
MOLECULAR WEIGHT: 331.11944
SMILES: COC(=O)CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Br
Structure:
CAS RN: 36895-62-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C9H17IN4
MOLECULAR WEIGHT: 308.16255
SMILES: C=CC[N+]12CN3CN(C1)CN(C3)C2.[I-]
Structure:
CAS RN: 7524-52-9
CAS Name: 2-amino-3-(1H-indol-3-yl)propanoic acid methyl ester hydrochloride
OPENEYE Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
SYSTEMATIC NAME: methyl 2-azanyl-3-(1H-indol-3-yl)propanoate hydrochloride
MOLECULAR FORMULA: C12H15ClN2O2
MOLECULAR WEIGHT: 254.7127
SMILES: COC(=O)C(CC1=CNC2=CC=CC=C21)N.Cl
Structure:
CAS RN: 14907-27-8
CAS Name: 2-amino-3-(1H-indol-3-yl)propanoic acid methyl ester hydrochloride
OPENEYE Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
SYSTEMATIC NAME: methyl 2-azanyl-3-(1H-indol-3-yl)propanoate hydrochloride
MOLECULAR FORMULA: C12H15ClN2O2
MOLECULAR WEIGHT: 254.7127
SMILES: COC(=O)C(CC1=CNC2=CC=CC=C21)N.Cl
Structure:
CAS RN: 5619-09-0
CAS Name: 2-amino-3-(1H-indol-3-yl)propanoic acid methyl ester hydrochloride
OPENEYE Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
IUPAC Name: methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
SYSTEMATIC NAME: methyl 2-azanyl-3-(1H-indol-3-yl)propanoate hydrochloride
MOLECULAR FORMULA: C12H15ClN2O2
MOLECULAR WEIGHT: 254.7127
SMILES: COC(=O)C(CC1=CNC2=CC=CC=C21)N.Cl
Structure:
CAS RN: 2087-41-4
CAS Name: 2-[(2-amino-1-oxoethyl)amino]acetic acid ethyl ester hydrochloride
OPENEYE Name: ethyl 2-[(2-aminoacetyl)amino]acetate hydrochloride
IUPAC Name: ethyl 2-[(2-aminoacetyl)amino]acetate hydrochloride
SYSTEMATIC NAME: ethyl 2-(2-azanylethanoylamino)ethanoate hydrochloride
MOLECULAR FORMULA: C6H13ClN2O3
MOLECULAR WEIGHT: 196.63202
SMILES: CCOC(=O)CNC(=O)CN.Cl
Structure:
CAS RN: 134480-51-6
CAS Name: 4-[2-(2-methylpropylthio)ethyl]pyridine; oxalic acid
OPENEYE Name: 4-(2-isobutylsulfanylethyl)pyridine; oxalic acid
IUPAC Name: 4-[2-(2-methylpropylsulfanyl)ethyl]pyridine; oxalic acid
SYSTEMATIC NAME: ethanedioic acid; 4-[2-(2-methylpropylsulfanyl)ethyl]pyridine
MOLECULAR FORMULA: C13H19NO4S
MOLECULAR WEIGHT: 285.35926
SMILES: CC(C)CSCCC1=CC=NC=C1.C(=O)(C(=O)O)O
Structure:
CAS RN: 5103-26-4
CAS Name: N-[(4,5-dimethyl-2-sulfanylidene-1,3,2$l^{5}-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]aniline
OPENEYE Name: N-[(4,5-dimethyl-2-thioxo-1,3,2$l^{5}-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]aniline
IUPAC Name: N-[(4,5-dimethyl-2-sulfanylidene-1,3,2$l^{5}-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]aniline
SYSTEMATIC NAME: N-[(4,5-dimethyl-2-sulfanylidene-1,3,2$l^{5}-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]aniline
MOLECULAR FORMULA: C19H24NO3PS
MOLECULAR WEIGHT: 377.437521
SMILES: CCOC1=CC=C(C=C1)C(NC2=CC=CC=C2)P3(=S)OC(C(O3)C)C
Structure:
CAS RN: 130128-49-3
CAS Name: 4-chloro-5-methyl-1H-pyrazol-3-amine hydrochloride
OPENEYE Name: 4-chloro-5-methyl-1H-pyrazol-3-amine hydrochloride
IUPAC Name: 4-chloro-5-methyl-1H-pyrazol-3-amine hydrochloride
SYSTEMATIC NAME: 4-chloranyl-5-methyl-1H-pyrazol-3-amine hydrochloride
MOLECULAR FORMULA: C4H7Cl2N3
MOLECULAR WEIGHT: 168.02448
SMILES: CC1=C(C(=NN1)N)Cl.Cl
Structure:
CAS RN: 30045-07-9
CAS Name: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
OPENEYE Name: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
IUPAC Name: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SYSTEMATIC NAME: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
MOLECULAR FORMULA: C12H16INO2
MOLECULAR WEIGHT: 333.16541
SMILES: C[N+]1=CC2=CC(=C(C=C2CC1)OC)OC.[I-]
Structure:
CAS RN: 6075-61-2
CAS Name: 6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium iodide
OPENEYE Name: 6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium iodide
IUPAC Name: 6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium iodide
SYSTEMATIC NAME: 6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium iodide
MOLECULAR FORMULA: C13H16INO2
MOLECULAR WEIGHT: 345.17611
SMILES: CC1=[N+](C=CC2=CC(=C(C=C12)OC)OC)C.[I-]
Structure:
CAS RN: 15093-37-5
CAS Name: 1-butan-2-yl-3-phenylthiourea
OPENEYE Name: 1-phenyl-3-sec-butyl-thiourea
IUPAC Name: 1-butan-2-yl-3-phenylthiourea
SYSTEMATIC NAME: 1-butan-2-yl-3-phenyl-thiourea
MOLECULAR FORMULA: C11H16N2S
MOLECULAR WEIGHT: 208.32314
SMILES: CCC(C)NC(=S)NC1=CC=CC=C1
Structure:
CAS RN: 53088-08-7
CAS Name: 1-pentyl-3-phenylthiourea
