CAS RN: 91505-18-9
CAS Name: 5-[2-(1-imidazolyl)ethoxy]-2-thiophenecarboxylic acid hydrochloride
OPENEYE Name: 5-(2-imidazol-1-ylethoxy)thiophene-2-carboxylic acid hydrochloride
IUPAC Name: 5-(2-imidazol-1-ylethoxy)thiophene-2-carboxylic acid hydrochloride
SYSTEMATIC NAME: 5-(2-imidazol-1-ylethoxy)thiophene-2-carboxylic acid hydrochloride
MOLECULAR FORMULA: C10H11ClN2O3S
MOLECULAR WEIGHT: 274.72394
SMILES: C1=CN(C=N1)CCOC2=CC=C(S2)C(=O)O.Cl
Structure:
CAS RN: 91454-65-8
CAS Name: 2-[(4-methyl-2-oxo-1-benzopyran-7-yl)oxy]acetyl chloride
OPENEYE Name: 2-(4-methyl-2-oxo-chromen-7-yl)oxyacetyl chloride
IUPAC Name: 2-(4-methyl-2-oxochromen-7-yl)oxyacetyl chloride
SYSTEMATIC NAME: 2-(4-methyl-2-oxidanylidene-chromen-7-yl)oxyethanoyl chloride
MOLECULAR FORMULA: C12H9ClO4
MOLECULAR WEIGHT: 252.65046
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)Cl
Structure:
CAS RN: 97404-08-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H24O4
MOLECULAR WEIGHT: 292.37006
SMILES: CC1=C[C@@H]2[C@](CC1)(C3(C[C@H]([C@H](C34CO4)O2)OC(=O)C)C)C
Structure:
CAS RN: 97393-31-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H37NO3
MOLECULAR WEIGHT: 435.59828
SMILES: CC1([C@H]2CC34CCC2([C@H]5C36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC1(C)C)C
Structure:
CAS RN: 97389-17-8
CAS Name: (3S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methyl-2-piperidinyl]ethyl]-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,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methyl-2-piperidyl]ethyl]-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,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-[(2S,5R)-5-methylpiperidin-2-yl]-1-oxidanyl-ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C27H45NO2
MOLECULAR WEIGHT: 415.6517
SMILES: C[C@@H]1CC[C@H](NC1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
Structure:
CAS RN: 97383-42-1
CAS Name: (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-7-[[(3-isothiocyanatophenyl)-oxomethyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-7-[(3-isothiocyanatophenyl)carbonylamino]-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C32H44N2O5S
MOLECULAR WEIGHT: 568.76716
SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)NC(=O)C5=CC(=CC=C5)N=C=S)O)C
Structure:
CAS RN: 91385-12-5
CAS Name: 3-(7,8,10-trimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-3-yl)-1-propanesulfonic acid
OPENEYE Name: 3-(7,8,10-trimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-3-yl)propane-1-sulfonic acid
IUPAC Name: 3-(7,8,10-trimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-3-yl)propane-1-sulfonic acid
SYSTEMATIC NAME: 3-[7,8,10-trimethyl-2,4-bis(oxidanylidene)-1,5-dihydrobenzo[g]pteridin-3-yl]propane-1-sulfonic acid
MOLECULAR FORMULA: C16H20N4O5S
MOLECULAR WEIGHT: 380.4188
SMILES: CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)N(C(=O)N3)CCCS(=O)(=O)O)C
Structure:
CAS RN: 91327-53-6
CAS Name: 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetic acid ethyl ester
OPENEYE Name: ethyl 2-[3-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-2-cyano-anilino]-2-oxo-acetate
IUPAC Name: ethyl 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate
SYSTEMATIC NAME: ethyl 2-[[2-cyano-3-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propoxy]phenyl]amino]-2-oxidanylidene-ethanoate
MOLECULAR FORMULA: C25H28N2O8
MOLECULAR WEIGHT: 484.49842
SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=CC=CC(=C2C#N)NC(=O)C(=O)OCC)O
Structure:
CAS RN: 91269-93-1
CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[1-[(2R)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-4-methylpentanoic acid
OPENEYE Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[(2R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoic acid
IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SYSTEMATIC NAME: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[(2R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoic acid
MOLECULAR FORMULA: C45H67N7O8
MOLECULAR WEIGHT: 834.05558
SMILES: CC(C)C[C@H](C(=O)N1CCCC1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N
Structure:
CAS RN: 123354-92-7
CAS Name: 7-methyloctanoic acid phenoxysulfonyl ester
OPENEYE Name: phenoxysulfonyl 7-methyloctanoate
IUPAC Name: phenoxysulfonyl 7-methyloctanoate
SYSTEMATIC NAME: phenoxysulfonyl 7-methyloctanoate
MOLECULAR FORMULA: C15H22O5S
MOLECULAR WEIGHT: 314.39718
SMILES: CC(C)CCCCCC(=O)OS(=O)(=O)OC1=CC=CC=C1
Structure:
CAS RN: 103724-37-4
CAS Name: 3-methoxybenzene-1,2-dicarbohydrazide
OPENEYE Name: 3-methoxybenzene-1,2-dicarbohydrazide
IUPAC Name: 3-methoxybenzene-1,2-dicarbohydrazide
SYSTEMATIC NAME: 3-methoxybenzene-1,2-dicarbohydrazide
MOLECULAR FORMULA: C9H12N4O3
MOLECULAR WEIGHT: 224.21658
SMILES: COC1=CC=CC(=C1C(=O)NN)C(=O)NN
Structure:
CAS RN: 103692-55-3
CAS Name: 9-(aminomethyl)-9H-fluorene-2,5,6-triol
OPENEYE Name: 9-(aminomethyl)-9H-fluorene-2,5,6-triol
IUPAC Name: 9-(aminomethyl)-9H-fluorene-2,5,6-triol
SYSTEMATIC NAME: 9-(aminomethyl)-9H-fluorene-2,5,6-triol
MOLECULAR FORMULA: C14H13NO3
MOLECULAR WEIGHT: 243.25792
SMILES: C1=CC2=C(C=C1O)C(C3=C2C(=C(C=C3)O)O)CN
Structure:
CAS RN: 103620-90-2
CAS Name: 6-chloro-2,3-dihydroxy-1-benzopyran-4-one
OPENEYE Name: 6-chloro-2,3-dihydroxy-chromen-4-one
IUPAC Name: 6-chloro-2,3-dihydroxychromen-4-one
SYSTEMATIC NAME: 6-chloranyl-2,3-bis(oxidanyl)chromen-4-one
MOLECULAR FORMULA: C9H5ClO4
MOLECULAR WEIGHT: 212.5866
SMILES: C1=CC2=C(C=C1Cl)C(=O)C(=C(O2)O)O
Structure:
CAS RN: 103425-17-8
CAS Name: 2-formyl-1-cyclopropanecarboxylic acid
OPENEYE Name: 2-formylcyclopropanecarboxylic acid
IUPAC Name: 2-formylcyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 2-methanoylcyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C5H6O3
MOLECULAR WEIGHT: 114.09934
SMILES: C1C(C1C(=O)O)C=O
Structure:
CAS RN: 102852-53-9
CAS Name: 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(isothiocyanatomethyl)-N,5-dimethyl-1-hexanamine
OPENEYE Name: 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(isothiocyanatomethyl)-N,5-dimethyl-hexan-1-amine
IUPAC Name: 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(isothiocyanatomethyl)-N,5-dimethylhexan-1-amine
SYSTEMATIC NAME: 4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(isothiocyanatomethyl)-N,5-dimethyl-hexan-1-amine
MOLECULAR FORMULA: C28H40N2O4S
MOLECULAR WEIGHT: 500.6932
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(CN=C=S)C2=CC(=C(C=C2)OC)OC
Structure:
CAS RN: 23616-79-7
CAS Name: tributyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl(tributyl)ammonium
IUPAC Name: benzyl(tributyl)azanium
SYSTEMATIC NAME: tributyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C19H34N+
MOLECULAR WEIGHT: 276.47996
SMILES: CCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1
Structure:
CAS RN: 25316-59-0
CAS Name: tributyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl(tributyl)ammonium
IUPAC Name: benzyl(tributyl)azanium
SYSTEMATIC NAME: tributyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C19H34N+
MOLECULAR WEIGHT: 276.47996
SMILES: CCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1
Structure:
CAS RN: 102561-46-6
CAS Name: 4-hydroxy-1-naphthalenesulfonate; tributyl-(phenylmethyl)ammonium
OPENEYE Name: benzyl(tributyl)ammonium; 4-hydroxynaphthalene-1-sulfonate
IUPAC Name: benzyl(tributyl)azanium; 4-hydroxynaphthalene-1-sulfonate
SYSTEMATIC NAME: 4-oxidanylnaphthalene-1-sulfonate; tributyl-(phenylmethyl)azanium
MOLECULAR FORMULA: C29H41NO4S
MOLECULAR WEIGHT: 499.70514
SMILES: CCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1.C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])O
Structure:
CAS RN: 102538-16-9
