CAS RN: 1127-60-2
CAS Name: 1,3,5-trimethyl-4-pyrazolecarboxylic acid
OPENEYE Name: 1,3,5-trimethylpyrazole-4-carboxylic acid
IUPAC Name: 1,3,5-trimethylpyrazole-4-carboxylic acid
SYSTEMATIC NAME: 1,3,5-trimethylpyrazole-4-carboxylic acid
MOLECULAR FORMULA: C7H10N2O2
MOLECULAR WEIGHT: 154.1665
SMILES: CC1=C(C(=NN1C)C)C(=O)O
Structure:
CAS RN: 132073-82-6
CAS Name: [(2S)-4-(phenylmethyl)-2-morpholinyl]methanol
OPENEYE Name: [(2S)-4-benzylmorpholin-2-yl]methanol
IUPAC Name: [(2S)-4-benzylmorpholin-2-yl]methanol
SYSTEMATIC NAME: [(2S)-4-(phenylmethyl)morpholin-2-yl]methanol
MOLECULAR FORMULA: C12H17NO2
MOLECULAR WEIGHT: 207.26888
SMILES: C1CO[C@@H](CN1CC2=CC=CC=C2)CO
Structure:
CAS RN: 943442-96-4
CAS Name: [(2R)-4-(phenylmethyl)-2-morpholinyl]methanol
OPENEYE Name: [(2R)-4-benzylmorpholin-2-yl]methanol
IUPAC Name: [(2R)-4-benzylmorpholin-2-yl]methanol
SYSTEMATIC NAME: [(2R)-4-(phenylmethyl)morpholin-2-yl]methanol
MOLECULAR FORMULA: C12H17NO2
MOLECULAR WEIGHT: 207.26888
SMILES: C1CO[C@H](CN1CC2=CC=CC=C2)CO
Structure:
CAS RN: 107834-03-7
CAS Name: 4-thiophen-2-ylbenzaldehyde
OPENEYE Name: 4-(2-thienyl)benzaldehyde
IUPAC Name: 4-thiophen-2-ylbenzaldehyde
SYSTEMATIC NAME: 4-thiophen-2-ylbenzaldehyde
MOLECULAR FORMULA: C11H8OS
MOLECULAR WEIGHT: 188.24562
SMILES: C1=CSC(=C1)C2=CC=C(C=C2)C=O
Structure:
CAS RN: 29886-62-2
CAS Name: 4-thiophen-2-ylbenzoic acid
OPENEYE Name: 4-(2-thienyl)benzoic acid
IUPAC Name: 4-thiophen-2-ylbenzoic acid
SYSTEMATIC NAME: 4-thiophen-2-ylbenzoic acid
MOLECULAR FORMULA: C11H8O2S
MOLECULAR WEIGHT: 204.24502
SMILES: C1=CSC(=C1)C2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 300816-11-9
CAS Name: 4-thiophen-2-ylbenzoic acid
OPENEYE Name: 4-(2-thienyl)benzoic acid
IUPAC Name: 4-thiophen-2-ylbenzoic acid
SYSTEMATIC NAME: 4-thiophen-2-ylbenzoic acid
MOLECULAR FORMULA: C11H8O2S
MOLECULAR WEIGHT: 204.24502
SMILES: C1=CSC(=C1)C2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 19163-24-7
CAS Name: 5-phenyl-2-thiophenecarboxylic acid
OPENEYE Name: 5-phenylthiophene-2-carboxylic acid
IUPAC Name: 5-phenylthiophene-2-carboxylic acid
SYSTEMATIC NAME: 5-phenylthiophene-2-carboxylic acid
MOLECULAR FORMULA: C11H8O2S
MOLECULAR WEIGHT: 204.24502
SMILES: C1=CC=C(C=C1)C2=CC=C(S2)C(=O)O
Structure:
CAS RN: 22034-13-5
CAS Name: 4-bromo-2,1,3-benzothiadiazole
OPENEYE Name: 4-bromo-2,1,3-benzothiadiazole
IUPAC Name: 4-bromo-2,1,3-benzothiadiazole
SYSTEMATIC NAME: 4-bromanyl-2,1,3-benzothiadiazole
MOLECULAR FORMULA: C6H3BrN2S
MOLECULAR WEIGHT: 215.07042
SMILES: C1=CC2=NSN=C2C(=C1)Br
Structure:
CAS RN: 122860-33-7
CAS Name: 4-(hydroxymethyl)-1-piperidinecarboxylic acid (phenylmethyl) ester
OPENEYE Name: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Name: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
SYSTEMATIC NAME: (phenylmethyl) 4-(hydroxymethyl)piperidine-1-carboxylate
