CAS RN: 95754-62-4
CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R)-5-(4-carbamoyl-2-thiazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate
OPENEYE Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S,5R)-5-(4-carbamoylthiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,4S,5R)-5-(4-aminocarbonyl-1,3-thiazol-2-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
MOLECULAR FORMULA: C19H25N7O14P2S
MOLECULAR WEIGHT: 669.452822
SMILES: C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)C(=O)N
Structure:
CAS RN: 95741-47-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H14
MOLECULAR WEIGHT: 266.33586
SMILES: CC1=CC=CC2=CC3=C4C(=C12)C=CC=C4C5=CC=CC=C53
Structure:
CAS RN: 95732-52-8
CAS Name: N-(4-hydroxypentyl)-N-methylnitrous amide
OPENEYE Name: N-(4-hydroxypentyl)-N-methyl-nitrous amide
IUPAC Name: N-(4-hydroxypentyl)-N-methylnitrous amide
SYSTEMATIC NAME: N-methyl-N-(4-oxidanylpentyl)nitrous amide
MOLECULAR FORMULA: C6H14N2O2
MOLECULAR WEIGHT: 146.18756
SMILES: CC(CCCN(C)N=O)O
Structure:
CAS RN: 95649-08-4
CAS Name: ammonium; sodium; 1,2-diphenylbenzene; formaldehyde; 2-(2-oxidophenyl)sulfonylphenolate
OPENEYE Name: ammonium; sodium; 1,2-diphenylbenzene; formaldehyde; 2-(2-oxidophenyl)sulfonylphenolate
IUPAC Name: azanium; sodium; 1,2-diphenylbenzene; formaldehyde; 2-(2-oxidophenyl)sulfonylphenolate
SYSTEMATIC NAME: azanium; sodium; 1,2-diphenylbenzene; methanal; 2-(2-oxidanidylphenyl)sulfonylphenolate
MOLECULAR FORMULA: C31H28NNaO5S
MOLECULAR WEIGHT: 549.61249
SMILES: C=O.C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3.C1=CC=C(C(=C1)[O-])S(=O)(=O)C2=CC=CC=C2[O-].[NH4+].[Na+]
Structure:
CAS RN: 95615-70-6
CAS Name: 4-[[(3S,7R,8S,9S,10R,13R,14S)-7-(3-carboxy-1-oxopropoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
OPENEYE Name: 4-[[(3S,7R,8S,9S,10R,13R,14S)-7-(3-carboxypropanoyloxy)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
IUPAC Name: 4-[[(3S,7R,8S,9S,10R,13R,14S)-7-(3-carboxypropanoyloxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[(3S,7R,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C35H54O8
MOLECULAR WEIGHT: 602.79846
SMILES: C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)OC(=O)CCC(=O)O)C
Structure:
CAS RN: 95566-42-0
CAS Name: 1,6-diisocyanatohexane; hexane-1,6-diamine; 6-isocyanato-1-hexanamine
OPENEYE Name: 1,6-diisocyanatohexane; hexane-1,6-diamine; 6-isocyanatohexan-1-amine
IUPAC Name: 1,6-diisocyanatohexane; hexane-1,6-diamine; 6-isocyanatohexan-1-amine
SYSTEMATIC NAME: 1,6-diisocyanatohexane; hexane-1,6-diamine; 6-isocyanatohexan-1-amine
MOLECULAR FORMULA: C21H42N6O3
MOLECULAR WEIGHT: 426.59658
SMILES: C(CCCN)CCN.C(CCCN=C=O)CCN.C(CCCN=C=O)CCN=C=O
Structure:
CAS RN: 95566-39-5
CAS Name: 1,3-diisocyanato-2-methylbenzene; 2,4-diisocyanato-1-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol; isobenzofuran-1,3-dione; propane-1,2-diol
OPENEYE Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 2-(2-hydroxyethoxy)ethanol; isobenzofuran-1,3-dione; propane-1,2-diol
IUPAC Name: 2-benzofuran-1,3-dione; 1,3-diisocyanato-2-methylbenzene; 2,4-diisocyanato-1-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; 2-(2-hydroxyethoxy)ethanol; propane-1,2-diol
SYSTEMATIC NAME: 2-benzofuran-1,3-dione; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; hexanedioic acid; 2-(2-hydroxyethyloxy)ethanol; propane-1,2-diol
MOLECULAR FORMULA: C45H58N4O19
MOLECULAR WEIGHT: 958.95742
SMILES: CCC(CO)(CO)CO.CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O.CC(CO)O.C1=CC=C2C(=C1)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O.C(COCCO)O
Structure:
