CAS RN: 104089-71-6
CAS Name: (Z)-2-(4-chlorophenyl)-3-(2-nitrophenyl)-2-propenenitrile
OPENEYE Name: (Z)-2-(4-chlorophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
IUPAC Name: (Z)-2-(4-chlorophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
SYSTEMATIC NAME: (Z)-2-(4-chlorophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
MOLECULAR FORMULA: C15H9ClN2O2
MOLECULAR WEIGHT: 284.69716
SMILES: C1=CC=C(C(=C1)/C=C(\C#N)/C2=CC=C(C=C2)Cl)[N+](=O)[O-]
Structure:
CAS RN: 42270-37-1
CAS Name: 2-(1-piperazinyl)thiazole
OPENEYE Name: 2-piperazin-1-ylthiazole
IUPAC Name: 2-piperazin-1-yl-1,3-thiazole
SYSTEMATIC NAME: 2-piperazin-1-yl-1,3-thiazole
MOLECULAR FORMULA: C7H11N3S
MOLECULAR WEIGHT: 169.24734
SMILES: C1CN(CCN1)C2=NC=CS2
Structure:
CAS RN: 93752-20-6
CAS Name: 6-bromo-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
OPENEYE Name: 6-bromo-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
IUPAC Name: 6-bromo-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
SYSTEMATIC NAME: 6-bromanyl-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
MOLECULAR FORMULA: C6H4BrN3S
MOLECULAR WEIGHT: 230.08506
SMILES: C1=C2C(=NC=C1Br)NC(=S)N2
Structure:
CAS RN: 5243-35-6
CAS Name: 1,3-dimethyl-[1]benzothiolo[2,3-c]pyridine
OPENEYE Name: 1,3-dimethylbenzothiopheno[2,3-c]pyridine
IUPAC Name: 1,3-dimethyl-[1]benzothiolo[2,3-c]pyridine
SYSTEMATIC NAME: 1,3-dimethyl-[1]benzothiolo[2,3-c]pyridine
MOLECULAR FORMULA: C13H11NS
MOLECULAR WEIGHT: 213.29814
SMILES: CC1=NC(=C2C(=C1)C3=CC=CC=C3S2)C
Structure:
CAS RN: 28279-49-4
CAS Name: 6-bromo-1H-imidazo[4,5-b]pyridine
OPENEYE Name: 6-bromo-1H-imidazo[4,5-b]pyridine
IUPAC Name: 6-bromo-1H-imidazo[4,5-b]pyridine
SYSTEMATIC NAME: 6-bromanyl-1H-imidazo[4,5-b]pyridine
MOLECULAR FORMULA: C6H4BrN3
MOLECULAR WEIGHT: 198.02006
SMILES: C1=C2C(=NC=C1Br)N=CN2
Structure:
CAS RN: 13577-71-4
CAS Name: 6-chloro-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
OPENEYE Name: 6-chloro-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
IUPAC Name: 6-chloro-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
SYSTEMATIC NAME: 6-chloranyl-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
MOLECULAR FORMULA: C7H3ClF3N3
MOLECULAR WEIGHT: 221.56703
SMILES: C1=C2C(=NC=C1Cl)N=C(N2)C(F)(F)F
Structure:
CAS RN: 5795-80-2
CAS Name: 6-bromo-3-(3,3-dichloroprop-2-enyl)-2-methyl-1H-quinolin-4-one
OPENEYE Name: 6-bromo-3-(3,3-dichloroallyl)-2-methyl-1H-quinolin-4-one
IUPAC Name: 6-bromo-3-(3,3-dichloroprop-2-enyl)-2-methyl-1H-quinolin-4-one
SYSTEMATIC NAME: 3-[3,3-bis(chloranyl)prop-2-enyl]-6-bromanyl-2-methyl-1H-quinolin-4-one
MOLECULAR FORMULA: C13H10BrCl2NO
MOLECULAR WEIGHT: 347.0346
SMILES: CC1=C(C(=O)C2=C(N1)C=CC(=C2)Br)CC=C(Cl)Cl
Structure:
CAS RN: 100950-23-0
CAS Name: 5,5-diethyl-2-[(phenylmethyl)amino]-1H-pyrimidine-4,6-dione
OPENEYE Name: 2-(benzylamino)-5,5-diethyl-1H-pyrimidine-4,6-dione
IUPAC Name: 2-(benzylamino)-5,5-diethyl-1H-pyrimidine-4,6-dione
SYSTEMATIC NAME: 5,5-diethyl-2-[(phenylmethyl)amino]-1H-pyrimidine-4,6-dione
MOLECULAR FORMULA: C15H19N3O2
MOLECULAR WEIGHT: 273.33026
SMILES: CCC1(C(=O)NC(=NC1=O)NCC2=CC=CC=C2)CC
Structure:
CAS RN: 160282-35-9