MOLECULAR FORMULA: C14H19NO3
MOLECULAR WEIGHT: 249.30556
SMILES: C1CN(CCC1CO)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 10328-47-9
CAS Name: 1-phenylmethoxycarbonyl-4-piperidinecarboxylic acid
OPENEYE Name: 1-benzyloxycarbonylpiperidine-4-carboxylic acid
IUPAC Name: 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SYSTEMATIC NAME: 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
MOLECULAR FORMULA: C14H17NO4
MOLECULAR WEIGHT: 263.28908
SMILES: C1CN(CCC1C(=O)O)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 10314-98-4
CAS Name: 1-phenylmethoxycarbonyl-4-piperidinecarboxylic acid
OPENEYE Name: 1-benzyloxycarbonylpiperidine-4-carboxylic acid
IUPAC Name: 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SYSTEMATIC NAME: 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
MOLECULAR FORMULA: C14H17NO4
MOLECULAR WEIGHT: 263.28908
SMILES: C1CN(CCC1C(=O)O)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 53137-27-2
CAS Name: 2,4-dimethyl-5-thiazolecarboxylic acid
OPENEYE Name: 2,4-dimethylthiazole-5-carboxylic acid
IUPAC Name: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
SYSTEMATIC NAME: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
MOLECULAR FORMULA: C6H7NO2S
MOLECULAR WEIGHT: 157.19028
SMILES: CC1=C(SC(=N1)C)C(=O)O
Structure:
CAS RN: 306937-38-2
CAS Name: 2,4-dimethyl-5-thiazolecarboxylic acid
OPENEYE Name: 2,4-dimethylthiazole-5-carboxylic acid
IUPAC Name: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
SYSTEMATIC NAME: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid
MOLECULAR FORMULA: C6H7NO2S
MOLECULAR WEIGHT: 157.19028
SMILES: CC1=C(SC(=N1)C)C(=O)O
Structure:
CAS RN: 34784-04-8
CAS Name: 5-bromoisoquinoline
OPENEYE Name: 5-bromoisoquinoline
IUPAC Name: 5-bromoisoquinoline
SYSTEMATIC NAME: 5-bromanylisoquinoline
MOLECULAR FORMULA: C9H6BrN
MOLECULAR WEIGHT: 208.05464
SMILES: C1=CC2=C(C=CN=C2)C(=C1)Br
Structure:
CAS RN: 26947-41-1
CAS Name: 5-bromoisoquinoline
OPENEYE Name: 5-bromoisoquinoline
IUPAC Name: 5-bromoisoquinoline
SYSTEMATIC NAME: 5-bromanylisoquinoline
MOLECULAR FORMULA: C9H6BrN
MOLECULAR WEIGHT: 208.05464
SMILES: C1=CC2=C(C=CN=C2)C(=C1)Br
Structure:
CAS RN: 123784-07-6
CAS Name: 2-(5-bromo-2-thiophenyl)pyridine
OPENEYE Name: 2-(5-bromo-2-thienyl)pyridine
IUPAC Name: 2-(5-bromothiophen-2-yl)pyridine
SYSTEMATIC NAME: 2-(5-bromanylthiophen-2-yl)pyridine
MOLECULAR FORMULA: C9H6BrNS
MOLECULAR WEIGHT: 240.11964
SMILES: C1=CC=NC(=C1)C2=CC=C(S2)Br
Structure:
CAS RN: 119082-97-2
CAS Name: 5-(2-pyridinyl)-2-thiophenecarboxylic acid
OPENEYE Name: 5-(2-pyridyl)thiophene-2-carboxylic acid
IUPAC Name: 5-pyridin-2-ylthiophene-2-carboxylic acid
SYSTEMATIC NAME: 5-pyridin-2-ylthiophene-2-carboxylic acid
MOLECULAR FORMULA: C10H7NO2S
MOLECULAR WEIGHT: 205.23308
SMILES: C1=CC=NC(=C1)C2=CC=C(S2)C(=O)O
Structure:
CAS RN: 39013-80-4
CAS Name: (2R)-2-bromo-1-(4-bromophenyl)-1-propanone
OPENEYE Name: (2R)-2-bromo-1-(4-bromophenyl)propan-1-one
IUPAC Name: (2R)-2-bromo-1-(4-bromophenyl)propan-1-one
SYSTEMATIC NAME: (2R)-2-bromanyl-1-(4-bromophenyl)propan-1-one
MOLECULAR FORMULA: C9H8Br2O
MOLECULAR WEIGHT: 291.96722
SMILES: C[C@H](C(=O)C1=CC=C(C=C1)Br)Br
Structure:
CAS RN: 39013-42-8
CAS Name: (2S)-2-bromo-1-(4-bromophenyl)-1-propanone
OPENEYE Name: (2S)-2-bromo-1-(4-bromophenyl)propan-1-one
IUPAC Name: (2S)-2-bromo-1-(4-bromophenyl)propan-1-one
SYSTEMATIC NAME: (2S)-2-bromanyl-1-(4-bromophenyl)propan-1-one
MOLECULAR FORMULA: C9H8Br2O
MOLECULAR WEIGHT: 291.96722
SMILES: C[C@@H](C(=O)C1=CC=C(C=C1)Br)Br
Structure:
CAS RN: 144603-36-1
CAS Name: (3S)-3-chloro-1,3-diphenylquinoline-2,4-dione
OPENEYE Name: (3S)-3-chloro-1,3-diphenyl-quinoline-2,4-dione
IUPAC Name: (3S)-3-chloro-1,3-diphenylquinoline-2,4-dione
SYSTEMATIC NAME: (3S)-3-chloranyl-1,3-diphenyl-quinoline-2,4-dione
MOLECULAR FORMULA: C21H14ClNO2
MOLECULAR WEIGHT: 347.79436
SMILES: C1=CC=C(C=C1)[C@@]2(C(=O)C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)Cl
Structure:
CAS RN: 144603-36-1
CAS Name: (3R)-3-chloro-1,3-diphenylquinoline-2,4-dione
OPENEYE Name: (3R)-3-chloro-1,3-diphenyl-quinoline-2,4-dione
IUPAC Name: (3R)-3-chloro-1,3-diphenylquinoline-2,4-dione
SYSTEMATIC NAME: (3R)-3-chloranyl-1,3-diphenyl-quinoline-2,4-dione
MOLECULAR FORMULA: C21H14ClNO2
MOLECULAR WEIGHT: 347.79436
SMILES: C1=CC=C(C=C1)[C@]2(C(=O)C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)Cl
Structure:
CAS RN: 333-47-1
CAS Name: 1-bromo-4-(trifluoromethylthio)benzene
OPENEYE Name: 1-bromo-4-(trifluoromethylsulfanyl)benzene
IUPAC Name: 1-bromo-4-(trifluoromethylsulfanyl)benzene
SYSTEMATIC NAME: 1-bromanyl-4-(trifluoromethylsulfanyl)benzene
MOLECULAR FORMULA: C7H4BrF3S
MOLECULAR WEIGHT: 257.07087
SMILES: C1=CC(=CC=C1SC(F)(F)F)Br
Structure:
CAS RN: 34812-33-4
CAS Name: (3S)-1-azabicyclo[2.2.2]octan-3-ol
OPENEYE Name: (3S)-quinuclidin-3-ol
IUPAC Name: (3S)-1-azabicyclo[2.2.2]octan-3-ol
SYSTEMATIC NAME: (3S)-1-azabicyclo[2.2.2]octan-3-ol
MOLECULAR FORMULA: C7H13NO
MOLECULAR WEIGHT: 127.18422
SMILES: C1CN2CCC1[C@@H](C2)O
Structure:
CAS RN: 18505-92-5
CAS Name: 1-(3,5-dichloro-2-hydroxyphenyl)-1-propanone
OPENEYE Name: 1-(3,5-dichloro-2-hydroxy-phenyl)propan-1-one
IUPAC Name: 1-(3,5-dichloro-2-hydroxyphenyl)propan-1-one
SYSTEMATIC NAME: 1-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]propan-1-one
MOLECULAR FORMULA: C9H8Cl2O2
MOLECULAR WEIGHT: 219.06462
SMILES: CCC(=O)C1=CC(=CC(=C1O)Cl)Cl
Structure:
CAS RN: 17764-93-1
CAS Name: 1-(5-bromo-2-hydroxyphenyl)-1-propanone
OPENEYE Name: 1-(5-bromo-2-hydroxy-phenyl)propan-1-one
IUPAC Name: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
SYSTEMATIC NAME: 1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-one