CAS RN: 95307-47-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H30O4
MOLECULAR WEIGHT: 334.4498
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)[C@@H]4O)O)(C)C(=O)O
Structure:
CAS RN: 95186-19-9
CAS Name: 2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)ethanol
OPENEYE Name: 2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)ethanol
IUPAC Name: 2-(5-amino-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)ethanol
SYSTEMATIC NAME: 2-(5-azanyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)ethanol
MOLECULAR FORMULA: C13H13N5O
MOLECULAR WEIGHT: 255.27522
SMILES: C1=CC=C(C=C1)C2=C(C3=NC=NN3C(=N2)N)CCO
Structure:
CAS RN: 95034-35-8
CAS Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hy
OPENEYE Name: (4S)-4-amino-5-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)me
IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hy
SYSTEMATIC NAME: (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pe
MOLECULAR FORMULA: C44H71N9O15
MOLECULAR WEIGHT: 966.08584
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O
Structure:
CAS RN: 94636-28-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H31N5O2S
MOLECULAR WEIGHT: 441.58954
SMILES: CCN(CC)CCN1C2=C3C(=C(C=C2)NCCNCCO)SC4=C(C3=N1)C=C(C=C4)O
Structure:
CAS RN: 94617-27-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H14N4O
MOLECULAR WEIGHT: 254.28716
SMILES: CC1=CC=CN2C1=NC3=C(C(=CN=C32)NC(=O)C)C
Structure:
CAS RN: 148240-74-8
CAS Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methylbenzenesulfonate
OPENEYE Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methyl-benzenesulfonate
IUPAC Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonate
SYSTEMATIC NAME: calcium 2-[[1-[2,5-bis(chloranyl)-4-sulfonato-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-chloranyl-5-methyl-benzenesulfonate
MOLECULAR FORMULA: C17H11CaCl3N4O7S2
MOLECULAR WEIGHT: 593.85884
SMILES: CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Ca+2]
Structure:
CAS RN: 691410-39-6
CAS Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methylbenzenesulfonate
OPENEYE Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methyl-benzenesulfonate
IUPAC Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonate
SYSTEMATIC NAME: calcium 2-[[1-[2,5-bis(chloranyl)-4-sulfonato-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-chloranyl-5-methyl-benzenesulfonate
MOLECULAR FORMULA: C17H11CaCl3N4O7S2
MOLECULAR WEIGHT: 593.85884
SMILES: CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Ca+2]
Structure:
CAS RN: 94612-72-3
CAS Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methylbenzenesulfonate
OPENEYE Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonato-phenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-5-methyl-benzenesulfonate
IUPAC Name: calcium 4-chloro-2-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonate
SYSTEMATIC NAME: calcium 2-[[1-[2,5-bis(chloranyl)-4-sulfonato-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-chloranyl-5-methyl-benzenesulfonate
MOLECULAR FORMULA: C17H11CaCl3N4O7S2
MOLECULAR WEIGHT: 593.85884
SMILES: CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[Ca+2]
Structure:
CAS RN: 94593-72-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C60H80N2O21
MOLECULAR WEIGHT: 1165.278
SMILES: CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC5C(C(O4)C)OC6C(O5)CC(=O)C(O6)C)N(C)C)C(=C7C(=C2)C(=O)C8=C(C7=O)C=CC=C8O)O)OC9CC(C(C(O9)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)N(C)C)O
Structure:
CAS RN: 94593-25-6
CAS Name: 2,6-dimethoxybenzoic acid [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] ester
