CAS RN: 30323-26-3
CAS Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylthio)oxane-3,4,5-triol
OPENEYE Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol
IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol
MOLECULAR FORMULA: C9H18O5S
MOLECULAR WEIGHT: 238.30122
SMILES: CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Structure:
CAS RN: 830357-87-4
CAS Name: 4-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-3-(2-naphthalenylmethyl)-4-oxobutanoic acid
OPENEYE Name: 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-(2-naphthylmethyl)-4-oxo-butanoic
IUPAC Name: 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-(naphthalen-2-ylmethyl)-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-(naphthalen-2-ylmethyl)-4-oxidanylidene
MOLECULAR FORMULA: C36H48N7O19P3S
MOLECULAR WEIGHT: 1007.788103
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC5=CC=CC=C5C=C4)CC(=O)O)O
Structure:
CAS RN: 350044-88-1
CAS Name: 2-(2-naphthalenylmethyl)butanedioic acid
OPENEYE Name: 2-(2-naphthylmethyl)butanedioic acid
IUPAC Name: 2-(naphthalen-2-ylmethyl)butanedioic acid
SYSTEMATIC NAME: 2-(naphthalen-2-ylmethyl)butanedioic acid
MOLECULAR FORMULA: C15H14O4
MOLECULAR WEIGHT: 258.26926
SMILES: C1=CC=C2C=C(C=CC2=C1)CC(CC(=O)O)C(=O)O
Structure:
CAS RN: 13032-41-2
CAS Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
OPENEYE Name: decalin-2-carboxylic acid
IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SYSTEMATIC NAME: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
MOLECULAR FORMULA: C11H18O2
MOLECULAR WEIGHT: 182.25942
SMILES: C1CCC2CC(CCC2C1)C(=O)O
Structure:
CAS RN: 14715-37-8
CAS Name: (1S,2S)-2-(carboxymethyl)-1-cyclohexanecarboxylic acid
OPENEYE Name: (1S,2S)-2-(carboxymethyl)cyclohexanecarboxylic acid
IUPAC Name: (1S,2S)-2-(carboxymethyl)cyclohexane-1-carboxylic acid
SYSTEMATIC NAME: (1S,2S)-2-(2-hydroxy-2-oxoethyl)cyclohexane-1-carboxylic acid
MOLECULAR FORMULA: C9H14O4
MOLECULAR WEIGHT: 186.20506
SMILES: C1CC[C@@H]([C@@H](C1)CC(=O)O)C(=O)O
Structure:
CAS RN: 106420-93-3
CAS Name: 2-hydroxy-4-(hydroxymethyl)benzoic acid
OPENEYE Name: 2-hydroxy-4-(hydroxymethyl)benzoic acid
IUPAC Name: 2-hydroxy-4-(hydroxymethyl)benzoic acid
SYSTEMATIC NAME: 4-(hydroxymethyl)-2-oxidanyl-benzoic acid
MOLECULAR FORMULA: C8H8O4
MOLECULAR WEIGHT: 168.14672
SMILES: C1=CC(=C(C=C1CO)O)C(=O)O
Structure:
CAS RN: 156605-23-1
CAS Name: 2-hydroxy-4-(hydroxymethyl)benzaldehyde
OPENEYE Name: 2-hydroxy-4-(hydroxymethyl)benzaldehyde
IUPAC Name: 2-hydroxy-4-(hydroxymethyl)benzaldehyde
SYSTEMATIC NAME: 4-(hydroxymethyl)-2-oxidanyl-benzaldehyde
MOLECULAR FORMULA: C8H8O3
MOLECULAR WEIGHT: 152.14732
SMILES: C1=CC(=C(C=C1CO)O)C=O
Structure:
CAS RN: 156605-24-2
CAS Name: 2-hydroxy-7-(hydroxymethyl)-1-benzopyran-2-carboxylic acid
OPENEYE Name: 2-hydroxy-7-(hydroxymethyl)chromene-2-carboxylic acid
IUPAC Name: 2-hydroxy-7-(hydroxymethyl)chromene-2-carboxylic acid
SYSTEMATIC NAME: 7-(hydroxymethyl)-2-oxidanyl-chromene-2-carboxylic acid
MOLECULAR FORMULA: C11H10O5
MOLECULAR WEIGHT: 222.1941
SMILES: C1=CC(=CC2=C1C=CC(O2)(C(=O)O)O)CO
Structure:
CAS RN: 127926-10-7
CAS Name: (1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
OPENEYE Name: (1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
IUPAC Name: (1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
SYSTEMATIC NAME: (1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
MOLECULAR FORMULA: C11H12O2
