CAS RN: 7399-66-8
CAS Name: 3-(2-methylcyclohexyl)-2H-oxatriazol-3-ium-5-one
OPENEYE Name: 3-(2-methylcyclohexyl)-2H-oxatriazol-3-ium-5-one
IUPAC Name: 3-(2-methylcyclohexyl)-2H-oxatriazol-3-ium-5-one
SYSTEMATIC NAME: 3-(2-methylcyclohexyl)-2H-1,2,3,4-oxatriazol-3-ium-5-one
MOLECULAR FORMULA: C8H14N3O2+
MOLECULAR WEIGHT: 184.21566
SMILES: CC1CCCCC1[N+]2=NC(=O)ON2
Structure:
CAS RN: 22164-16-5
CAS Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-7-methyl-3H-purin-9-ium-6-one
OPENEYE Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3H-purin-9-ium-6-one
IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-one
SYSTEMATIC NAME: 2-azanyl-9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-one
MOLECULAR FORMULA: C11H16N5O5+
MOLECULAR WEIGHT: 298.27524
SMILES: CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 524-35-6
CAS Name: 2-amino-7,9-dimethyl-3H-purin-9-ium-6-one
OPENEYE Name: 2-amino-7,9-dimethyl-3H-purin-9-ium-6-one
IUPAC Name: 2-amino-7,9-dimethyl-3H-purin-9-ium-6-one
SYSTEMATIC NAME: 2-azanyl-7,9-dimethyl-3H-purin-9-ium-6-one
MOLECULAR FORMULA: C7H10N5O+
MOLECULAR WEIGHT: 180.1872
SMILES: CN1C=[N+](C2=C1C(=O)N=C(N2)N)C
Structure:
CAS RN: 5752-21-6
CAS Name: 7,9-dimethyl-3H-purin-9-ium-2,6-dione
OPENEYE Name: 7,9-dimethyl-3H-purin-9-ium-2,6-dione
IUPAC Name: 7,9-dimethyl-3H-purin-9-ium-2,6-dione
SYSTEMATIC NAME: 7,9-dimethyl-3H-purin-9-ium-2,6-dione
MOLECULAR FORMULA: C7H9N4O2+
MOLECULAR WEIGHT: 181.17196
SMILES: CN1C=[N+](C2=C1C(=O)NC(=O)N2)C
Structure:
CAS RN: 7147-08-2
CAS Name: amino-(4-methoxycyclohexyl)-(4-methoxyphenoxy)-(4-methoxyphenyl)boranuide
OPENEYE Name: amino-(4-methoxycyclohexyl)-(4-methoxyphenoxy)-(4-methoxyphenyl)boranuide
IUPAC Name: amino-(4-methoxycyclohexyl)-(4-methoxyphenoxy)-(4-methoxyphenyl)boranuide
SYSTEMATIC NAME: azanyl-(4-methoxycyclohexyl)-(4-methoxyphenoxy)-(4-methoxyphenyl)boranuide
MOLECULAR FORMULA: C21H28BNO4
MOLECULAR WEIGHT: 369.26232
SMILES: [B-](C1=CC=C(C=C1)OC)([C+]2CCC(CC2)OC)(N)OC3=CC=C(C=C3)OC
Structure:
CAS RN: 7147-06-0
CAS Name: 2-[2-[2-[2-(1,3-dihydro-1,3,2-benzodiazaborol-2-yl)phenyl]ethynyl]phenyl]-1,3-dihydro-1,3,2-benzodiazaborole
OPENEYE Name: 2-[2-[2-[2-(1,3-dihydro-1,3,2-benzodiazaborol-2-yl)phenyl]ethynyl]phenyl]-1,3-dihydro-1,3,2-benzodiazaborole
IUPAC Name: 2-[2-[2-[2-(1,3-dihydro-1,3,2-benzodiazaborol-2-yl)phenyl]ethynyl]phenyl]-1,3-dihydro-1,3,2-benzodiazaborole
SYSTEMATIC NAME: 2-[2-[2-[2-(1,3-dihydro-1,3,2-benzodiazaborol-2-yl)phenyl]ethynyl]phenyl]-1,3-dihydro-1,3,2-benzodiazaborole
MOLECULAR FORMULA: C26H20B2N4
MOLECULAR WEIGHT: 410.0858
SMILES: B1(NC2=CC=CC=C2N1)C3=CC=CC=C3C#CC4=CC=CC=C4B5NC6=CC=CC=C6N5
Structure:
CAS RN: 6938-63-2
CAS Name: 2-acetyl-4-oxo-4-phenyl-2-(phenylmethyl)butanoic acid ethyl ester