OPENEYE Name: [ethyl-[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino] 2,6-dimethoxybenzoate
IUPAC Name: [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,6-dimethoxybenzoate
SYSTEMATIC NAME: [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,6-dimethoxybenzoate
MOLECULAR FORMULA: C21H24F3NO4
MOLECULAR WEIGHT: 411.41477
SMILES: CCN(C(C)CC1=CC(=CC=C1)C(F)(F)F)OC(=O)C2=C(C=CC=C2OC)OC
Structure:
CAS RN: 94552-14-4
CAS Name: 4-aminobenzenesulfonic acid; benzene-1,3-diol; 2,4-dimethylaniline
OPENEYE Name: 4-aminobenzenesulfonic acid; benzene-1,3-diol; 2,4-dimethylaniline
IUPAC Name: 4-aminobenzenesulfonic acid; benzene-1,3-diol; 2,4-dimethylaniline
SYSTEMATIC NAME: 4-azanylbenzenesulfonic acid; benzene-1,3-diol; 2,4-dimethylaniline
MOLECULAR FORMULA: C20H24N2O5S
MOLECULAR WEIGHT: 404.47996
SMILES: CC1=CC(=C(C=C1)N)C.C1=CC(=CC(=C1)O)O.C1=CC(=CC=C1N)S(=O)(=O)O
Structure:
CAS RN: 94530-90-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C33H26O17
MOLECULAR WEIGHT: 694.54934
SMILES: C1C2C([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)C4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Structure:
CAS RN: 94515-15-8
CAS Name: 2-(4-nitrophenyl)-3-(1-pyrrolidinyl)propanoic acid methyl ester
OPENEYE Name: methyl 2-(4-nitrophenyl)-3-pyrrolidin-1-yl-propanoate
IUPAC Name: methyl 2-(4-nitrophenyl)-3-pyrrolidin-1-ylpropanoate
SYSTEMATIC NAME: methyl 2-(4-nitrophenyl)-3-pyrrolidin-1-yl-propanoate
MOLECULAR FORMULA: C14H18N2O4
MOLECULAR WEIGHT: 278.30372
SMILES: COC(=O)C(CN1CCCC1)C2=CC=C(C=C2)[N+](=O)[O-]
Structure:
CAS RN: 94442-17-8
CAS Name: 4-propylbenzoic acid [4-[(2S)-2-methylbutyl]phenyl] ester
OPENEYE Name: [4-[(2S)-2-methylbutyl]phenyl] 4-propylbenzoate
IUPAC Name: [4-[(2S)-2-methylbutyl]phenyl] 4-propylbenzoate
SYSTEMATIC NAME: [4-[(2S)-2-methylbutyl]phenyl] 4-propylbenzoate
MOLECULAR FORMULA: C21H26O2
MOLECULAR WEIGHT: 310.42994
SMILES: CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
Structure:
CAS RN: 94423-99-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C41H57N9O10S
MOLECULAR WEIGHT: 868.01058
SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CS(=O)(=O)O
Structure:
CAS RN: 94406-15-2
CAS Name: 1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxaldehyde
OPENEYE Name: 1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde
IUPAC Name: 1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde
SYSTEMATIC NAME: 1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde
MOLECULAR FORMULA: C13H20O
MOLECULAR WEIGHT: 192.2973
SMILES: CC1(CC(C2=CCCCC21)(C)C=O)C
Structure:
CAS RN: 94336-05-7
CAS Name: 1-[(2-chlorophenyl)methyl]-3-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]urea
OPENEYE Name: 1-[(2-chlorophenyl)methyl]-3-[4-(1,1-dichloro-2,2-difluoro-ethoxy)phenyl]urea
IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[4-(1,1-dichloro-2,2-difluoroethoxy)phenyl]urea
SYSTEMATIC NAME: 1-[4-[1,1-bis(chloranyl)-2,2-bis(fluoranyl)ethoxy]phenyl]-3-[(2-chlorophenyl)methyl]urea
MOLECULAR FORMULA: C16H13Cl3F2N2O2
MOLECULAR WEIGHT: 409.642426
SMILES: C1=CC=C(C(=C1)CNC(=O)NC2=CC=C(C=C2)OC(C(F)F)(Cl)Cl)Cl
Structure:
CAS RN: 94333-50-3
CAS Name: 2-ethyl-3,6,6-trimethyl-1-cyclohexenecarboxylic acid ethyl ester
OPENEYE Name: ethyl 2-ethyl-3,6,6-trimethyl-cyclohexene-1-carboxylate
IUPAC Name: ethyl 2-ethyl-3,6,6-trimethylcyclohexene-1-carboxylate
SYSTEMATIC NAME: ethyl 2-ethyl-3,6,6-trimethyl-cyclohexene-1-carboxylate
MOLECULAR FORMULA: C14H24O2
MOLECULAR WEIGHT: 224.33916
SMILES: CCC1=C(C(CCC1C)(C)C)C(=O)OCC
Structure:
disodium 2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]naphthalene-1-sulphonate
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