CAS RN: 5227-51-0
CAS Name: 1-methyl-2-azepanecarboxylic acid
OPENEYE Name: 1-methylazepane-2-carboxylic acid
IUPAC Name: 1-methylazepane-2-carboxylic acid
SYSTEMATIC NAME: 1-methylazepane-2-carboxylic acid
MOLECULAR FORMULA: C8H15NO2
MOLECULAR WEIGHT: 157.2102
SMILES: CN1CCCCCC1C(=O)O
Structure:
CAS RN: 165534-43-0
CAS Name: phosphoric acid diethyl (4-oxo-1,2,3-benzotriazin-3-yl) ester
OPENEYE Name: diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
IUPAC Name: diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
SYSTEMATIC NAME: diethyl (4-oxidanylidene-1,2,3-benzotriazin-3-yl) phosphate
MOLECULAR FORMULA: C11H14N3O5P
MOLECULAR WEIGHT: 299.219721
SMILES: CCOP(=O)(OCC)ON1C(=O)C2=CC=CC=C2N=N1
Structure:
CAS RN: 17292-62-5
CAS Name: sodium cyanoazanide
OPENEYE Name: sodium cyanoazanide
IUPAC Name: sodium cyanoazanide
SYSTEMATIC NAME: sodium cyanoazanide
MOLECULAR FORMULA: CHN2Na
MOLECULAR WEIGHT: 64.02181
SMILES: C(#N)[NH-].[Na+]
Structure:
CAS RN: 58026-14-5
CAS Name: 2-methoxy-4-phenylmethoxybenzaldehyde
OPENEYE Name: 4-benzyloxy-2-methoxy-benzaldehyde
IUPAC Name: 2-methoxy-4-phenylmethoxybenzaldehyde
SYSTEMATIC NAME: 2-methoxy-4-phenylmethoxy-benzaldehyde
MOLECULAR FORMULA: C15H14O3
MOLECULAR WEIGHT: 242.26986
SMILES: COC1=C(C=CC(=C1)OCC2=CC=CC=C2)C=O
Structure:
CAS RN: 180207-57-2
CAS Name: 2-(1H-pyrazol-4-yl)ethanol
OPENEYE Name: 2-(1H-pyrazol-4-yl)ethanol
IUPAC Name: 2-(1H-pyrazol-4-yl)ethanol
SYSTEMATIC NAME: 2-(1H-pyrazol-4-yl)ethanol
MOLECULAR FORMULA: C5H8N2O
MOLECULAR WEIGHT: 112.12982
SMILES: C1=C(C=NN1)CCO
Structure:
CAS RN: 6936-73-8
CAS Name: 2-diazonio-1-methoxy-3-(2-nitrophenyl)-3-oxo-1-propen-1-olate
OPENEYE Name: 2-diazonio-1-methoxy-3-(2-nitrophenyl)-3-oxo-prop-1-en-1-olate
IUPAC Name: 2-diazonio-1-methoxy-3-(2-nitrophenyl)-3-oxoprop-1-en-1-olate
SYSTEMATIC NAME: 2-diazonio-1-methoxy-3-(2-nitrophenyl)-3-oxidanylidene-prop-1-en-1-olate
MOLECULAR FORMULA: C10H7N3O5
MOLECULAR WEIGHT: 249.17968
SMILES: COC(=C(C(=O)C1=CC=CC=C1[N+](=O)[O-])[N+]#N)[O-]
Structure:
CAS RN: 22171-15-9
CAS Name: (4-phenylmethoxyphenyl)methanamine
OPENEYE Name: (4-benzyloxyphenyl)methanamine
IUPAC Name: (4-phenylmethoxyphenyl)methanamine
SYSTEMATIC NAME: (4-phenylmethoxyphenyl)methanamine
MOLECULAR FORMULA: C14H15NO
MOLECULAR WEIGHT: 213.275
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)CN
Structure:
CAS RN: 75644-90-5
CAS Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxybutanoic acid
OPENEYE Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoic acid
IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SYSTEMATIC NAME: 2-[[2-[[2-[2-[[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoic acid
MOLECULAR FORMULA: C33H46N6O10
MOLECULAR WEIGHT: 686.75254
SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 68-19-9
CAS Name: cobalt(3+); [5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propyl]amino]pr
OPENEYE Name: cobaltic [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]prop
IUPAC Name: cobalt(3+); [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-
SYSTEMATIC NAME: cobalt(3+); [5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3
MOLECULAR FORMULA: C63H88CoN14O14P
MOLECULAR WEIGHT: 1355.365181
SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
Structure:
CAS RN: 2211-98-5
CAS Name: sodium 4-dodecylbenzenesulfonate
OPENEYE Name: sodium 4-dodecylbenzenesulfonate
IUPAC Name: sodium 4-dodecylbenzenesulfonate
SYSTEMATIC NAME: sodium 4-dodecylbenzenesulfonate
MOLECULAR FORMULA: C18H29NaO3S
MOLECULAR WEIGHT: 348.47583
SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
Structure:
CAS RN: 60693-33-6
CAS Name: 4-(2,5-dioxo-1-pyrrolidinyl)benzoate
OPENEYE Name: 4-(2,5-dioxopyrrolidin-1-yl)benzoate
IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SYSTEMATIC NAME: 4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate
MOLECULAR FORMULA: C11H8NO4-
MOLECULAR WEIGHT: 218.18552