OPENEYE Name: ethyl 2-acetyl-2-benzyl-4-oxo-4-phenyl-butanoate
IUPAC Name: ethyl 2-acetyl-2-benzyl-4-oxo-4-phenylbutanoate
SYSTEMATIC NAME: ethyl 2-ethanoyl-4-oxidanylidene-4-phenyl-2-(phenylmethyl)butanoate
MOLECULAR FORMULA: C21H22O4
MOLECULAR WEIGHT: 338.39698
SMILES: CCOC(=O)C(CC1=CC=CC=C1)(CC(=O)C2=CC=CC=C2)C(=O)C
Structure:
CAS RN: 639-90-7
CAS Name: bis(1-aziridinyl)-(2-chloroethoxy)-sulfanylidenephosphorane
OPENEYE Name: bis(aziridin-1-yl)-(2-chloroethoxy)-thioxo-$l^{5}-phosphane
IUPAC Name: bis(aziridin-1-yl)-(2-chloroethoxy)-sulfanylidene-$l^{5}-phosphane
SYSTEMATIC NAME: bis(aziridin-1-yl)-(2-chloroethyloxy)-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C6H12ClN2OPS
MOLECULAR WEIGHT: 226.664041
SMILES: C1CN1P(=S)(N2CC2)OCCCl
Structure:
CAS RN: 6963-21-9
CAS Name: 2-chloro-2,3,3-triphenyl-1,4-dioxane
OPENEYE Name: 2-chloro-2,3,3-triphenyl-1,4-dioxane
IUPAC Name: 2-chloro-2,3,3-triphenyl-1,4-dioxane
SYSTEMATIC NAME: 2-chloranyl-2,3,3-triphenyl-1,4-dioxane
MOLECULAR FORMULA: C22H19ClO2
MOLECULAR WEIGHT: 350.83806
SMILES: C1COC(C(O1)(C2=CC=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)Cl
Structure:
CAS RN: 6963-07-1
CAS Name: bromo-[2-(2-hydroxyethoxy)cyclohexyl]mercury
OPENEYE Name: bromo-[2-(2-hydroxyethoxy)cyclohexyl]mercury
IUPAC Name: bromo-[2-(2-hydroxyethoxy)cyclohexyl]mercury
SYSTEMATIC NAME: bromanyl-[2-(2-hydroxyethyloxy)cyclohexyl]mercury
MOLECULAR FORMULA: C8H15BrHgO2
MOLECULAR WEIGHT: 423.6975
SMILES: C1CCC(C(C1)OCCO)[Hg]Br
Structure:
CAS RN: 52217-89-7
CAS Name: bromo-[[5-(bromomercuriomethyl)-2-oxolanyl]methyl]mercury
OPENEYE Name: bromo-[[5-(bromomercuriomethyl)tetrahydrofuran-2-yl]methyl]mercury
IUPAC Name: bromo-[[5-(bromomercuriomethyl)oxolan-2-yl]methyl]mercury
SYSTEMATIC NAME: bromanyl-[[5-(bromanylmercuriomethyl)oxolan-2-yl]methyl]mercury
MOLECULAR FORMULA: C6H10Br2Hg2O
MOLECULAR WEIGHT: 659.131
SMILES: C1CC(OC1C[Hg]Br)C[Hg]Br
Structure:
CAS RN: 2725-69-1
CAS Name: trichloro(diethyl)phosphorane
OPENEYE Name: trichloro(diethyl)-$l^{5}-phosphane
IUPAC Name: trichloro(diethyl)-$l^{5}-phosphane
SYSTEMATIC NAME: tris(chloranyl)-diethyl-$l^{5}-phosphane
MOLECULAR FORMULA: C4H10Cl3P
MOLECULAR WEIGHT: 195.454961
SMILES: CCP(CC)(Cl)(Cl)Cl
Structure:
CAS RN: 6938-85-8
CAS Name: (2,3-dihydroxy-2-methylpropyl)-iodomercury
OPENEYE Name: (2,3-dihydroxy-2-methyl-propyl)-iodo-mercury
IUPAC Name: (2,3-dihydroxy-2-methylpropyl)-iodomercury
SYSTEMATIC NAME: iodanyl-[2-methyl-2,3-bis(oxidanyl)propyl]mercury
MOLECULAR FORMULA: C4H9HgIO2
MOLECULAR WEIGHT: 416.60753
SMILES: CC(CO)(C[Hg]I)O
Structure:
CAS RN: 6938-84-7
CAS Name: [2,3-dihydroxy-4-(iodomercurio)butyl]-iodomercury
OPENEYE Name: [2,3-dihydroxy-4-(iodomercurio)butyl]-iodo-mercury
IUPAC Name: [2,3-dihydroxy-4-(iodomercurio)butyl]-iodomercury
