CAS RN: 5415-84-9
CAS Name: 1,2,3,3-tetrachloro-1,1,2-trifluoropropane
OPENEYE Name: 1,2,3,3-tetrachloro-1,1,2-trifluoro-propane
IUPAC Name: 1,2,3,3-tetrachloro-1,1,2-trifluoropropane
SYSTEMATIC NAME: 1,2,3,3-tetrakis(chloranyl)-1,1,2-tris(fluoranyl)propane
MOLECULAR FORMULA: C3HCl4F3
MOLECULAR WEIGHT: 235.84725
SMILES: C(C(C(F)(F)Cl)(F)Cl)(Cl)Cl
Structure:
CAS RN: 7655-72-3
CAS Name: 3,5-dichloro-2-(trifluoromethyl)pyridine
OPENEYE Name: 3,5-dichloro-2-(trifluoromethyl)pyridine
IUPAC Name: 3,5-dichloro-2-(trifluoromethyl)pyridine
SYSTEMATIC NAME: 3,5-bis(chloranyl)-2-(trifluoromethyl)pyridine
MOLECULAR FORMULA: C6H2Cl2F3N
MOLECULAR WEIGHT: 215.98799
SMILES: C1=C(C=NC(=C1Cl)C(F)(F)F)Cl
Structure:
CAS RN: 89282-03-1
CAS Name: 2-prop-2-enoxy-3-prop-2-enylbenzoic acid methyl ester
OPENEYE Name: methyl 3-allyl-2-allyloxy-benzoate
IUPAC Name: methyl 2-prop-2-enoxy-3-prop-2-enylbenzoate
SYSTEMATIC NAME: methyl 2-prop-2-enoxy-3-prop-2-enyl-benzoate
MOLECULAR FORMULA: C14H16O3
MOLECULAR WEIGHT: 232.27504
SMILES: COC(=O)C1=C(C(=CC=C1)CC=C)OCC=C
Structure:
CAS RN: 6969-37-5
CAS Name: 1-amino-2-methyl-2-pentanol
OPENEYE Name: 1-amino-2-methyl-pentan-2-ol
IUPAC Name: 1-amino-2-methylpentan-2-ol
SYSTEMATIC NAME: 1-azanyl-2-methyl-pentan-2-ol
MOLECULAR FORMULA: C6H15NO
MOLECULAR WEIGHT: 117.1894
SMILES: CCCC(C)(CN)O
Structure:
CAS RN: 5558-29-2
CAS Name: 3-methyl-2-phenylbutanenitrile
OPENEYE Name: 3-methyl-2-phenyl-butanenitrile
IUPAC Name: 3-methyl-2-phenylbutanenitrile
SYSTEMATIC NAME: 3-methyl-2-phenyl-butanenitrile
MOLECULAR FORMULA: C11H13N
MOLECULAR WEIGHT: 159.22762
SMILES: CC(C)C(C#N)C1=CC=CC=C1
Structure:
CAS RN: 889-36-1
CAS Name: 1-(2-hydroxyethylamino)-2-butanol
OPENEYE Name: 1-(2-hydroxyethylamino)butan-2-ol
IUPAC Name: 1-(2-hydroxyethylamino)butan-2-ol
SYSTEMATIC NAME: 1-(2-hydroxyethylamino)butan-2-ol
MOLECULAR FORMULA: C6H15NO2
MOLECULAR WEIGHT: 133.1888
SMILES: CCC(CNCCO)O
Structure:
CAS RN: 1096-39-5
CAS Name: (3S,8S,9S,10R,13S,14S,17S)-17-(5-isoxazolyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,8S,9S,10R,13S,14S,17S)-17-isoxazol-5-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C22H31NO2
MOLECULAR WEIGHT: 341.48704
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CC=NO4)CC=C5[C@@]3(CC[C@@H](C5)O)C
Structure:
CAS RN: 54461-04-0
CAS Name: (3aS,3bR,4S,5aS,6S,8aS,8bS)-6-acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3,4,5,6,7,8,8a,8b,9,10-decahydroindeno[5,4-e]inden-2-one
OPENEYE Name: (3aS,3bR,4S,5aS,6S,8aS,8bS)-6-acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3,4,5,6,7,8,8a,8b,9,10-decahydroindeno[5,4-e]inden-2-one
IUPAC Name: (3aS,3bR,4S,5aS,6S,8aS,8bS)-6-acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3,4,5,6,7,8,8a,8b,9,10-decahydroindeno[5,4-e]inden-2-one
SYSTEMATIC NAME: (3aS,3bR,4S,5aS,6S,8aS,8bS)-6-ethanoyl-3b-fluoranyl-3a,5a-dimethyl-4-oxidanyl-3,4,5,6,7,8,8a,8b,9,10-decahydroindeno[5,4-e]inden-2-one
MOLECULAR FORMULA: C20H27FO3
MOLECULAR WEIGHT: 334.424983
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C[C@@]43C)F)O)C
Structure:
CAS RN: 2498-58-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H28O3
MOLECULAR WEIGHT: 304.42382
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]45[C@@]3(CCC(=O)[C@@H]4O5)C
Structure:
CAS RN: 85303-65-7
CAS Name: N,N-bis(2-chloropropyl)-3-fluoranthenamine