CAS Name: 2-[[2-(diphenylmethylene)hydrazinyl]-oxomethyl]benzoic acid
OPENEYE Name: 2-[(benzhydrylideneamino)carbamoyl]benzoic acid
IUPAC Name: 2-[(benzhydrylideneamino)carbamoyl]benzoic acid
SYSTEMATIC NAME: 2-[[(diphenylmethylidene)amino]carbamoyl]benzoic acid
MOLECULAR FORMULA: C21H16N2O3
MOLECULAR WEIGHT: 344.36334
SMILES: C1=CC=C(C=C1)C(=NNC(=O)C2=CC=CC=C2C(=O)O)C3=CC=CC=C3
Structure:
CAS RN: 98797-16-1
CAS Name: N-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
OPENEYE Name: N-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
IUPAC Name: N-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
SYSTEMATIC NAME: N-(2-methyl-4-oxidanyl-6-oxidanylidene-1H-pyrimidin-5-yl)ethanamide
MOLECULAR FORMULA: C7H9N3O3
MOLECULAR WEIGHT: 183.16466
SMILES: CC1=NC(=C(C(=O)N1)NC(=O)C)O
Structure:
CAS RN: 56070-32-7
CAS Name: 2-[(3-nitrophenyl)hydrazinylidene]propanedinitrile
OPENEYE Name: 2-[(3-nitrophenyl)hydrazono]propanedinitrile
IUPAC Name: 2-[(3-nitrophenyl)hydrazinylidene]propanedinitrile
SYSTEMATIC NAME: 2-[(3-nitrophenyl)hydrazinylidene]propanedinitrile
MOLECULAR FORMULA: C9H5N5O2
MOLECULAR WEIGHT: 215.1683
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NN=C(C#N)C#N
Structure:
CAS RN: 25346-32-1
CAS Name: (Z)-2-cyano-3-(4-morpholinyl)-2-propenamide
OPENEYE Name: (Z)-2-cyano-3-morpholino-prop-2-enamide
IUPAC Name: (Z)-2-cyano-3-morpholin-4-ylprop-2-enamide
SYSTEMATIC NAME: (Z)-2-cyano-3-morpholin-4-yl-prop-2-enamide
MOLECULAR FORMULA: C8H11N3O2
MOLECULAR WEIGHT: 181.19184
SMILES: C1COCCN1/C=C(/C#N)\C(=O)N
Structure:
CAS RN: 25229-97-4
CAS Name: (E)-2-cyano-3-(4-morpholinyl)-2-propenamide
OPENEYE Name: (E)-2-cyano-3-morpholino-prop-2-enamide
IUPAC Name: (E)-2-cyano-3-morpholin-4-ylprop-2-enamide
SYSTEMATIC NAME: (E)-2-cyano-3-morpholin-4-yl-prop-2-enamide
MOLECULAR FORMULA: C8H11N3O2
MOLECULAR WEIGHT: 181.19184
SMILES: C1COCCN1/C=C(\C#N)/C(=O)N
Structure:
CAS RN: 29528-28-7
CAS Name: 4-(1H-imidazol-5-yl)aniline
OPENEYE Name: 4-(1H-imidazol-5-yl)aniline
IUPAC Name: 4-(1H-imidazol-5-yl)aniline
SYSTEMATIC NAME: 4-(1H-imidazol-5-yl)aniline
MOLECULAR FORMULA: C9H9N3
MOLECULAR WEIGHT: 159.18786
SMILES: C1=CC(=CC=C1C2=CN=CN2)N
Structure:
CAS RN: 132525-00-9
CAS Name: 3-phenyl-2-imidazo[1,2-a]pyridinecarboxylic acid methyl ester
OPENEYE Name: methyl 3-phenylimidazo[1,2-a]pyridine-2-carboxylate
IUPAC Name: methyl 3-phenylimidazo[1,2-a]pyridine-2-carboxylate
SYSTEMATIC NAME: methyl 3-phenylimidazo[1,2-a]pyridine-2-carboxylate
MOLECULAR FORMULA: C15H12N2O2
MOLECULAR WEIGHT: 252.26798
SMILES: COC(=O)C1=C(N2C=CC=CC2=N1)C3=CC=CC=C3
Structure:
CAS RN: 4584-83-2
CAS Name: 2-phenyl-3-spiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]one
OPENEYE Name: 2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
IUPAC Name: 2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
SYSTEMATIC NAME: 2-phenylspiro[1,5-dihydrobenzo[g]indazole-4,1'-cyclohexane]-3-one
MOLECULAR FORMULA: C22H22N2O
MOLECULAR WEIGHT: 330.42288
SMILES: C1CCC2(CC1)CC3=CC=CC=C3C4=C2C(=O)N(N4)C5=CC=CC=C5
Structure:
CAS RN: 14673-56-4
CAS Name: 1-phenyl-3-(propan-2-ylideneamino)thiourea
OPENEYE Name: 1-(isopropylideneamino)-3-phenyl-thiourea
