CAS RN: 125356-68-5
CAS Name: [(1R,2S,4R)-4-(6-aminopurin-9-yl)-2-fluorocyclopentyl]methanol
OPENEYE Name: [(1R,2S,4R)-4-(6-aminopurin-9-yl)-2-fluoro-cyclopentyl]methanol
IUPAC Name: [(1R,2S,4R)-4-(6-aminopurin-9-yl)-2-fluorocyclopentyl]methanol
SYSTEMATIC NAME: [(1R,2S,4R)-4-(6-aminopurin-9-yl)-2-fluoranyl-cyclopentyl]methanol
MOLECULAR FORMULA: C11H14FN5O
MOLECULAR WEIGHT: 251.260163
SMILES: C1[C@H](C[C@@H]([C@H]1CO)F)N2C=NC3=C2N=CN=C3N
Structure:
CAS RN: 125342-59-8
CAS Name: 2,27-diamino-3-hydroxy-26-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-11-octacosanone
OPENEYE Name: 2,27-diamino-3-hydroxy-26-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosan-11-one
IUPAC Name: 2,27-diamino-3-hydroxy-26-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-11-one
SYSTEMATIC NAME: 2,27-bis(azanyl)-26-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octacosan-11-one
MOLECULAR FORMULA: C34H68N2O8
MOLECULAR WEIGHT: 632.91232
SMILES: CC(C(CCCCCCCC(=O)CCCCCCCCCCCCCCC(C(C)N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)N
Structure:
CAS RN: 125341-24-4
CAS Name: (5S)-5-(7-benzofuranyl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
OPENEYE Name: (5S)-5-(benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
IUPAC Name: (5S)-5-(1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SYSTEMATIC NAME: (5S)-5-(1-benzofuran-7-yl)-8-chloranyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
MOLECULAR FORMULA: C19H18ClNO2
MOLECULAR WEIGHT: 327.80472
SMILES: CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl
Structure:
CAS RN: 125319-05-3
CAS Name: 5-[[(4S)-5-[[2-[[(2R)-2-amino-4-carboxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1-(diaminomethylideneamino)-5-hydroxy-6,6-dimethylheptan-4-yl]amino]-2-hydroxybenzoic acid dihydrochloride
OPENEYE Name: 5-[[(1S)-2-[[2-[[(2R)-2-amino-4-carboxy-butanoyl]amino]acetyl]amino]-1-(3-guanidinopropyl)-2-hydroxy-3,3-dimethyl-butyl]amino]-2-hydroxy-benzoic acid dihydrochloride
IUPAC Name: 5-[[(4S)-5-[[2-[[(2R)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-1-(diaminomethylideneamino)-5-hydroxy-6,6-dimethylheptan-4-yl]amino]-2-hydroxybenzoic acid dihydrochloride
SYSTEMATIC NAME: 5-[[(4S)-5-[2-[[(2R)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-1-[bis(azanyl)methylideneamino]-6,6-dimethyl-5-oxidanyl-heptan-4-yl]amino]-2-oxidanyl-benzoic acid dihydrochloride
MOLECULAR FORMULA: C24H41Cl2N7O8
MOLECULAR WEIGHT: 626.53044
SMILES: CC(C)(C)C([C@H](CCCN=C(N)N)NC1=CC(=C(C=C1)O)C(=O)O)(NC(=O)CNC(=O)[C@@H](CCC(=O)O)N)O.Cl.Cl
Structure:
CAS RN: 125319-03-1
CAS Name: 3-[hydroxy-[[(1-oxo-2-phenylethyl)amino]methyl]phosphoryl]oxybenzoic acid
OPENEYE Name: 3-[hydroxy-[[(2-phenylacetyl)amino]methyl]phosphoryl]oxybenzoic acid
IUPAC Name: 3-[hydroxy-[[(2-phenylacetyl)amino]methyl]phosphoryl]oxybenzoic acid
SYSTEMATIC NAME: 3-[oxidanyl-[(2-phenylethanoylamino)methyl]phosphoryl]oxybenzoic acid
MOLECULAR FORMULA: C16H16NO6P
MOLECULAR WEIGHT: 349.275101
SMILES: C1=CC=C(C=C1)CC(=O)NCP(=O)(O)OC2=CC=CC(=C2)C(=O)O
Structure:
CAS RN: 15806-48-1
CAS Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
OPENEYE Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl] dihydrogen phosphate
MOLECULAR FORMULA: C6H15O9P
MOLECULAR WEIGHT: 262.151661
SMILES: C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
Structure:
CAS RN: 125310-70-5
CAS Name: (5R,6R)-1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-6-ethoxy-1,3-diazinane-2,4-dione
OPENEYE Name: (5R,6R)-1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-6-ethoxy-hexahydropyrimidine-2,4-dione