OPENEYE Name: N,N-bis(2-chloropropyl)fluoranthen-3-amine
IUPAC Name: N,N-bis(2-chloropropyl)fluoranthen-3-amine
SYSTEMATIC NAME: N,N-bis(2-chloranylpropyl)fluoranthen-3-amine
MOLECULAR FORMULA: C22H21Cl2N
MOLECULAR WEIGHT: 370.31484
SMILES: CC(CN(CC(C)Cl)C1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43)Cl
Structure:
CAS RN: 7355-92-2
CAS Name: N-(6-oxo-3-benzo[c][1]benzopyranyl)acetamide
OPENEYE Name: N-(6-oxobenzo[c]chromen-3-yl)acetamide
IUPAC Name: N-(6-oxobenzo[c]chromen-3-yl)acetamide
SYSTEMATIC NAME: N-(6-oxidanylidenebenzo[c]chromen-3-yl)ethanamide
MOLECULAR FORMULA: C15H11NO3
MOLECULAR WEIGHT: 253.25274
SMILES: CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2
Structure:
CAS RN: 5046-45-7
CAS Name: 2,2,2-trifluoro-N-(6-oxo-3-benzo[c][1]benzopyranyl)acetamide
OPENEYE Name: 2,2,2-trifluoro-N-(6-oxobenzo[c]chromen-3-yl)acetamide
IUPAC Name: 2,2,2-trifluoro-N-(6-oxobenzo[c]chromen-3-yl)acetamide
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)-N-(6-oxidanylidenebenzo[c]chromen-3-yl)ethanamide
MOLECULAR FORMULA: C15H8F3NO3
MOLECULAR WEIGHT: 307.22413
SMILES: C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C(F)(F)F)OC2=O
Structure:
CAS RN: 96027-29-1
CAS Name: 3-chloro-2-[(3,4-dichlorophenyl)methylideneamino]-9-fluorenone
OPENEYE Name: 3-chloro-2-[(3,4-dichlorophenyl)methyleneamino]fluoren-9-one
IUPAC Name: 3-chloro-2-[(3,4-dichlorophenyl)methylideneamino]fluoren-9-one
SYSTEMATIC NAME: 3-chloranyl-2-[(3,4-dichlorophenyl)methylideneamino]fluoren-9-one
MOLECULAR FORMULA: C20H10Cl3NO
MOLECULAR WEIGHT: 386.6585
SMILES: C1=CC=C2C(=C1)C3=CC(=C(C=C3C2=O)N=CC4=CC(=C(C=C4)Cl)Cl)Cl
Structure:
CAS RN: 88805-35-0
CAS Name: [4-(4-benzoylphenoxy)phenyl]-phenylmethanone
OPENEYE Name: [4-(4-benzoylphenoxy)phenyl]-phenyl-methanone
IUPAC Name: [4-(4-benzoylphenoxy)phenyl]-phenylmethanone
SYSTEMATIC NAME: phenyl-[4-[4-(phenylcarbonyl)phenoxy]phenyl]methanone
MOLECULAR FORMULA: C26H18O3
MOLECULAR WEIGHT: 378.41932
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
Structure:
CAS RN: 4783-86-2
CAS Name: 4-phenoxypyridine
OPENEYE Name: 4-phenoxypyridine
IUPAC Name: 4-phenoxypyridine
SYSTEMATIC NAME: 4-phenoxypyridine
MOLECULAR FORMULA: C11H9NO
MOLECULAR WEIGHT: 171.19526
SMILES: C1=CC=C(C=C1)OC2=CC=NC=C2
Structure:
CAS RN: 55579-99-2
CAS Name: 4-(4-methoxyphenoxy)butanoic acid
OPENEYE Name: 4-(4-methoxyphenoxy)butanoic acid
IUPAC Name: 4-(4-methoxyphenoxy)butanoic acid
SYSTEMATIC NAME: 4-(4-methoxyphenoxy)butanoic acid
MOLECULAR FORMULA: C11H14O4
MOLECULAR WEIGHT: 210.22646
SMILES: COC1=CC=C(C=C1)OCCCC(=O)O
Structure:
CAS RN: 51255-18-6
CAS Name: 2-(hydroxymethyl)-5-methoxy-3-oxolanol
OPENEYE Name: 2-(hydroxymethyl)-5-methoxy-tetrahydrofuran-3-ol
IUPAC Name: 2-(hydroxymethyl)-5-methoxyoxolan-3-ol
SYSTEMATIC NAME: 2-(hydroxymethyl)-5-methoxy-oxolan-3-ol
MOLECULAR FORMULA: C6H12O4
MOLECULAR WEIGHT: 148.15708
SMILES: COC1CC(C(O1)CO)O
Structure:
CAS RN: 88791-07-5
CAS Name: 4-(methylthio)pteridine
OPENEYE Name: 4-methylsulfanylpteridine
IUPAC Name: 4-methylsulfanylpteridine
SYSTEMATIC NAME: 4-methylsulfanylpteridine
MOLECULAR FORMULA: C7H6N4S
MOLECULAR WEIGHT: 178.21434
SMILES: CSC1=NC=NC2=NC=CN=C21
Structure:
CAS RN: 124534-14-1
CAS Name: N,N-dimethylcarbamothioic acid S-[[dimethylamino(sulfanylidene)methyl]thio] ester
