CAS RN: 7706-57-2
CAS Name: 2-[4-(5-oxo-2H-furan-3-yl)phenyl]acetic acid
OPENEYE Name: 2-[4-(5-oxo-2H-furan-3-yl)phenyl]acetic acid
IUPAC Name: 2-[4-(5-oxo-2H-furan-3-yl)phenyl]acetic acid
SYSTEMATIC NAME: 2-[4-(5-oxidanylidene-2H-furan-3-yl)phenyl]ethanoic acid
MOLECULAR FORMULA: C12H10O4
MOLECULAR WEIGHT: 218.2054
SMILES: C1C(=CC(=O)O1)C2=CC=C(C=C2)CC(=O)O
Structure:
CAS RN: 91318-39-7
CAS Name: 2-(2-methyl-5-thiophen-2-yl-1-pyrrolyl)phenol
OPENEYE Name: 2-[2-methyl-5-(2-thienyl)pyrrol-1-yl]phenol
IUPAC Name: 2-(2-methyl-5-thiophen-2-ylpyrrol-1-yl)phenol
SYSTEMATIC NAME: 2-(2-methyl-5-thiophen-2-yl-pyrrol-1-yl)phenol
MOLECULAR FORMULA: C15H13NOS
MOLECULAR WEIGHT: 255.33482
SMILES: CC1=CC=C(N1C2=CC=CC=C2O)C3=CC=CS3
Structure:
CAS RN: 153088-20-1
CAS Name: 2-(ethylthio)-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester hydrochloride
OPENEYE Name: 2-(diethylamino)ethyl 2-ethylsulfanyl-2,2-diphenyl-acetate hydrochloride
IUPAC Name: 2-(diethylamino)ethyl 2-ethylsulfanyl-2,2-diphenylacetate hydrochloride
SYSTEMATIC NAME: 2-(diethylamino)ethyl 2-ethylsulfanyl-2,2-diphenyl-ethanoate hydrochloride
MOLECULAR FORMULA: C22H30ClNO2S
MOLECULAR WEIGHT: 407.9971
SMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)SCC.Cl
Structure:
CAS RN: 98225-25-3
CAS Name: 1-[2-[(1R,2R)-2-phenoxycyclohexyl]oxyethyl]piperidine
OPENEYE Name: 1-[2-[(1R,2R)-2-phenoxycyclohexoxy]ethyl]piperidine
IUPAC Name: 1-[2-[(1R,2R)-2-phenoxycyclohexyl]oxyethyl]piperidine
SYSTEMATIC NAME: 1-[2-[(1R,2R)-2-phenoxycyclohexyl]oxyethyl]piperidine
MOLECULAR FORMULA: C19H29NO2
MOLECULAR WEIGHT: 303.43906
SMILES: C1CCN(CC1)CCO[C@@H]2CCCC[C@H]2OC3=CC=CC=C3
Structure:
CAS RN: 106972-33-2
CAS Name: 4-amino-2-methoxy-5-nitro-N-[1-(2-oxolanylmethyl)-4-piperidinyl]benzamide
OPENEYE Name: 4-amino-2-methoxy-5-nitro-N-[1-(tetrahydrofuran-2-ylmethyl)-4-piperidyl]benzamide
IUPAC Name: 4-amino-2-methoxy-5-nitro-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
SYSTEMATIC NAME: 4-azanyl-2-methoxy-5-nitro-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
MOLECULAR FORMULA: C18H26N4O5
MOLECULAR WEIGHT: 378.42284
SMILES: COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCCO3)[N+](=O)[O-])N
Structure:
CAS RN: 68635-50-7
CAS Name: (2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid
OPENEYE Name: (2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid
IUPAC Name: (2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid
SYSTEMATIC NAME: (2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid
MOLECULAR FORMULA: C34H52O6
MOLECULAR WEIGHT: 556.77308
SMILES: C[C@]12CC[C@](C[C@H]1[C@H]3CC=C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
Structure:
CAS RN: 117827-81-3
CAS Name: 1-[5-methyl-2-(phenylmethyl)phenyl]piperazine
OPENEYE Name: 1-(2-benzyl-5-methyl-phenyl)piperazine
IUPAC Name: 1-(2-benzyl-5-methylphenyl)piperazine
SYSTEMATIC NAME: 1-[5-methyl-2-(phenylmethyl)phenyl]piperazine
MOLECULAR FORMULA: C18H22N2
MOLECULAR WEIGHT: 266.38068
SMILES: CC1=CC(=C(C=C1)CC2=CC=CC=C2)N3CCNCC3
Structure:
CAS RN: 3436-11-1
CAS Name: 4-amino-N,N-dimethyl-3-[(4-methyl-1-piperazinyl)-oxomethyl]benzenesulfonamide
OPENEYE Name: 4-amino-N,N-dimethyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
IUPAC Name: 4-amino-N,N-dimethyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
