CAS RN: 1207-20-1
CAS Name: 1-(3-phenoxyphenyl)-1-heptanone
OPENEYE Name: 1-(3-phenoxyphenyl)heptan-1-one
IUPAC Name: 1-(3-phenoxyphenyl)heptan-1-one
SYSTEMATIC NAME: 1-(3-phenoxyphenyl)heptan-1-one
MOLECULAR FORMULA: C19H22O2
MOLECULAR WEIGHT: 282.37678
SMILES: CCCCCCC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2
Structure:
CAS RN: 1204-82-6
CAS Name: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione; N,N-dimethylcarbamothioic acid S-[[dimethylamino(oxo)methyl]thio] ester
OPENEYE Name: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione; S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate
IUPAC Name: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione; S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate
SYSTEMATIC NAME: 3-[3,5-bis(chloranyl)phenyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione; S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate
MOLECULAR FORMULA: C19H23Cl2N3O4S2
MOLECULAR WEIGHT: 492.43962
SMILES: CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C.CN(C)C(=O)SSC(=O)N(C)C
Structure:
CAS RN: 1083-11-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H16N2O4
MOLECULAR WEIGHT: 348.35204
SMILES: CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
Structure:
CAS RN: 110351-92-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H16N2O4
MOLECULAR WEIGHT: 348.35204
SMILES: CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
Structure:
CAS RN: 12039-19-9
CAS Name: (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
OPENEYE Name: (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxy-phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
IUPAC Name: (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SYSTEMATIC NAME: (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-oxidanyl-phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
MOLECULAR FORMULA: C36H40N2O6
MOLECULAR WEIGHT: 596.7126
SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)OC)O)OC
Structure:
CAS RN: 110284-78-1
CAS Name: 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoic acid
OPENEYE Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
IUPAC Name: 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
SYSTEMATIC NAME: 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
MOLECULAR FORMULA: C13H12N2O5
MOLECULAR WEIGHT: 276.24478
SMILES: COC1=CC(=NC(=N1)OC2=CC=CC=C2C(=O)O)OC
Structure:
CAS RN: 12032-44-9
CAS Name: (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol
OPENEYE Name: (4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol
IUPAC Name: (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol
SYSTEMATIC NAME: (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-1,3,4-triol
MOLECULAR FORMULA: C20H28O3
MOLECULAR WEIGHT: 316.43452
SMILES: CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3C=C2)(C)C)C)O
Structure:
CAS RN: 12031-51-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H34O9
MOLECULAR WEIGHT: 490.54276
SMILES: CC(=C[C@H](C(C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@@]3(CO3)[C@@H]4[C@@H](O4)CC2=C)OC(=O)C)OC(=O)C)OC(=O)C)C
Structure:
CAS RN: 12029-85-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H34O10
MOLECULAR WEIGHT: 506.54216
SMILES: CC(=C[C@@H](C(C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@@]3(CO3)[C@@H]4[C@H](O4)C[C@@]25CO5)OC(=O)C)OC(=O)C)OC(=O)C)C
Structure:
CAS RN: 12020-66-5
CAS Name: (2S)-2-(4-hydroxyphenyl)-5-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2S)-2-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
IUPAC Name: (2S)-2-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2S)-7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C22H24O10
MOLECULAR WEIGHT: 448.41996
SMILES: COC1=C2C(=O)C[C@H](OC2=CC(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
Structure:
CAS RN: 110159-30-3
CAS Name: 3-(3,5-dichlorophenyl)-1-(1-oxohexyl)imidazolidine-2,4-dione
OPENEYE Name: 3-(3,5-dichlorophenyl)-1-hexanoyl-imidazolidine-2,4-dione
IUPAC Name: 3-(3,5-dichlorophenyl)-1-hexanoylimidazolidine-2,4-dione
SYSTEMATIC NAME: 3-[3,5-bis(chloranyl)phenyl]-1-hexanoyl-imidazolidine-2,4-dione
MOLECULAR FORMULA: C15H16Cl2N2O3
MOLECULAR WEIGHT: 343.20514
SMILES: CCCCCC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