OPENEYE Name: S-(dimethylcarbamothioylsulfanyl) N,N-dimethylcarbamothioate
IUPAC Name: S-(dimethylcarbamothioylsulfanyl) N,N-dimethylcarbamothioate
SYSTEMATIC NAME: S-(dimethylcarbamothioylsulfanyl) N,N-dimethylcarbamothioate
MOLECULAR FORMULA: C6H12N2OS3
MOLECULAR WEIGHT: 224.36728
SMILES: CN(C)C(=O)SSC(=S)N(C)C
Structure:
CAS RN: 2725-55-5
CAS Name: 4-chloro-N-(4-chlorophenyl)sulfonylbenzenesulfonamide
OPENEYE Name: 4-chloro-N-(4-chlorophenyl)sulfonyl-benzenesulfonamide
IUPAC Name: 4-chloro-N-(4-chlorophenyl)sulfonylbenzenesulfonamide
SYSTEMATIC NAME: 4-chloranyl-N-(4-chlorophenyl)sulfonyl-benzenesulfonamide
MOLECULAR FORMULA: C12H9Cl2NO4S2
MOLECULAR WEIGHT: 366.24016
SMILES: C1=CC(=CC=C1S(=O)(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl)Cl
Structure:
CAS RN: 27420-41-3
CAS Name: 4-hydroxy-2-pyrido[1,2-a]pyrimidinone
OPENEYE Name: 4-hydroxypyrido[1,2-a]pyrimidin-2-one
IUPAC Name: 4-hydroxypyrido[1,2-a]pyrimidin-2-one
SYSTEMATIC NAME: 4-oxidanylpyrido[1,2-a]pyrimidin-2-one
MOLECULAR FORMULA: C8H6N2O2
MOLECULAR WEIGHT: 162.14544
SMILES: C1=CC2=NC(=O)C=C(N2C=C1)O
Structure:
CAS RN: 887407-16-1
CAS Name: 2-imino-3-phenyl-4-thiazolidinone
OPENEYE Name: 2-imino-3-phenyl-thiazolidin-4-one
IUPAC Name: 2-imino-3-phenyl-1,3-thiazolidin-4-one
SYSTEMATIC NAME: 2-azanylidene-3-phenyl-1,3-thiazolidin-4-one
MOLECULAR FORMULA: C9H8N2OS
MOLECULAR WEIGHT: 192.23762
SMILES: C1C(=O)N(C(=N)S1)C2=CC=CC=C2
Structure:
CAS RN: 560-88-3
CAS Name: 2-hydroxybenzoic acid [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester
OPENEYE Name: [(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-hydroxybenzoate
IUPAC Name: [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoate
SYSTEMATIC NAME: [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-oxidanylbenzoate
MOLECULAR FORMULA: C17H22O3
MOLECULAR WEIGHT: 274.35478
SMILES: C[C@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C3=CC=CC=C3O
Structure:
CAS RN: 76-50-6
CAS Name: 3-methylbutanoic acid [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester
OPENEYE Name: [(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 3-methylbutanoate
IUPAC Name: [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
SYSTEMATIC NAME: [(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
MOLECULAR FORMULA: C15H26O2
MOLECULAR WEIGHT: 238.36574
SMILES: CC(C)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C2(C)C)C
Structure:
CAS RN: 6634-54-4
CAS Name: benzoic acid (1,1,1-trichloro-2-methylpropan-2-yl) ester
OPENEYE Name: (2,2,2-trichloro-1,1-dimethyl-ethyl) benzoate
IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) benzoate
SYSTEMATIC NAME: [1,1,1-tris(chloranyl)-2-methyl-propan-2-yl] benzoate
MOLECULAR FORMULA: C11H11Cl3O2
MOLECULAR WEIGHT: 281.56284
SMILES: CC(C)(C(Cl)(Cl)Cl)OC(=O)C1=CC=CC=C1
Structure:
CAS RN: 98919-68-7
CAS Name: N-(4-chlorophenyl)-2-oxo-1,3,2$l^{5}-diazaphosphorinan-2-amine
OPENEYE Name: N-(4-chlorophenyl)-2-oxo-1,3,2$l^{5}-diazaphosphinan-2-amine
IUPAC Name: N-(4-chlorophenyl)-2-oxo-1,3,2$l^{5}-diazaphosphinan-2-amine
SYSTEMATIC NAME: N-(4-chlorophenyl)-2-oxidanylidene-1,3,2$l^{5}-diazaphosphinan-2-amine
MOLECULAR FORMULA: C9H13ClN3OP
MOLECULAR WEIGHT: 245.645781
SMILES: C1CNP(=O)(NC1)NC2=CC=C(C=C2)Cl
Structure:
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