IUPAC Name: 1-phenyl-3-(propan-2-ylideneamino)thiourea
SYSTEMATIC NAME: 1-phenyl-3-(propan-2-ylideneamino)thiourea
MOLECULAR FORMULA: C10H13N3S
MOLECULAR WEIGHT: 207.29532
SMILES: CC(=NNC(=S)NC1=CC=CC=C1)C
Structure:
CAS RN: 5446-89-9
CAS Name: 2-(methylthio)-3,7-dihydropurin-6-one
OPENEYE Name: 2-methylsulfanyl-3,7-dihydropurin-6-one
IUPAC Name: 2-methylsulfanyl-3,7-dihydropurin-6-one
SYSTEMATIC NAME: 2-methylsulfanyl-3,7-dihydropurin-6-one
MOLECULAR FORMULA: C6H6N4OS
MOLECULAR WEIGHT: 182.20304
SMILES: CSC1=NC(=O)C2=C(N1)N=CN2
Structure:
CAS RN: 41295-55-0
CAS Name: 4-(chloromethyl)-7-methoxy-1-benzopyran-2-one
OPENEYE Name: 4-(chloromethyl)-7-methoxy-chromen-2-one
IUPAC Name: 4-(chloromethyl)-7-methoxychromen-2-one
SYSTEMATIC NAME: 4-(chloromethyl)-7-methoxy-chromen-2-one
MOLECULAR FORMULA: C11H9ClO3
MOLECULAR WEIGHT: 224.64036
SMILES: COC1=CC2=C(C=C1)C(=CC(=O)O2)CCl
Structure:
CAS RN: 103260-65-7
CAS Name: 4-methoxy-1H-indole-2-carboxylic acid
OPENEYE Name: 4-methoxy-1H-indole-2-carboxylic acid
IUPAC Name: 4-methoxy-1H-indole-2-carboxylic acid
SYSTEMATIC NAME: 4-methoxy-1H-indole-2-carboxylic acid
MOLECULAR FORMULA: C10H9NO3
MOLECULAR WEIGHT: 191.18336
SMILES: COC1=CC=CC2=C1C=C(N2)C(=O)O
Structure:
CAS RN: 70555-46-3
CAS Name: 6-methoxy-1H-indole-3-carboxaldehyde
OPENEYE Name: 6-methoxy-1H-indole-3-carbaldehyde
IUPAC Name: 6-methoxy-1H-indole-3-carbaldehyde
SYSTEMATIC NAME: 6-methoxy-1H-indole-3-carbaldehyde
MOLECULAR FORMULA: C10H9NO2
MOLECULAR WEIGHT: 175.18396
SMILES: COC1=CC2=C(C=C1)C(=CN2)C=O
Structure:
CAS RN: 159212-41-6
CAS Name: (3Z)-3-(dimethylaminomethylidene)-5-hydroxy-1H-indol-2-one
OPENEYE Name: (3Z)-3-(dimethylaminomethylene)-5-hydroxy-indolin-2-one
IUPAC Name: (3Z)-3-(dimethylaminomethylidene)-5-hydroxy-1H-indol-2-one
SYSTEMATIC NAME: (3Z)-3-(dimethylaminomethylidene)-5-oxidanyl-1H-indol-2-one
MOLECULAR FORMULA: C11H12N2O2
MOLECULAR WEIGHT: 204.22518
SMILES: CN(C)/C=C\1/C2=C(C=CC(=C2)O)NC1=O
Structure:
CAS RN: 159212-42-7
CAS Name: (3E)-3-(dimethylaminomethylidene)-5-hydroxy-1H-indol-2-one
OPENEYE Name: (3E)-3-(dimethylaminomethylene)-5-hydroxy-indolin-2-one
IUPAC Name: (3E)-3-(dimethylaminomethylidene)-5-hydroxy-1H-indol-2-one
SYSTEMATIC NAME: (3E)-3-(dimethylaminomethylidene)-5-oxidanyl-1H-indol-2-one
MOLECULAR FORMULA: C11H12N2O2
MOLECULAR WEIGHT: 204.22518
SMILES: CN(C)/C=C/1\C2=C(C=CC(=C2)O)NC1=O
Structure:
CAS RN: 106974-21-4
CAS Name: (E)-2-methyl-2-butenoic acid 2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester
OPENEYE Name: [1-methyl-1-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]ethyl] (E)-2-methylbut-2-enoate
IUPAC Name: 2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
SYSTEMATIC NAME: 2-[(2R)-7-oxidanylidene-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate
MOLECULAR FORMULA: C19H20O5
MOLECULAR WEIGHT: 328.3591
SMILES: C/C=C(\C)/C(=O)OC(C)(C)[C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Structure:
CAS RN: 30567-87-4
CAS Name: (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
OPENEYE Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