OPENEYE Name: 1-pentyl-3-phenyl-thiourea
IUPAC Name: 1-pentyl-3-phenylthiourea
SYSTEMATIC NAME: 1-pentyl-3-phenyl-thiourea
MOLECULAR FORMULA: C12H18N2S
MOLECULAR WEIGHT: 222.34972
SMILES: CCCCCNC(=S)NC1=CC=CC=C1
Structure:
CAS RN: 108444-25-3
CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid
OPENEYE Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid
IUPAC Name: 1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
SYSTEMATIC NAME: 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylic acid
MOLECULAR FORMULA: C13H14N2O2
MOLECULAR WEIGHT: 230.26246
SMILES: CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)O
Structure:
CAS RN: 85287-55-4
CAS Name: 2-(methylamino)benzoic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-oxolanyl] ester
OPENEYE Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 2-(methylamino)benzoate
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
MOLECULAR FORMULA: C18H22N6O11P2
MOLECULAR WEIGHT: 560.348402
SMILES: CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=CN=C4N)COP(=O)(O)OP(=O)(O)O
Structure:
CAS RN: 17655-31-1
CAS Name: azanide
OPENEYE Name: azanide
IUPAC Name: azanide
SYSTEMATIC NAME: azanide
MOLECULAR FORMULA: H2N-
MOLECULAR WEIGHT: 16.02258
SMILES: [NH2-]
Structure:
CAS RN: 18637-06-4
CAS Name: calcium-45(2+)
OPENEYE Name: calcium-45(2+)
IUPAC Name: calcium-45(2+)
SYSTEMATIC NAME: calcium-45(2+)
MOLECULAR FORMULA: Ca+2
MOLECULAR WEIGHT: 44.956186
SMILES: [45Ca+2]
Structure:
CAS RN: 491-72-5
CAS Name: 2,4-dihydroxy-6-pentylbenzoic acid
OPENEYE Name: 2,4-dihydroxy-6-pentyl-benzoic acid
IUPAC Name: 2,4-dihydroxy-6-pentylbenzoic acid
SYSTEMATIC NAME: 2,4-bis(oxidanyl)-6-pentyl-benzoic acid
MOLECULAR FORMULA: C12H16O4
MOLECULAR WEIGHT: 224.25304
SMILES: CCCCCC1=CC(=CC(=C1C(=O)O)O)O
Structure:
CAS RN: 162808-62-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C52H88N10O15
MOLECULAR WEIGHT: 1093.31312
SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O
Structure:
CAS RN: 216757-29-8
CAS Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-1-oxopentyl]amino]-5-[(2S)-2-[[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxopentanoic acid
OPENEYE Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[(2S)-2-[[(1S)-1-(carboxymethyl)-2-(4-nitroanilino)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid
IUPAC Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SYSTEMATIC NAME: (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[(4-nitrophenyl)amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C28H38N6O11
MOLECULAR WEIGHT: 634.63492
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C
Structure:
CAS RN: 383187-82-4
CAS Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]nonan-2-yl]tetracosanamide
OPENEYE Name: N-[(1S,2S,3R)-2,3-dihydroxy-1-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octyl]tetracosanamide
IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
SYSTEMATIC NAME: N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)nonan-2-yl]tetracosanamide
MOLECULAR FORMULA: C39H77NO9
MOLECULAR WEIGHT: 704.02998
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O
Structure:
CAS RN: 284664-28-4
CAS Name: 4-nitro-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
OPENEYE Name: 4-nitro-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
IUPAC Name: 4-nitro-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
SYSTEMATIC NAME: 4-nitro-N-[2,2,2-tris(chloranyl)-1-[(4-sulfamoylphenyl)amino]ethyl]benzamide
MOLECULAR FORMULA: C15H13Cl3N4O5S
MOLECULAR WEIGHT: 467.71152
SMILES: C1=CC(=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
Structure:
CAS RN: 404-52-4
CAS Name: 1,3-bis(4-fluorophenyl)thiourea
OPENEYE Name: 1,3-bis(4-fluorophenyl)thiourea
IUPAC Name: 1,3-bis(4-fluorophenyl)thiourea
SYSTEMATIC NAME: 1,3-bis(4-fluorophenyl)thiourea
MOLECULAR FORMULA: C13H10F2N2S
MOLECULAR WEIGHT: 264.293706
SMILES: C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)F)F
Structure:
CAS RN: 175204-17-8
CAS Name: 4-acetamido-3-nitrobenzoic acid ethyl ester
OPENEYE Name: ethyl 4-acetamido-3-nitro-benzoate
IUPAC Name: ethyl 4-acetamido-3-nitrobenzoate
SYSTEMATIC NAME: ethyl 4-acetamido-3-nitro-benzoate
MOLECULAR FORMULA: C11H12N2O5
MOLECULAR WEIGHT: 252.22338
SMILES: CCOC(=O)C1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
Structure:
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