CAS RN: 208993-54-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H29N5O4S
MOLECULAR WEIGHT: 555.64736
SMILES: COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O
Structure:
CAS RN: 208992-74-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H30ClN5O4S
MOLECULAR WEIGHT: 592.1083
SMILES: COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O.Cl
Structure:
CAS RN: 5581-46-4
CAS Name: 3-(4-morpholinyl)-1,2,3-benzotriazin-4-one
OPENEYE Name: 3-morpholino-1,2,3-benzotriazin-4-one
IUPAC Name: 3-morpholin-4-yl-1,2,3-benzotriazin-4-one
SYSTEMATIC NAME: 3-morpholin-4-yl-1,2,3-benzotriazin-4-one
MOLECULAR FORMULA: C11H12N4O2
MOLECULAR WEIGHT: 232.23858
SMILES: C1COCCN1N2C(=O)C3=CC=CC=C3N=N2
Structure:
CAS RN: 54063-50-2
CAS Name: 2,4,6-trimethoxybenzoic acid 2-(4-morpholinyl)ethyl ester
OPENEYE Name: 2-morpholinoethyl 2,4,6-trimethoxybenzoate
IUPAC Name: 2-morpholin-4-ylethyl 2,4,6-trimethoxybenzoate
SYSTEMATIC NAME: 2-morpholin-4-ylethyl 2,4,6-trimethoxybenzoate
MOLECULAR FORMULA: C16H23NO6
MOLECULAR WEIGHT: 325.35692
SMILES: COC1=CC(=C(C(=C1)OC)C(=O)OCCN2CCOCC2)OC
Structure:
CAS RN: 67958-11-6
CAS Name: benzenesulfonic acid; N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-2-pyrrolidinimine
OPENEYE Name: benzenesulfonic acid; N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-pyrrolidin-2-imine
IUPAC Name: benzenesulfonic acid; N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrolidin-2-imine
SYSTEMATIC NAME: benzenesulfonic acid; N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-pyrrolidin-2-imine
MOLECULAR FORMULA: C21H28N2O5S
MOLECULAR WEIGHT: 420.52242
SMILES: CN1CCCC1=NCCC2=CC(=C(C=C2)OC)OC.C1=CC=C(C=C1)S(=O)(=O)O
Structure:
CAS RN: 67958-12-7
CAS Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-2-pyrrolidinimine; 4-methylbenzenesulfonic acid
OPENEYE Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-pyrrolidin-2-imine; 4-methylbenzenesulfonic acid
IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrolidin-2-imine; 4-methylbenzenesulfonic acid
SYSTEMATIC NAME: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-pyrrolidin-2-imine; 4-methylbenzenesulfonic acid
MOLECULAR FORMULA: C22H30N2O5S
MOLECULAR WEIGHT: 434.549
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCCC1=NCCC2=CC(=C(C=C2)OC)OC
Structure:
CAS RN: 79467-24-6
CAS Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-piperazinecarboxamide hydrochloride
OPENEYE Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxo-ethyl]piperazine-2-carboxamide hydrochloride
IUPAC Name: 1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide hydrochloride
SYSTEMATIC NAME: 4-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethyl]-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxamide hydrochloride
MOLECULAR FORMULA: C29H31Cl3F2N4O2
MOLECULAR WEIGHT: 611.937846
SMILES: C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl
Structure:
CAS RN: 52157-83-2
CAS Name: 1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1H-indol-3-yl)-1-piperidinyl]-1-butanone
OPENEYE Name: 1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1H-indol-3-yl)-1-piperidyl]butan-1-one
IUPAC Name: 1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1H-indol-3-yl)piperidin-1-yl]butan-1-one
SYSTEMATIC NAME: 1-(4-fluorophenyl)-4-[4-(6-methoxy-2-methyl-1H-indol-3-yl)piperidin-1-yl]butan-1-one
MOLECULAR FORMULA: C25H29FN2O2
MOLECULAR WEIGHT: 408.508363
SMILES: CC1=C(C2=C(N1)C=C(C=C2)OC)C3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F
Structure:
CAS RN: 100286-97-3
CAS Name: 2-hydroxypropanoic acid; 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
OPENEYE Name: 2-hydroxypropanoic acid; 6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile
IUPAC Name: 2-hydroxypropanoic acid; 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
SYSTEMATIC NAME: 6-methyl-2-oxidanylidene-5-pyridin-4-yl-1H-pyridine-3-carbonitrile; 2-oxidanylpropanoic acid
MOLECULAR FORMULA: C15H15N3O4
MOLECULAR WEIGHT: 301.2973
SMILES: CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2.CC(C(=O)O)O
Structure:
CAS RN: 496-38-8
CAS Name: N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine
OPENEYE Name: N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,N-dimethyl-N'-phenyl-ethane-1,2-diamine
IUPAC Name: N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine
SYSTEMATIC NAME: N'-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethyl-N'-phenyl-ethane-1,2-diamine
MOLECULAR FORMULA: C18H21ClN4
MOLECULAR WEIGHT: 328.83914
SMILES: CN(C)CCN(CC1=NC2=C(N1)C=C(C=C2)Cl)C3=CC=CC=C3
Structure:
CAS RN: 39537-99-0
CAS Name: 3-pyridinecarboxylic acid [2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] ester
OPENEYE Name: [2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexoxy)ethyl] pyridine-3-carboxylate
IUPAC Name: [2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] pyridine-3-carboxylate
SYSTEMATIC NAME: [2-oxidanylidene-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxy-ethyl] pyridine-3-carboxylate
MOLECULAR FORMULA: C23H27NO4
MOLECULAR WEIGHT: 381.46478
SMILES: CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)OC(=O)C3=CN=CC=C3
Structure:
CAS RN: 39633-62-0
CAS Name: 4-(2-chloro-3-methylanilino)-3-thiophenecarboxylic acid acetyloxymethyl ester
OPENEYE Name: acetoxymethyl 4-(2-chloro-3-methyl-anilino)thiophene-3-carboxylate
IUPAC Name: acetyloxymethyl 4-(2-chloro-3-methylanilino)thiophene-3-carboxylate
SYSTEMATIC NAME: acetyloxymethyl 4-[(2-chloranyl-3-methyl-phenyl)amino]thiophene-3-carboxylate
MOLECULAR FORMULA: C15H14ClNO4S
MOLECULAR WEIGHT: 339.79396
SMILES: CC1=C(C(=CC=C1)NC2=CSC=C2C(=O)OCOC(=O)C)Cl
Structure:
CAS RN: 93479-96-0
CAS Name: 1-[[(2S,3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-2-oxiranyl]methyl]-1,2,4-triazole
OPENEYE Name: 1-[[(2S,3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
IUPAC Name: 1-[[(2S,3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SYSTEMATIC NAME: 1-[[(2S,3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
MOLECULAR FORMULA: C17H12Cl3N3O
MOLECULAR WEIGHT: 380.65568
SMILES: C1=CC(=CC=C1[C@@]2([C@H](O2)C3=C(C=C(C=C3)Cl)Cl)CN4C=NC=N4)Cl
Structure:
CAS RN: 65899-72-1
CAS Name: N-[4-chloro-2-[(2-fluorophenyl)-oxomethyl]phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
OPENEYE Name: N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[(2-cyano-1-methyl-ethyl)-methyl-amino]-N-methyl-acetamide
IUPAC Name: N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
SYSTEMATIC NAME: N-[4-chloranyl-2-(2-fluorophenyl)carbonyl-phenyl]-2-[1-cyanopropan-2-yl(methyl)amino]-N-methyl-ethanamide
MOLECULAR FORMULA: C21H21ClFN3O2
MOLECULAR WEIGHT: 401.861743
SMILES: CC(CC#N)N(C)CC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2F
Structure:
CAS RN: 84145-89-1
CAS Name: (5R)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-2-oxazolidinone
OPENEYE Name: (5R)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)oxazolidin-2-one
IUPAC Name: (5R)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SYSTEMATIC NAME: (5R)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C18H19ClN2O3
MOLECULAR WEIGHT: 346.80806
SMILES: CNC[C@@H]1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)Cl
Structure:
CAS RN: 42239-60-1
CAS Name: 7-chloro-4-(4-methyl-1-piperazinyl)-10H-thieno[3,2-c][1]benzazepine
OPENEYE Name: 7-chloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-c][1]benzazepine
IUPAC Name: 7-chloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-c][1]benzazepine
SYSTEMATIC NAME: 7-chloranyl-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-c][1]benzazepine
MOLECULAR FORMULA: C17H18ClN3S
MOLECULAR WEIGHT: 331.86292
SMILES: CN1CCN(CC1)C2=NC3=C(CC4=C2C=CS4)C=CC(=C3)Cl
Structure:
CAS RN: 68610-32-2
CAS Name: 3-(3-hydroxypropoxy)-1-propanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
OPENEYE Name: 3-(3-hydroxypropoxy)propan-1-ol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
IUPAC Name: 3-(3-hydroxypropoxy)propan-1-ol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SYSTEMATIC NAME: 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 3-(3-oxidanylpropoxy)propan-1-ol
MOLECULAR FORMULA: C21H24N2O5
MOLECULAR WEIGHT: 384.42566
SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CO)COCCCO
Structure:
CAS RN: 68610-31-1
CAS Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(2-hydroxyethoxy)ethanol; phenol
OPENEYE Name: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(2-hydroxyethoxy)ethanol; phenol
IUPAC Name: 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(2-hydroxyethoxy)ethanol; phenol
SYSTEMATIC NAME: 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(2-hydroxyethyloxy)ethanol; phenol
MOLECULAR FORMULA: C25H36N2O9
MOLECULAR WEIGHT: 508.56134
SMILES: CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.C1=CC=C(C=C1)O.C(COCCO)O
Structure:
CAS RN: 68130-83-6
CAS Name: formaldehyde; phenol
OPENEYE Name: formaldehyde; phenol
IUPAC Name: formaldehyde; phenol
SYSTEMATIC NAME: methanal; phenol
MOLECULAR FORMULA: C7H8O2
MOLECULAR WEIGHT: 124.13722
SMILES: C=O.C1=CC=C(C=C1)O
Structure:
CAS RN: 68610-07-1
CAS Name: formaldehyde; phenol
OPENEYE Name: formaldehyde; phenol
IUPAC Name: formaldehyde; phenol
SYSTEMATIC NAME: methanal; phenol
MOLECULAR FORMULA: C7H8O2
MOLECULAR WEIGHT: 124.13722
SMILES: C=O.C1=CC=C(C=C1)O
Structure:
CAS RN: 70892-67-0
CAS Name: formaldehyde; phenol
OPENEYE Name: formaldehyde; phenol
IUPAC Name: formaldehyde; phenol
SYSTEMATIC NAME: methanal; phenol
MOLECULAR FORMULA: C7H8O2
MOLECULAR WEIGHT: 124.13722
SMILES: C=O.C1=CC=C(C=C1)O
Structure:
CAS RN: 68307-85-7
CAS Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
OPENEYE Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
IUPAC Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
SYSTEMATIC NAME: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
MOLECULAR FORMULA: C19H36N4O6
MOLECULAR WEIGHT: 416.51234
SMILES: C1CN(C=N1)CCO.C1CN(C=N1)CCO.C(CCCC(=O)O)CCCC(=O)O
Structure:
CAS RN: 68609-89-2
CAS Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
OPENEYE Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
IUPAC Name: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
SYSTEMATIC NAME: 2-(4,5-dihydroimidazol-1-yl)ethanol; nonanedioic acid
MOLECULAR FORMULA: C19H36N4O6
MOLECULAR WEIGHT: 416.51234
SMILES: C1CN(C=N1)CCO.C1CN(C=N1)CCO.C(CCCC(=O)O)CCCC(=O)O
Structure:
CAS RN: 68609-85-8
CAS Name: 4-(5-chloro-4-methyl-2-sulfonatophenyl)azo-3-oxido-2-naphthalenecarboxylate; hydron; manganese(2+)
OPENEYE Name: manganous; 4-(5-chloro-4-methyl-2-sulfonato-phenyl)azo-3-oxido-naphthalene-2-carboxylate; hydron
IUPAC Name: 4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate; hydron; manganese(2+)
SYSTEMATIC NAME: 4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)diazenyl]-3-oxidanidyl-naphthalene-2-carboxylate; hydron; manganese(2+)
MOLECULAR FORMULA: C18H11ClMnN2O6S
MOLECULAR WEIGHT: 473.745789
SMILES: [H+].CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)[O-])[O-])S(=O)(=O)[O-].[Mn+2]
Structure:
CAS RN: 12688-94-7
CAS Name: 4-(5-chloro-4-methyl-2-sulfonatophenyl)azo-3-oxido-2-naphthalenecarboxylate; hydron; manganese(2+)
OPENEYE Name: manganous; 4-(5-chloro-4-methyl-2-sulfonato-phenyl)azo-3-oxido-naphthalene-2-carboxylate; hydron
IUPAC Name: 4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate; hydron; manganese(2+)
SYSTEMATIC NAME: 4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)diazenyl]-3-oxidanidyl-naphthalene-2-carboxylate; hydron; manganese(2+)
MOLECULAR FORMULA: C18H11ClMnN2O6S
MOLECULAR WEIGHT: 473.745789
SMILES: [H+].CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)[O-])[O-])S(=O)(=O)[O-].[Mn+2]
Structure:
CAS RN: 10535-02-1
CAS Name: 4-(5-chloro-4-methyl-2-sulfonatophenyl)azo-3-oxido-2-naphthalenecarboxylate; hydron; manganese(2+)
OPENEYE Name: manganous; 4-(5-chloro-4-methyl-2-sulfonato-phenyl)azo-3-oxido-naphthalene-2-carboxylate; hydron
IUPAC Name: 4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate; hydron; manganese(2+)
SYSTEMATIC NAME: 4-[(5-chloranyl-4-methyl-2-sulfonato-phenyl)diazenyl]-3-oxidanidyl-naphthalene-2-carboxylate; hydron; manganese(2+)
MOLECULAR FORMULA: C18H11ClMnN2O6S
MOLECULAR WEIGHT: 473.745789
SMILES: [H+].CC1=CC(=C(C=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)[O-])[O-])S(=O)(=O)[O-].[Mn+2]
Structure:
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