IUPAC Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SYSTEMATIC NAME: [(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
MOLECULAR FORMULA: C16H27NO5
MOLECULAR WEIGHT: 313.38928
SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Structure:
CAS RN: 303-33-3
CAS Name: (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
OPENEYE Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
IUPAC Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SYSTEMATIC NAME: [(7S,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-methoxyethyl]-3-methyl-2-oxidanyl-butanoate
MOLECULAR FORMULA: C16H27NO5
MOLECULAR WEIGHT: 313.38928
SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Structure:
CAS RN: 137988-13-7
CAS Name: acetic acid [3-(3-methylphenoxy)-4-oxo-1-benzopyran-7-yl] ester
OPENEYE Name: [3-(3-methylphenoxy)-4-oxo-chromen-7-yl] acetate
IUPAC Name: [3-(3-methylphenoxy)-4-oxochromen-7-yl] acetate
SYSTEMATIC NAME: [3-(3-methylphenoxy)-4-oxidanylidene-chromen-7-yl] ethanoate
MOLECULAR FORMULA: C18H14O5
MOLECULAR WEIGHT: 310.30076
SMILES: CC1=CC(=CC=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C
Structure:
CAS RN: 60825-26-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H21NO3
MOLECULAR WEIGHT: 287.35354
SMILES: CN1CC[C@]23C=C[C@H](C[C@H]2OC4=C(C=CC(=C34)C1)OC)O
Structure:
CAS RN: 180179-62-8
CAS Name: (2S)-2-[(3-chloro-1,4-dioxo-2-naphthalenyl)amino]butanedioic acid
OPENEYE Name: (2S)-2-[(3-chloro-1,4-dioxo-2-naphthyl)amino]butanedioic acid
IUPAC Name: (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butanedioic acid
SYSTEMATIC NAME: (2S)-2-[[3-chloranyl-1,4-bis(oxidanylidene)naphthalen-2-yl]amino]butanedioic acid
MOLECULAR FORMULA: C14H10ClNO6
MOLECULAR WEIGHT: 323.6853
SMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N[C@@H](CC(=O)O)C(=O)O
Structure:
CAS RN: 137988-17-1
CAS Name: acetic acid [3-(2-methoxyphenoxy)-4-oxo-1-benzopyran-7-yl] ester
OPENEYE Name: [3-(2-methoxyphenoxy)-4-oxo-chromen-7-yl] acetate
IUPAC Name: [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] acetate
SYSTEMATIC NAME: [3-(2-methoxyphenoxy)-4-oxidanylidene-chromen-7-yl] ethanoate
MOLECULAR FORMULA: C18H14O6
MOLECULAR WEIGHT: 326.30016
SMILES: CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3OC
Structure:
CAS RN: 137987-87-2
CAS Name: 1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenoxy)ethanone
OPENEYE Name: 1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenoxy)ethanone
IUPAC Name: 1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenoxy)ethanone
SYSTEMATIC NAME: 1-[2,4-bis(oxidanyl)phenyl]-2-(3-methoxyphenoxy)ethanone
MOLECULAR FORMULA: C15H14O5
MOLECULAR WEIGHT: 274.26866
SMILES: COC1=CC(=CC=C1)OCC(=O)C2=C(C=C(C=C2)O)O
Structure:
CAS RN: 137988-16-0
CAS Name: acetic acid [3-(3-methoxyphenoxy)-4-oxo-1-benzopyran-7-yl] ester
OPENEYE Name: [3-(3-methoxyphenoxy)-4-oxo-chromen-7-yl] acetate
IUPAC Name: [3-(3-methoxyphenoxy)-4-oxochromen-7-yl] acetate
SYSTEMATIC NAME: [3-(3-methoxyphenoxy)-4-oxidanylidene-chromen-7-yl] ethanoate
MOLECULAR FORMULA: C18H14O6
MOLECULAR WEIGHT: 326.30016
SMILES: CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC(=CC=C3)OC
Structure:
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