SYSTEMATIC NAME: iodanyl-[4-(iodanylmercurio)-2,3-bis(oxidanyl)butyl]mercury
MOLECULAR FORMULA: C4H8Hg2I2O2
MOLECULAR WEIGHT: 743.09406
SMILES: C(C(C(C[Hg]I)O)O)[Hg]I
Structure:
CAS RN: 12687-37-5
CAS Name: 1-(1-naphthalenyl)-2-propanamine
OPENEYE Name: 1-(1-naphthyl)propan-2-amine
IUPAC Name: 1-naphthalen-1-ylpropan-2-amine
SYSTEMATIC NAME: 1-naphthalen-1-ylpropan-2-amine
MOLECULAR FORMULA: C13H15N
MOLECULAR WEIGHT: 185.2649
SMILES: CC(CC1=CC=CC2=CC=CC=C21)N
Structure:
CAS RN: 83285-95-4
CAS Name: trimethyl-[9-(2-oxanyl)-6-purinyl]ammonium
OPENEYE Name: trimethyl-(9-tetrahydropyran-2-ylpurin-6-yl)ammonium
IUPAC Name: trimethyl-[9-(oxan-2-yl)purin-6-yl]azanium
SYSTEMATIC NAME: trimethyl-[9-(oxan-2-yl)purin-6-yl]azanium
MOLECULAR FORMULA: C13H20N5O+
MOLECULAR WEIGHT: 262.3308
SMILES: C[N+](C)(C)C1=NC=NC2=C1N=CN2C3CCCCO3
Structure:
CAS RN: 22374-48-7
CAS Name: 2-amino-1-cyclohexanone
OPENEYE Name: 2-aminocyclohexanone
IUPAC Name: 2-aminocyclohexan-1-one
SYSTEMATIC NAME: 2-azanylcyclohexan-1-one
MOLECULAR FORMULA: C6H11NO
MOLECULAR WEIGHT: 113.15764
SMILES: C1CCC(=O)C(C1)N
Structure:
CAS RN: 5834-52-6
CAS Name: N-[bis(1-aziridinyl)phosphoryl]-1-hexanamine
OPENEYE Name: N-[bis(aziridin-1-yl)phosphoryl]hexan-1-amine
IUPAC Name: N-[bis(aziridin-1-yl)phosphoryl]hexan-1-amine
SYSTEMATIC NAME: N-[bis(aziridin-1-yl)phosphoryl]hexan-1-amine
MOLECULAR FORMULA: C10H22N3OP
MOLECULAR WEIGHT: 231.274941
SMILES: CCCCCCNP(=O)(N1CC1)N2CC2
Structure:
CAS RN: 67037-65-4
CAS Name: bis(1-aziridinyl)-hexoxy-sulfanylidenephosphorane
OPENEYE Name: bis(aziridin-1-yl)-hexoxy-thioxo-$l^{5}-phosphane
IUPAC Name: bis(aziridin-1-yl)-hexoxy-sulfanylidene-$l^{5}-phosphane
SYSTEMATIC NAME: bis(aziridin-1-yl)-hexoxy-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C10H21N2OPS
MOLECULAR WEIGHT: 248.325301
SMILES: CCCCCCOP(=S)(N1CC1)N2CC2
Structure:
CAS RN: 3166-77-6
CAS Name: 2-(2,3,5-trimethoxyphenyl)ethanamine
OPENEYE Name: 2-(2,3,5-trimethoxyphenyl)ethanamine
IUPAC Name: 2-(2,3,5-trimethoxyphenyl)ethanamine
SYSTEMATIC NAME: 2-(2,3,5-trimethoxyphenyl)ethanamine
MOLECULAR FORMULA: C11H17NO3
MOLECULAR WEIGHT: 211.25758
SMILES: COC1=CC(=C(C(=C1)CCN)OC)OC
Structure:
CAS RN: 23668-11-3
CAS Name: 2-hydroxy-6-methylbenzoic acid [5-(3-acetylanilino)-4-amino-3-[[dimethylamino(oxo)methyl]amino]-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl ester
OPENEYE Name: [5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methyl-cyclopentyl]methyl 2-hydroxy-6-methyl-benzoate
IUPAC Name: [5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
SYSTEMATIC NAME: [4-azanyl-3-(dimethylcarbamoylamino)-5-[(3-ethanoylphenyl)amino]-3-(1-hydroxyethyl)-2-methyl-1,2-bis(oxidanyl)cyclopentyl]methyl 2-methyl-6-oxidanyl-benzoate