SYSTEMATIC NAME: 4-azanyl-N,N-dimethyl-3-(4-methylpiperazin-1-yl)carbonyl-benzenesulfonamide
MOLECULAR FORMULA: C14H22N4O3S
MOLECULAR WEIGHT: 326.41448
SMILES: CN1CCN(CC1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N(C)C)N
Structure:
CAS RN: 59091-65-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H19N3
MOLECULAR WEIGHT: 265.35286
SMILES: CN1C[C@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC#N
Structure:
CAS RN: 63014-96-0
CAS Name: (1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C20H28O
MOLECULAR WEIGHT: 284.43572
SMILES: C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@@]4(C=CC[C@H]4[C@@H]3CC2)C)C
Structure:
CAS RN: 2401-56-1
CAS Name: 10-[dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ammonio]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ammonium dibromide
OPENEYE Name: 2-(2-isopropyl-5-methyl-phenoxy)ethyl-[10-[2-(2-isopropyl-5-methyl-phenoxy)ethyl-dimethyl-ammonio]decyl]-dimethyl-ammonium dibromide
IUPAC Name: 10-[dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium dibromide
SYSTEMATIC NAME: 10-[dimethyl-[2-(5-methyl-2-propan-2-yl-phenoxy)ethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-yl-phenoxy)ethyl]azanium dibromide
MOLECULAR FORMULA: C38H66Br2N2O2
MOLECULAR WEIGHT: 742.75084
SMILES: CC1=CC(=C(C=C1)C(C)C)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC2=C(C=CC(=C2)C)C(C)C.[Br-].[Br-]
Structure:
CAS RN: 24403-04-1
CAS Name: 2-bromo-2-nitro-1-propanol
OPENEYE Name: 2-bromo-2-nitro-propan-1-ol
IUPAC Name: 2-bromo-2-nitropropan-1-ol
SYSTEMATIC NAME: 2-bromanyl-2-nitro-propan-1-ol
MOLECULAR FORMULA: C3H6BrNO3
MOLECULAR WEIGHT: 183.98864
SMILES: CC(CO)([N+](=O)[O-])Br
Structure:
CAS RN: 149998-19-6
CAS Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]acetamide
OPENEYE Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxy-propyl]amino]-2-methyl-propyl]acetamide
IUPAC Name: 2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]acetamide
SYSTEMATIC NAME: 2-[2-chloranyl-4-(6-oxidanylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[2-[[(2S)-3-(2-cyanophenoxy)-2-oxidanyl-propyl]amino]-2-methyl-propyl]ethanamide
MOLECULAR FORMULA: C26H30ClN5O5
MOLECULAR WEIGHT: 527.9999
SMILES: CC(C)(CNC(=O)COC1=C(C=C(C=C1)C2=NNC(=O)CC2)Cl)NC[C@@H](COC3=CC=CC=C3C#N)O
Structure:
CAS RN: 150450-00-3
CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-4-quinazolinamine
OPENEYE Name: N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-quinazolin-4-amine
IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazolin-4-amine
SYSTEMATIC NAME: N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxy-quinazolin-4-amine
MOLECULAR FORMULA: C19H19N3O5
MOLECULAR WEIGHT: 369.37126
SMILES: COC1=C(C(=C2C(=C1)C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)OC)OC
Structure:
CAS RN: 119914-24-8
CAS Name: 1,3-bis(1-hydroxy-2,2-dimethoxyethyl)-2-imidazolidinone
OPENEYE Name: 1,3-bis(1-hydroxy-2,2-dimethoxy-ethyl)imidazolidin-2-one
IUPAC Name: 1,3-bis(1-hydroxy-2,2-dimethoxyethyl)imidazolidin-2-one
SYSTEMATIC NAME: 1,3-bis(2,2-dimethoxy-1-oxidanyl-ethyl)imidazolidin-2-one
MOLECULAR FORMULA: C11H22N2O7
MOLECULAR WEIGHT: 294.30158
SMILES: COC(C(N1CCN(C1=O)C(C(OC)OC)O)O)OC
Structure:
CAS RN: 75522-73-5
CAS Name: N,N-dimethyl-3-[[2-(phenylmethyl)-3-indazolyl]thio]-1-propanamine