MOLECULAR WEIGHT: 176.21178
SMILES: CC1=CC2=C(C=C[C@@H]([C@@H]2O)O)C=C1
Structure:
CAS RN: 51572-88-4
CAS Name: 4-formyl-2-hydroxybenzoic acid
OPENEYE Name: 4-formyl-2-hydroxy-benzoic acid
IUPAC Name: 4-formyl-2-hydroxybenzoic acid
SYSTEMATIC NAME: 4-methanoyl-2-oxidanyl-benzoic acid
MOLECULAR FORMULA: C8H6O4
MOLECULAR WEIGHT: 166.13084
SMILES: C1=CC(=C(C=C1C=O)O)C(=O)O
Structure:
CAS RN: 162794-82-3
CAS Name: 7,8-dihydroxy-1-naphthalenecarboxylic acid
OPENEYE Name: 7,8-dihydroxynaphthalene-1-carboxylic acid
IUPAC Name: 7,8-dihydroxynaphthalene-1-carboxylic acid
SYSTEMATIC NAME: 7,8-bis(oxidanyl)naphthalene-1-carboxylic acid
MOLECULAR FORMULA: C11H8O4
MOLECULAR WEIGHT: 204.17882
SMILES: C1=CC2=C(C(=C1)C(=O)O)C(=C(C=C2)O)O
Structure:
CAS RN: 162794-84-5
CAS Name: (7S,8R)-7,8-dihydroxy-7,8-dihydronaphthalene-1-carboxylic acid
OPENEYE Name: (7S,8R)-7,8-dihydroxy-7,8-dihydronaphthalene-1-carboxylic acid
IUPAC Name: (7S,8R)-7,8-dihydroxy-7,8-dihydronaphthalene-1-carboxylic acid
SYSTEMATIC NAME: (7S,8R)-7,8-bis(oxidanyl)-7,8-dihydronaphthalene-1-carboxylic acid
MOLECULAR FORMULA: C11H10O4
MOLECULAR WEIGHT: 206.1947
SMILES: C1=CC2=C([C@H]([C@H](C=C2)O)O)C(=C1)C(=O)O
Structure:
CAS RN: 156605-21-9
CAS Name: 2-hydroxy-8-methyl-1-benzopyran-2-carboxylic acid
OPENEYE Name: 2-hydroxy-8-methyl-chromene-2-carboxylic acid
IUPAC Name: 2-hydroxy-8-methylchromene-2-carboxylic acid
SYSTEMATIC NAME: 8-methyl-2-oxidanyl-chromene-2-carboxylic acid
MOLECULAR FORMULA: C11H10O4
MOLECULAR WEIGHT: 206.1947
SMILES: CC1=CC=CC2=C1OC(C=C2)(C(=O)O)O
Structure:
CAS RN: 156757-20-9
CAS Name: (1R,2S)-8-methyl-1,2-dihydronaphthalene-1,2-diol
OPENEYE Name: (1R,2S)-8-methyl-1,2-dihydronaphthalene-1,2-diol
IUPAC Name: (1R,2S)-8-methyl-1,2-dihydronaphthalene-1,2-diol
SYSTEMATIC NAME: (1R,2S)-8-methyl-1,2-dihydronaphthalene-1,2-diol
MOLECULAR FORMULA: C11H12O2
MOLECULAR WEIGHT: 176.21178
SMILES: CC1=CC=CC2=C1[C@H]([C@H](C=C2)O)O
Structure:
CAS RN: 6101-15-1
CAS Name: 2-[1,4-dioxo-4-[2-(trimethylammonio)ethoxy]butoxy]ethyl-trimethylammonium dichloride dihydrate
OPENEYE Name: trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl]ammonium dichloride dihydrate
IUPAC Name: trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium dichloride dihydrate
SYSTEMATIC NAME: trimethyl-[2-[4-oxidanylidene-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium dichloride dihydrate
MOLECULAR FORMULA: C14H34Cl2N2O6
MOLECULAR WEIGHT: 397.33556
SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]
Structure:
CAS RN: 6591-63-5
CAS Name: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol; sulfuric acid; dihydrate
OPENEYE Name: (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol; sulfuric acid; dihydrate
IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid; dihydrate
SYSTEMATIC NAME: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid; dihydrate
MOLECULAR FORMULA: C40H54N4O10S
MOLECULAR WEIGHT: 782.94256
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
Structure:
CAS RN: 65914-79-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C33H47N5O8S
MOLECULAR WEIGHT: 673.81998
SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O
Structure:
CAS RN: 68797-35-3
CAS Name: dipotassium (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-t
OPENEYE Name: dipotassium (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]o
IUPAC Name: dipotassium (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-tri