MOLECULAR FORMULA: C28H38N4O8
MOLECULAR WEIGHT: 558.62332
SMILES: CC1=C(C(=CC=C1)O)C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O
Structure:
CAS RN: 93948-83-5
CAS Name: 1-phenyl-1-cyclopentanecarboxylic acid 4-(dimethylamino)but-2-ynyl ester
OPENEYE Name: 4-(dimethylamino)but-2-ynyl 1-phenylcyclopentanecarboxylate
IUPAC Name: 4-(dimethylamino)but-2-ynyl 1-phenylcyclopentane-1-carboxylate
SYSTEMATIC NAME: 4-(dimethylamino)but-2-ynyl 1-phenylcyclopentane-1-carboxylate
MOLECULAR FORMULA: C18H23NO2
MOLECULAR WEIGHT: 285.38072
SMILES: CN(C)CC#CCOC(=O)C1(CCCC1)C2=CC=CC=C2
Structure:
CAS RN: 72836-41-0
CAS Name: 3-[(4-chlorophenyl)methyl]-2H-oxadiazol-3-ium-5-one
OPENEYE Name: 3-[(4-chlorophenyl)methyl]-2H-oxadiazol-3-ium-5-one
IUPAC Name: 3-[(4-chlorophenyl)methyl]-2H-oxadiazol-3-ium-5-one
SYSTEMATIC NAME: 3-[(4-chlorophenyl)methyl]-2H-1,2,3-oxadiazol-3-ium-5-one
MOLECULAR FORMULA: C9H8ClN2O2+
MOLECULAR WEIGHT: 211.62502
SMILES: C1=CC(=CC=C1C[N+]2=CC(=O)ON2)Cl
Structure:
CAS RN: 5021-38-5
CAS Name: 2-[(4-methylphenyl)methylamino]acetic acid
OPENEYE Name: 2-(p-tolylmethylamino)acetic acid
IUPAC Name: 2-[(4-methylphenyl)methylamino]acetic acid
SYSTEMATIC NAME: 2-[(4-methylphenyl)methylamino]ethanoic acid
MOLECULAR FORMULA: C10H13NO2
MOLECULAR WEIGHT: 179.21572
SMILES: CC1=CC=C(C=C1)CNCC(=O)O
Structure:
CAS RN: 6635-84-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H29NO6
MOLECULAR WEIGHT: 427.49016
SMILES: CC1(OC2C3C(C(OC(O3)C4=CC=CC=C4)CN(CCO)C5=CC=CC=C5)OC2O1)C
Structure:
CAS RN: 6635-78-5
CAS Name: acetic acid [5-[2-(acetylthio)-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ester
OPENEYE Name: [5-[2-acetylsulfanyl-1-(p-tolylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
IUPAC Name: [5-[2-acetylsulfanyl-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
SYSTEMATIC NAME: [5-[2-ethanoylsulfanyl-1-(4-methylphenyl)sulfonyloxy-ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanoate
MOLECULAR FORMULA: C20H26O9S2
MOLECULAR WEIGHT: 474.54504
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(CSC(=O)C)C2C(C3C(O2)OC(O3)(C)C)OC(=O)C
Structure:
CAS RN: 6945-63-7
CAS Name: N-[[4-(3-chlorophenyl)-1-piperazinyl]-(2,4,5-trichlorophenoxy)phosphinothioyl]methanamine
OPENEYE Name: N-[[4-(3-chlorophenyl)piperazin-1-yl]-(2,4,5-trichlorophenoxy)phosphinothioyl]methanamine
IUPAC Name: N-[[4-(3-chlorophenyl)piperazin-1-yl]-(2,4,5-trichlorophenoxy)phosphinothioyl]methanamine
SYSTEMATIC NAME: N-[[4-(3-chlorophenyl)piperazin-1-yl]-[2,4,5-tris(chloranyl)phenoxy]phosphinothioyl]methanamine
MOLECULAR FORMULA: C17H18Cl4N3OPS
MOLECULAR WEIGHT: 485.195081
SMILES: CNP(=S)(N1CCN(CC1)C2=CC(=CC=C2)Cl)OC3=CC(=C(C=C3Cl)Cl)Cl
Structure:
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