Structure:
CAS RN: 12015-77-9
CAS Name: 2-[bis[2-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetic acid
OPENEYE Name: 2-[bis[2-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethoxy]-2-oxo-ethyl]amino]acetic acid
IUPAC Name: 2-[bis[2-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetic acid
SYSTEMATIC NAME: 2-[bis[2-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethoxy]-2-oxidanylidene-ethyl]amino]ethanoic acid
MOLECULAR FORMULA: C18H27N7O10
MOLECULAR WEIGHT: 501.44788
SMILES: CC1=NCC(N1CCOC(=O)CN(CC(=O)O)CC(=O)OCCN2C(CN=C2C)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 1201-30-5
CAS Name: 1-(4-bromobutoxymethyl)-2,4,5-trichloroimidazole
OPENEYE Name: 1-(4-bromobutoxymethyl)-2,4,5-trichloro-imidazole
IUPAC Name: 1-(4-bromobutoxymethyl)-2,4,5-trichloroimidazole
SYSTEMATIC NAME: 1-(4-bromanylbutoxymethyl)-2,4,5-tris(chloranyl)imidazole
MOLECULAR FORMULA: C8H10BrCl3N2O
MOLECULAR WEIGHT: 336.4408
SMILES: C(CCBr)COCN1C(=C(N=C1Cl)Cl)Cl
Structure:
CAS RN: 12007-33-9
CAS Name: (3R,4R,4aR,8aR)-4-isocyano-8a-methyl-5-methylene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
OPENEYE Name: (1R,2R,4aR,8aR)-1-isocyano-2-isopropyl-4a-methyl-8-methylene-decalin
IUPAC Name: (3R,4R,4aR,8aR)-4-isocyano-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SYSTEMATIC NAME: (3R,4R,4aR,8aR)-4-isocyano-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
MOLECULAR FORMULA: C16H25N
MOLECULAR WEIGHT: 231.3764
SMILES: CC(C)[C@H]1CC[C@]2(CCCC(=C)[C@H]2[C@@H]1[N+]#[C-])C
Structure:
CAS RN: 12007-00-0
CAS Name: acetic acid [(2R,3S,8R,9S,10R,13R,14S,16S,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl ester
OPENEYE Name: [(2R,3S,8R,9S,10R,13R,14S,16S,17R)-2,16-diacetoxy-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
IUPAC Name: [(2R,3S,8R,9S,10R,13R,14S,16S,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SYSTEMATIC NAME: [(2R,3S,8R,9S,10R,13R,14S,16S,17R)-2,16-diacetyloxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl ethanoate
MOLECULAR FORMULA: C33H52O7
MOLECULAR WEIGHT: 560.76178
SMILES: C[C@H](CCCC(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@H](C4)O)OC(=O)C)C)COC(=O)C)OC(=O)C
Structure:
CAS RN: 12006-12-1
CAS Name: 2-imino-1,3,7-trimethyl-6-purinone
OPENEYE Name: 2-imino-1,3,7-trimethyl-purin-6-one
IUPAC Name: 2-imino-1,3,7-trimethylpurin-6-one
SYSTEMATIC NAME: 2-azanylidene-1,3,7-trimethyl-purin-6-one
MOLECULAR FORMULA: C8H11N5O
MOLECULAR WEIGHT: 193.20584
SMILES: CN1C=NC2=C1C(=O)N(C(=N)N2C)C
Structure:
CAS RN: 12006-10-9
CAS Name: acetic acid [(3R,7R,8R,9S,10R,13S,14S,15R,17R)-7,15-diacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl ester
OPENEYE Name: [(3R,7R,8R,9S,10R,13S,14S,15R,17R)-7,15-diacetoxy-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
IUPAC Name: [(3R,7R,8R,9S,10R,13S,14S,15R,17R)-7,15-diacetyloxy-3-hydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SYSTEMATIC NAME: [(3R,7R,8R,9S,10R,13S,14S,15R,17R)-7,15-diacetyloxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl ethanoate
MOLECULAR FORMULA: C33H52O7
MOLECULAR WEIGHT: 560.76178
SMILES: C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@H](C4)O)C)OC(=O)C)COC(=O)C)OC(=O)C
Structure:
CAS RN: 12006-08-5
CAS Name: 1,2,3-trichloro-4,5-diphenyl-6-(2,3,4,5-tetrachlorophenyl)benzene
OPENEYE Name: 1,2,3-trichloro-4,5-diphenyl-6-(2,3,4,5-tetrachlorophenyl)benzene
IUPAC Name: 1,2,3-trichloro-4,5-diphenyl-6-(2,3,4,5-tetrachlorophenyl)benzene
SYSTEMATIC NAME: 1,2,3-tris(chloranyl)-4,5-diphenyl-6-[2,3,4,5-tetrakis(chloranyl)phenyl]benzene
MOLECULAR FORMULA: C24H11Cl7
MOLECULAR WEIGHT: 547.51514
SMILES: C1=CC=C(C=C1)C2=C(C(=C(C(=C2C3=CC(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)C4=CC=CC=C4
Structure:
CAS RN: 120056-57-7
CAS Name: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
OPENEYE Name: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
IUPAC Name: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SYSTEMATIC NAME: (1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
MOLECULAR FORMULA: C17H19NO
MOLECULAR WEIGHT: 253.33886
SMILES: CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3
Structure:
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