SYSTEMATIC NAME: dipotassium (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-bis(oxidanyl)oxan-3-yl
MOLECULAR FORMULA: C42H60K2O16
MOLECULAR WEIGHT: 899.1128
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[K+].[K+]
Structure:
CAS RN: 6119-70-6
CAS Name: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol; sulfuric acid; dihydrate
OPENEYE Name: (R)-(6-methoxy-4-quinolyl)-[(2S,4R,5R)-5-vinylquinuclidin-2-yl]methanol; sulfuric acid; dihydrate
IUPAC Name: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid; dihydrate
SYSTEMATIC NAME: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid; dihydrate
MOLECULAR FORMULA: C40H54N4O10S
MOLECULAR WEIGHT: 782.94256
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
Structure:
CAS RN: 6119-47-7
CAS Name: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol dihydrate hydrochloride
OPENEYE Name: (R)-(6-methoxy-4-quinolyl)-[(2S,4R,5R)-5-vinylquinuclidin-2-yl]methanol dihydrate hydrochloride
IUPAC Name: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol dihydrate hydrochloride
SYSTEMATIC NAME: (R)-[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol dihydrate hydrochloride
MOLECULAR FORMULA: C20H29ClN2O4
MOLECULAR WEIGHT: 396.90826
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O.O.O.Cl
Structure:
CAS RN: 344423-98-9
CAS Name: calcium (3R,5R)-7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoate trihydrate
OPENEYE Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoate trihydrate
IUPAC Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate trihydrate
SYSTEMATIC NAME: calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoate trihydrate
MOLECULAR FORMULA: C66H74CaF2N4O13
MOLECULAR WEIGHT: 1209.387566
SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
Structure:
CAS RN: 5581-45-3
CAS Name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrate dihydrochloride
OPENEYE Name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide hydrate dihydrochloride
IUPAC Name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrate dihydrochloride
SYSTEMATIC NAME: 4-azanyl-5-chloranyl-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide hydrate dihydrochloride
MOLECULAR FORMULA: C14H26Cl3N3O3
MOLECULAR WEIGHT: 390.73354
SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.O.Cl.Cl
Structure:
CAS RN: 53797-35-6
CAS Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol; sulfuric acid
OPENEYE Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol; sulfuric acid
IUPAC Name: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol; sulfuric acid
SYSTEMATIC NAME: (2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol; sulfuric acid
MOLECULAR FORMULA: C17H36N4O14S
MOLECULAR WEIGHT: 552.55114
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.OS(=O)(=O)O
Structure:
CAS RN: 161967-81-3
CAS Name: 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid hydrochloride
OPENEYE Name: 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid hydrochloride
IUPAC Name: 1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid hydrochloride
SYSTEMATIC NAME: 1-cyclopropyl-6-fluoranyl-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid hydrochloride
MOLECULAR FORMULA: C19H23ClFN3O3
MOLECULAR WEIGHT: 395.855623
SMILES: CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F.Cl
Structure:
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