IUPAC Name: (5R,6R)-1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-6-ethoxy-1,3-diazinane-2,4-dione
SYSTEMATIC NAME: (5R,6R)-1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromanyl-6-ethoxy-1,3-diazinane-2,4-dione
MOLECULAR FORMULA: C14H21BrN2O7
MOLECULAR WEIGHT: 409.22974
SMILES: CCO[C@@H]1[C@H](C(=O)NC(=O)N1[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)(C)C)Br
Structure:
CAS RN: 125310-67-0
CAS Name: 2-[(2-amino-1-phenanthrenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one
OPENEYE Name: 2-[(2-amino-1-phenanthryl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one
IUPAC Name: 2-[(2-aminophenanthren-1-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
SYSTEMATIC NAME: 2-[(2-azanylphenanthren-1-yl)amino]-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one
MOLECULAR FORMULA: C24H22N6O4
MOLECULAR WEIGHT: 458.46928
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)NC4=C(C=CC5=C4C=CC6=CC=CC=C65)N)CO)O
Structure:
CAS RN: 16068-01-2
CAS Name: (3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-oxidanylethyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C21H34O2
MOLECULAR WEIGHT: 318.49346
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@@H](CC[C@]34C)O)C)O
Structure:
CAS RN: 125310-02-3
CAS Name: 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid
OPENEYE Name: 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-carboxy-2-methyl-propyl)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methyl-hexanoic acid
IUPAC Name: 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid
SYSTEMATIC NAME: 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-10,13-dimethyl-12-(2-methyl-4-oxidanyl-4-oxidanylidene-butyl)-3,8,12,14,17-pentakis(oxidanyl)-2,3,4,5,6,7,9,11,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-5-oxidanyl-hexanoic acid
MOLECULAR FORMULA: C31H52O10
MOLECULAR WEIGHT: 584.73858
SMILES: CC(CC(=O)O)C[C@]1(C[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CCC2([C@@]4([C@]1([C@](CC4)(C(C)(CC(C)CC(=O)O)O)O)C)O)O)O)C)O
Structure:
CAS RN: 125300-42-7
CAS Name: 3-chloro-8-quinolinecarboxylic acid
OPENEYE Name: 3-chloroquinoline-8-carboxylic acid
IUPAC Name: 3-chloroquinoline-8-carboxylic acid
SYSTEMATIC NAME: 3-chloranylquinoline-8-carboxylic acid
MOLECULAR FORMULA: C10H6ClNO2
MOLECULAR WEIGHT: 207.61314
SMILES: C1=CC2=CC(=CN=C2C(=C1)C(=O)O)Cl
Structure:
CAS RN: 71118-02-0
CAS Name: (8R,9S,10R,13S,14S,15R,17R)-17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: (8R,9S,10R,13S,14S,15R,17R)-17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name: (8R,9S,10R,13S,14S,15R,17R)-17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8R,9S,10R,13S,14S,15R,17R)-17-ethanoyl-10,13-dimethyl-15,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H30O4
MOLECULAR WEIGHT: 346.4605
SMILES: CC(=O)[C@]1(C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
Structure:
CAS RN: 125279-72-3
CAS Name: (1R,2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
OPENEYE Name: (1R,2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
IUPAC Name: (1R,2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
SYSTEMATIC NAME: (1R,2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol
MOLECULAR FORMULA: C8H15NO2
MOLECULAR WEIGHT: 157.2102
SMILES: C1CCN2C[C@H]([C@@H]([C@H]2C1)O)O
Structure:
CAS RN: 71106-82-6
CAS Name: (2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2R,3R)-2-(3,4-dihydroxy-5-methoxy-phenyl)-3,5,7-trihydroxy-chroman-4-one