MOLECULAR FORMULA: C9H9BrO2
MOLECULAR WEIGHT: 229.07056
SMILES: CCC(=O)C1=C(C=CC(=C1)Br)O
Structure:
CAS RN: 178436-75-4
CAS Name: 1-(5-bromo-2-hydroxyphenyl)-1-propanone
OPENEYE Name: 1-(5-bromo-2-hydroxy-phenyl)propan-1-one
IUPAC Name: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
SYSTEMATIC NAME: 1-(5-bromanyl-2-oxidanyl-phenyl)propan-1-one
MOLECULAR FORMULA: C9H9BrO2
MOLECULAR WEIGHT: 229.07056
SMILES: CCC(=O)C1=C(C=CC(=C1)Br)O
Structure:
CAS RN: 108832-15-1
CAS Name: 2,4-dichloro-3-phenylquinoline
OPENEYE Name: 2,4-dichloro-3-phenyl-quinoline
IUPAC Name: 2,4-dichloro-3-phenylquinoline
SYSTEMATIC NAME: 2,4-bis(chloranyl)-3-phenyl-quinoline
MOLECULAR FORMULA: C15H9Cl2N
MOLECULAR WEIGHT: 274.14466
SMILES: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N=C2Cl)Cl
Structure:
CAS RN: 107072-30-0
CAS Name: 4-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-2-thione
OPENEYE Name: 4-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-2-thione
IUPAC Name: 4-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-2-thione
SYSTEMATIC NAME: 4-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-2-thione
MOLECULAR FORMULA: C12H12N2OS
MOLECULAR WEIGHT: 232.30148
SMILES: CC1=CC(=NC(=S)N1)C2=CC=C(C=C2)OC
Structure:
CAS RN: 86-88-4
CAS Name: 1-naphthalenylthiourea
OPENEYE Name: 1-naphthylthiourea
IUPAC Name: naphthalen-1-ylthiourea
SYSTEMATIC NAME: 1-naphthalen-1-ylthiourea
MOLECULAR FORMULA: C11H10N2S
MOLECULAR WEIGHT: 202.2755
SMILES: C1=CC=C2C(=C1)C=CC=C2NC(=S)N
Structure:
CAS RN: 5729-09-9
CAS Name: 4-phenyl-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione
OPENEYE Name: 4-phenyl-3-(3-pyridyl)-1H-1,2,4-triazole-5-thione
IUPAC Name: 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C13H10N4S
MOLECULAR WEIGHT: 254.3103
SMILES: C1=CC=C(C=C1)N2C(=NNC2=S)C3=CN=CC=C3
Structure:
CAS RN: 57600-03-0
CAS Name: 4-phenyl-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione
OPENEYE Name: 4-phenyl-3-(3-pyridyl)-1H-1,2,4-triazole-5-thione
IUPAC Name: 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 4-phenyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C13H10N4S
MOLECULAR WEIGHT: 254.3103
SMILES: C1=CC=C(C=C1)N2C(=NNC2=S)C3=CN=CC=C3
Structure:
CAS RN: 55403-26-4
CAS Name: 3-chloro-4-(1-piperidinyl)aniline
OPENEYE Name: 3-chloro-4-(1-piperidyl)aniline
IUPAC Name: 3-chloro-4-piperidin-1-ylaniline
SYSTEMATIC NAME: 3-chloranyl-4-piperidin-1-yl-aniline
MOLECULAR FORMULA: C11H15ClN2
MOLECULAR WEIGHT: 210.7032
SMILES: C1CCN(CC1)C2=C(C=C(C=C2)N)Cl
Structure:
CAS RN: 17147-42-1
CAS Name: 3,5-dimethyl-4-isoxazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 3,5-dimethylisoxazole-4-carboxylate
IUPAC Name: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SYSTEMATIC NAME: ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
MOLECULAR FORMULA: C8H11NO3