CAS Name: 1-ethyl-4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine
OPENEYE Name: 1-ethyl-4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine
IUPAC Name: 1-ethyl-4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine
SYSTEMATIC NAME: 1-ethyl-4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine
MOLECULAR FORMULA: C14H19NO
MOLECULAR WEIGHT: 217.30676
SMILES: CCN1CCC(=CC1)C2=CC(=CC=C2)OC
Structure:
CAS RN: 101990-82-3
CAS Name: 1-(2,2-dicyclohexyl-1,3-oxathiolan-5-yl)-N,N-dimethylmethanamine; iodomethane
OPENEYE Name: 1-(2,2-dicyclohexyl-1,3-oxathiolan-5-yl)-N,N-dimethyl-methanamine; iodomethane
IUPAC Name: 1-(2,2-dicyclohexyl-1,3-oxathiolan-5-yl)-N,N-dimethylmethanamine; iodomethane
SYSTEMATIC NAME: 1-(2,2-dicyclohexyl-1,3-oxathiolan-5-yl)-N,N-dimethyl-methanamine; iodanylmethane
MOLECULAR FORMULA: C19H36INOS
MOLECULAR WEIGHT: 453.46471
SMILES: CN(C)CC1CSC(O1)(C2CCCCC2)C3CCCCC3.CI
Structure:
CAS RN: 101787-58-0
CAS Name: 2,3-bis(phenylmethyl)butane-1,4-diol
OPENEYE Name: 2,3-dibenzylbutane-1,4-diol
IUPAC Name: 2,3-dibenzylbutane-1,4-diol
SYSTEMATIC NAME: 2,3-bis(phenylmethyl)butane-1,4-diol
MOLECULAR FORMULA: C18H22O2
MOLECULAR WEIGHT: 270.36608
SMILES: C1=CC=C(C=C1)CC(CO)C(CC2=CC=CC=C2)CO
Structure:
CAS RN: 101532-23-4
CAS Name: 4-methoxybenzoic acid prop-2-ynyl ester
OPENEYE Name: prop-2-ynyl 4-methoxybenzoate
IUPAC Name: prop-2-ynyl 4-methoxybenzoate
SYSTEMATIC NAME: prop-2-ynyl 4-methoxybenzoate
MOLECULAR FORMULA: C11H10O3
MOLECULAR WEIGHT: 190.1953
SMILES: COC1=CC=C(C=C1)C(=O)OCC#C
Structure:
CAS RN: 103404-57-5
CAS Name: heptane-1,2,3-triol
OPENEYE Name: heptane-1,2,3-triol
IUPAC Name: heptane-1,2,3-triol
SYSTEMATIC NAME: heptane-1,2,3-triol
MOLECULAR FORMULA: C7H16O3
MOLECULAR WEIGHT: 148.20014
SMILES: CCCCC(C(CO)O)O
Structure:
CAS RN: 103369-09-1
CAS Name: acetic acid [[(4-chlorophenyl)-oxomethyl]amino]methyl ester
OPENEYE Name: [(4-chlorobenzoyl)amino]methyl acetate
IUPAC Name: [(4-chlorobenzoyl)amino]methyl acetate
SYSTEMATIC NAME: [(4-chlorophenyl)carbonylamino]methyl ethanoate
MOLECULAR FORMULA: C10H10ClNO3
MOLECULAR WEIGHT: 227.6443
SMILES: CC(=O)OCNC(=O)C1=CC=C(C=C1)Cl
Structure:
CAS RN: 103284-44-2
CAS Name: 3-butyl-3-pyridin-4-ylpiperidine-2,6-dione
OPENEYE Name: 3-butyl-3-(4-pyridyl)piperidine-2,6-dione
IUPAC Name: 3-butyl-3-pyridin-4-ylpiperidine-2,6-dione
SYSTEMATIC NAME: 3-butyl-3-pyridin-4-yl-piperidine-2,6-dione
MOLECULAR FORMULA: C14H18N2O2
MOLECULAR WEIGHT: 246.30492
SMILES: CCCCC1(CCC(=O)NC1=O)C2=CC=NC=C2
Structure:
CAS RN: 103088-13-7
CAS Name: 5,6-bis(4-hydroxyphenyl)-7,8-dihydronaphthalen-2-ol
OPENEYE Name: 5,6-bis(4-hydroxyphenyl)-7,8-dihydronaphthalen-2-ol
IUPAC Name: 5,6-bis(4-hydroxyphenyl)-7,8-dihydronaphthalen-2-ol
SYSTEMATIC NAME: 5,6-bis(4-hydroxyphenyl)-7,8-dihydronaphthalen-2-ol
MOLECULAR FORMULA: C22H18O3
MOLECULAR WEIGHT: 330.37652
SMILES: C1CC(=C(C2=C1C=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
Structure:
CAS RN: 102585-08-0
CAS Name: 1H-xanthene-9-carboxylic acid 1-azabicyclo[2.2.2]octan-3-yl ester
OPENEYE Name: quinuclidin-3-yl 1H-xanthene-9-carboxylate
IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 1H-xanthene-9-carboxylate
SYSTEMATIC NAME: 1-azabicyclo[2.2.2]octan-3-yl 1H-xanthene-9-carboxylate
MOLECULAR FORMULA: C21H21NO3
MOLECULAR WEIGHT: 335.39634
SMILES: C1CN2CCC1C(C2)OC(=O)C3=C4CC=CC=C4OC5=CC=CC=C53
Structure:
CAS RN: 102432-74-6
CAS Name: N-[(4-chlorophenyl)methyl]-2-(1-imidazolylmethyl)aniline
OPENEYE Name: N-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)aniline
IUPAC Name: N-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)aniline
SYSTEMATIC NAME: N-[(4-chlorophenyl)methyl]-2-(imidazol-1-ylmethyl)aniline
MOLECULAR FORMULA: C17H16ClN3
MOLECULAR WEIGHT: 297.78204
SMILES: C1=CC=C(C(=C1)CN2C=CN=C2)NCC3=CC=C(C=C3)Cl
Structure:
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