SMILES: C1CC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 686-57-7
CAS Name: 1-(2-cyanoethyl)-1-methylthiourea
OPENEYE Name: 1-(2-cyanoethyl)-1-methyl-thiourea
IUPAC Name: 1-(2-cyanoethyl)-1-methylthiourea
SYSTEMATIC NAME: 1-(2-cyanoethyl)-1-methyl-thiourea
MOLECULAR FORMULA: C5H9N3S
MOLECULAR WEIGHT: 143.21006
SMILES: CN(CCC#N)C(=S)N
Structure:
CAS RN: 90610-93-8
CAS Name: 6-(dimethylamino)-N,N-dimethyl-7H-purine-2-sulfonamide
OPENEYE Name: 6-(dimethylamino)-N,N-dimethyl-7H-purine-2-sulfonamide
IUPAC Name: 6-(dimethylamino)-N,N-dimethyl-7H-purine-2-sulfonamide
SYSTEMATIC NAME: 6-(dimethylamino)-N,N-dimethyl-7H-purine-2-sulfonamide
MOLECULAR FORMULA: C9H14N6O2S
MOLECULAR WEIGHT: 270.31146
SMILES: CN(C)C1=NC(=NC2=C1NC=N2)S(=O)(=O)N(C)C
Structure:
CAS RN: 4897-83-0
CAS Name: 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydrobenzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
OPENEYE Name: 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydrobenzofuran-5-yl)methylene]pyrrolidine-2,3-dione
IUPAC Name: 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
SYSTEMATIC NAME: 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-oxidanyl-methylidene]pyrrolidine-2,3-dione
MOLECULAR FORMULA: C28H35N3O4
MOLECULAR WEIGHT: 477.5952
SMILES: CCN(CC)CCN1C(C(=C(C2=CC3=C(C=C2)OC(C3)C)O)C(=O)C1=O)C4=CC=C(C=C4)N(C)C
Structure:
CAS RN: 3545-76-4
CAS Name: 9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl)-3H-purin-6-one
OPENEYE Name: 9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-3H-purin-6-one
IUPAC Name: 9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-3H-purin-6-one
SYSTEMATIC NAME: 9-[2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3H-purin-6-one
MOLECULAR FORMULA: C10H11N4O7P
MOLECULAR WEIGHT: 330.190701
SMILES: C1C2C(C(C(O2)N3C=NC4=C3NC=NC4=O)O)OP(=O)(O1)O
Structure:
CAS RN: 95274-12-7
CAS Name: 2-[1-(phenylmethyl)-3-pyrrolidinyl]acetic acid methyl ester
OPENEYE Name: methyl 2-(1-benzylpyrrolidin-3-yl)acetate
IUPAC Name: methyl 2-(1-benzylpyrrolidin-3-yl)acetate
SYSTEMATIC NAME: methyl 2-[1-(phenylmethyl)pyrrolidin-3-yl]ethanoate
MOLECULAR FORMULA: C14H19NO2
MOLECULAR WEIGHT: 233.30616
SMILES: COC(=O)CC1CCN(C1)CC2=CC=CC=C2
Structure:
CAS RN: 219313-00-5
CAS Name: 4-(2,4,6-trichlorophenoxy)-1-butanol
OPENEYE Name: 4-(2,4,6-trichlorophenoxy)butan-1-ol
IUPAC Name: 4-(2,4,6-trichlorophenoxy)butan-1-ol
SYSTEMATIC NAME: 4-[2,4,6-tris(chloranyl)phenoxy]butan-1-ol
MOLECULAR FORMULA: C10H11Cl3O2
MOLECULAR WEIGHT: 269.55214
SMILES: C1=C(C=C(C(=C1Cl)OCCCCO)Cl)Cl
Structure:
CAS RN: 20446-94-0
CAS Name: N-[[[[ethoxy-[[(phenylhydrazo)-sulfanylidenemethyl]amino]phosphoryl]amino]-sulfanylidenemethyl]amino]carbamic acid ethyl ester
OPENEYE Name: ethyl N-[[(anilinocarbamothioylamino)-ethoxy-phosphoryl]carbamothioylamino]carbamate
IUPAC Name: ethyl N-[[(anilinocarbamothioylamino)-ethoxyphosphoryl]carbamothioylamino]carbamate
SYSTEMATIC NAME: ethyl N-[[ethoxy-(phenylazanylcarbamothioylamino)phosphoryl]carbamothioylamino]carbamate
MOLECULAR FORMULA: C13H21N6O4PS2
MOLECULAR WEIGHT: 420.447401
SMILES: CCOC(=O)NNC(=S)NP(=O)(NC(=S)NNC1=CC=CC=C1)OCC
Structure:
CAS RN: 65331-38-6
CAS Name: N-(4-chlorophenyl)carbamodithioic acid (trichloromethylthio) ester
OPENEYE Name: trichloromethylsulfanyl N-(4-chlorophenyl)carbamodithioate
IUPAC Name: trichloromethylsulfanyl N-(4-chlorophenyl)carbamodithioate
SYSTEMATIC NAME: trichloromethylsulfanyl N-(4-chlorophenyl)carbamodithioate
MOLECULAR FORMULA: C8H5Cl4NS3
MOLECULAR WEIGHT: 353.139
SMILES: C1=CC(=CC=C1NC(=S)SSC(Cl)(Cl)Cl)Cl
Structure:
CAS RN: 26511-42-2
CAS Name: 2-(7H-purin-6-ylamino)butanedioic acid
OPENEYE Name: 2-(7H-purin-6-ylamino)butanedioic acid
IUPAC Name: 2-(7H-purin-6-ylamino)butanedioic acid
SYSTEMATIC NAME: 2-(7H-purin-6-ylamino)butanedioic acid
MOLECULAR FORMULA: C9H9N5O4
MOLECULAR WEIGHT: 251.19886
SMILES: C1=NC2=C(N1)C(=NC=N2)NC(CC(=O)O)C(=O)O
Structure:
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