MOLECULAR WEIGHT: 169.17784
SMILES: CCOC(=O)C1=C(ON=C1C)C
Structure:
CAS RN: 39238-07-8
CAS Name: 4-(chloromethyl)-2-methylthiazole
OPENEYE Name: 4-(chloromethyl)-2-methyl-thiazole
IUPAC Name: 4-(chloromethyl)-2-methyl-1,3-thiazole
SYSTEMATIC NAME: 4-(chloromethyl)-2-methyl-1,3-thiazole
MOLECULAR FORMULA: C5H6ClNS
MOLECULAR WEIGHT: 147.62584
SMILES: CC1=NC(=CS1)CCl
Structure:
CAS RN: 190011-87-1
CAS Name: 3-chloro-2,6-difluorobenzaldehyde
OPENEYE Name: 3-chloro-2,6-difluoro-benzaldehyde
IUPAC Name: 3-chloro-2,6-difluorobenzaldehyde
SYSTEMATIC NAME: 3-chloranyl-2,6-bis(fluoranyl)benzaldehyde
MOLECULAR FORMULA: C7H3ClF2O
MOLECULAR WEIGHT: 176.547926
SMILES: C1=CC(=C(C(=C1F)C=O)F)Cl
Structure:
CAS RN: 186517-29-3
CAS Name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde
OPENEYE Name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde
IUPAC Name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde
SYSTEMATIC NAME: 3-chloranyl-2-fluoranyl-6-(trifluoromethyl)benzaldehyde
MOLECULAR FORMULA: C8H3ClF4O
MOLECULAR WEIGHT: 226.555433
SMILES: C1=CC(=C(C(=C1C(F)(F)F)C=O)F)Cl
Structure:
CAS RN: 261763-02-4
CAS Name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
OPENEYE Name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
IUPAC Name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
SYSTEMATIC NAME: 3-chloranyl-2-fluoranyl-5-(trifluoromethyl)benzaldehyde
MOLECULAR FORMULA: C8H3ClF4O
MOLECULAR WEIGHT: 226.555433
SMILES: C1=C(C=C(C(=C1Cl)F)C=O)C(F)(F)F
Structure:
CAS RN: 85070-48-0
CAS Name: 3-chloro-2-fluorobenzaldehyde
OPENEYE Name: 3-chloro-2-fluoro-benzaldehyde
IUPAC Name: 3-chloro-2-fluorobenzaldehyde
SYSTEMATIC NAME: 3-chloranyl-2-fluoranyl-benzaldehyde
MOLECULAR FORMULA: C7H4ClFO
MOLECULAR WEIGHT: 158.557463
SMILES: C1=CC(=C(C(=C1)Cl)F)C=O
Structure:
CAS RN: 104451-99-2
CAS Name: 2-chloro-6-fluoro-3-methylbenzaldehyde
OPENEYE Name: 2-chloro-6-fluoro-3-methyl-benzaldehyde
IUPAC Name: 2-chloro-6-fluoro-3-methylbenzaldehyde
SYSTEMATIC NAME: 2-chloranyl-6-fluoranyl-3-methyl-benzaldehyde
MOLECULAR FORMULA: C8H6ClFO
MOLECULAR WEIGHT: 172.584043
SMILES: CC1=C(C(=C(C=C1)F)C=O)Cl
Structure:
CAS RN: 62324-27-0
CAS Name: 1-(4-bromophenyl)-2-propanone
OPENEYE Name: 1-(4-bromophenyl)propan-2-one
IUPAC Name: 1-(4-bromophenyl)propan-2-one
SYSTEMATIC NAME: 1-(4-bromophenyl)propan-2-one
MOLECULAR FORMULA: C9H9BrO
MOLECULAR WEIGHT: 213.07116
SMILES: CC(=O)CC1=CC=C(C=C1)Br
Structure:
CAS RN: 40188-45-2
CAS Name: N-(3-acetyl-4-hydroxyphenyl)butanamide
OPENEYE Name: N-(3-acetyl-4-hydroxy-phenyl)butanamide
IUPAC Name: N-(3-acetyl-4-hydroxyphenyl)butanamide
SYSTEMATIC NAME: N-(3-ethanoyl-4-oxidanyl-phenyl)butanamide
MOLECULAR FORMULA: C12H15NO3
MOLECULAR WEIGHT: 221.2524
SMILES: CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C
Structure:
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