OPENEYE Name: 3-(2-benzylindazol-3-yl)sulfanyl-N,N-dimethyl-propan-1-amine
IUPAC Name: 3-(2-benzylindazol-3-yl)sulfanyl-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: N,N-dimethyl-3-[2-(phenylmethyl)indazol-3-yl]sulfanyl-propan-1-amine
MOLECULAR FORMULA: C19H23N3S
MOLECULAR WEIGHT: 325.47102
SMILES: CN(C)CCCSC1=C2C=CC=CC2=NN1CC3=CC=CC=C3
Structure:
CAS RN: 57661-45-7
CAS Name: [(2R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-(4-chlorophenyl)methanone
OPENEYE Name: [(2R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-(4-chlorophenyl)methanone
IUPAC Name: [(2R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-(4-chlorophenyl)methanone
SYSTEMATIC NAME: [(2R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-(4-chlorophenyl)methanone
MOLECULAR FORMULA: C16H20ClNO
MOLECULAR WEIGHT: 277.7891
SMILES: C1CCN2CC[C@H](C[C@@H]2C1)C(=O)C3=CC=C(C=C3)Cl
Structure:
CAS RN: 81528-80-5
CAS Name: 1-phenoxy-3-[2-[(1,3,5-trimethyl-4-pyrazolyl)amino]ethylamino]-2-propanol
OPENEYE Name: 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
IUPAC Name: 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
SYSTEMATIC NAME: 1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
MOLECULAR FORMULA: C17H26N4O2
MOLECULAR WEIGHT: 318.41394
SMILES: CC1=C(C(=NN1C)C)NCCNCC(COC2=CC=CC=C2)O
Structure:
CAS RN: 85247-76-3
CAS Name: 2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile
OPENEYE Name: 2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile
IUPAC Name: 2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile
SYSTEMATIC NAME: 2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]-2-(3,4,5-trimethoxyphenyl)tetradecanenitrile
MOLECULAR FORMULA: C36H56N2O4
MOLECULAR WEIGHT: 580.84084
SMILES: CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC
Structure:
CAS RN: 150405-96-2
CAS Name: 2,2-diphenylacetic acid [1-(2-bromoethyl)-4-piperidinyl] ester
OPENEYE Name: [1-(2-bromoethyl)-4-piperidyl] 2,2-diphenylacetate
IUPAC Name: [1-(2-bromoethyl)piperidin-4-yl] 2,2-diphenylacetate
SYSTEMATIC NAME: [1-(2-bromoethyl)piperidin-4-yl] 2,2-diphenylethanoate
MOLECULAR FORMULA: C21H24BrNO2
MOLECULAR WEIGHT: 402.32476
SMILES: C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCBr
Structure:
CAS RN: 125372-33-0
CAS Name: (3R)-3-(3-pyridinyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carboxamide
OPENEYE Name: (3R)-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carboxamide
IUPAC Name: (3R)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
SYSTEMATIC NAME: (3R)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
MOLECULAR FORMULA: C12H11N3OS
MOLECULAR WEIGHT: 245.30024
SMILES: C1C2=C(C=CN2[C@H](S1)C3=CN=CC=C3)C(=O)N
Structure:
CAS RN: 465-53-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H32O2
MOLECULAR WEIGHT: 316.47758
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C45[C@@]3(CCC4C5)C)O)C
Structure:
CAS RN: 71144-37-1
CAS Name: 4-(2-aminoethyl)-3-fluorobenzene-1,2-diol
OPENEYE Name: 4-(2-aminoethyl)-3-fluoro-benzene-1,2-diol
IUPAC Name: 4-(2-aminoethyl)-3-fluorobenzene-1,2-diol
SYSTEMATIC NAME: 4-(2-azanylethyl)-3-fluoranyl-benzene-1,2-diol
MOLECULAR FORMULA: C8H10FNO2
MOLECULAR WEIGHT: 171.168903
SMILES: C1=CC(=C(C(=C1CCN)F)O)O
Structure:
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