IUPAC Name: (2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2R,3R)-2-[3-methoxy-4,5-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C16H14O8
MOLECULAR WEIGHT: 334.27756
SMILES: COC1=CC(=CC(=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Structure:
CAS RN: 71096-41-8
CAS Name: N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
OPENEYE Name: N,N-dipropylindan-2-amine
IUPAC Name: N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
SYSTEMATIC NAME: N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
MOLECULAR FORMULA: C15H23N
MOLECULAR WEIGHT: 217.34982
SMILES: CCCN(CCC)C1CC2=CC=CC=C2C1
Structure:
CAS RN: 71094-89-8
CAS Name: 1-(2,7-dimethoxy-1-naphthalenyl)ethanone
OPENEYE Name: 1-(2,7-dimethoxy-1-naphthyl)ethanone
IUPAC Name: 1-(2,7-dimethoxynaphthalen-1-yl)ethanone
SYSTEMATIC NAME: 1-(2,7-dimethoxynaphthalen-1-yl)ethanone
MOLECULAR FORMULA: C14H14O3
MOLECULAR WEIGHT: 230.25916
SMILES: CC(=O)C1=C(C=CC2=C1C=C(C=C2)OC)OC
Structure:
CAS RN: 71089-11-7
CAS Name: 13-(phenylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
OPENEYE Name: 13-benzyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
IUPAC Name: 13-benzyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
SYSTEMATIC NAME: 13-(phenylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
MOLECULAR FORMULA: C17H27NO4
MOLECULAR WEIGHT: 309.40058
SMILES: C1COCCOCCOCCOCCN1CC2=CC=CC=C2
Structure:
CAS RN: 125225-47-0
CAS Name: (2S,3S,3aS,6S,7S,7aS)-2-hydroxy-2,3,7-trimethyl-6-(1-phenylmethoxypropan-2-yl)-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
OPENEYE Name: (2S,3S,3aS,6S,7S,7aS)-6-(2-benzyloxy-1-methyl-ethyl)-2-hydroxy-2,3,7-trimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
IUPAC Name: (2S,3S,3aS,6S,7S,7aS)-2-hydroxy-2,3,7-trimethyl-6-(1-phenylmethoxypropan-2-yl)-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
SYSTEMATIC NAME: (2S,3S,3aS,6S,7S,7aS)-2,3,7-trimethyl-2-oxidanyl-6-(1-phenylmethoxypropan-2-yl)-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
MOLECULAR FORMULA: C20H28O5
MOLECULAR WEIGHT: 348.43332
SMILES: C[C@H]1[C@H]2[C@H]([C@@H]([C@@](O2)(C)O)C)C(=O)O[C@H]1C(C)COCC3=CC=CC=C3
Structure:
CAS RN: 71084-01-0
CAS Name: 4-amino-5-chloro-2-methoxy-N-[1-oxido-1-(phenylmethyl)-4-piperidin-1-iumyl]benzamide
OPENEYE Name: 4-amino-N-(1-benzyl-1-oxido-piperidin-1-ium-4-yl)-5-chloro-2-methoxy-benzamide
IUPAC Name: 4-amino-N-(1-benzyl-1-oxidopiperidin-1-ium-4-yl)-5-chloro-2-methoxybenzamide
SYSTEMATIC NAME: 4-azanyl-5-chloranyl-2-methoxy-N-[1-oxidanidyl-1-(phenylmethyl)piperidin-1-ium-4-yl]benzamide
MOLECULAR FORMULA: C20H24ClN3O3
MOLECULAR WEIGHT: 389.87586
SMILES: COC1=CC(=C(C=C1C(=O)NC2CC[N+](CC2)(CC3=CC=CC=C3)[O-])Cl)N
Structure:
CAS RN: 125213-21-0
CAS Name: 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
OPENEYE Name: 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
IUPAC Name: 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
SYSTEMATIC NAME: 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
MOLECULAR FORMULA: C16H18O2
MOLECULAR WEIGHT: 242.31292
SMILES: CC(=CCC1=C(C=C(C(=C1)O)C#CC(=C)C)O)C
Structure:
CAS RN: 125210-89-1
CAS Name: 2-[2-(4-methoxyphenyl)ethenylidene]butanedinitrile
OPENEYE Name: 2-[2-(4-methoxyphenyl)ethenylidene]butanedinitrile
IUPAC Name: 2-[2-(4-methoxyphenyl)ethenylidene]butanedinitrile
SYSTEMATIC NAME: 2-[2-(4-methoxyphenyl)ethenylidene]butanedinitrile
MOLECULAR FORMULA: C13H10N2O
MOLECULAR WEIGHT: 210.2313
SMILES: COC1=CC=C(C=C1)C=C=C(CC#N)C#N
Structure:
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