CAS RN: 111510-20-4
CAS Name: (2S,3S,4S,5R,6S)-6-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-oxomethoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
OPENEYE Name: (2S,3S,4S,5R,6S)-6-[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S,4S,5R,6S)-6-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]carbonyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
MOLECULAR FORMULA: C36H54O10
MOLECULAR WEIGHT: 646.80796
SMILES: C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
Structure:
CAS RN: 111506-16-2
CAS Name: 2-amino-5-(aminomethyl)-4-thiazolone dihydrobromide
OPENEYE Name: 2-amino-5-(aminomethyl)thiazol-4-one dihydrobromide
IUPAC Name: 2-amino-5-(aminomethyl)-1,3-thiazol-4-one dihydrobromide
SYSTEMATIC NAME: 5-(aminomethyl)-2-azanyl-1,3-thiazol-4-one dihydrobromide
MOLECULAR FORMULA: C4H9Br2N3OS
MOLECULAR WEIGHT: 307.00676
SMILES: C(C1C(=O)N=C(S1)N)N.Br.Br
Structure:
CAS RN: 1115-94-2
CAS Name: 2,6,10-trimethylundecanoic acid
OPENEYE Name: 2,6,10-trimethylundecanoic acid
IUPAC Name: 2,6,10-trimethylundecanoic acid
SYSTEMATIC NAME: 2,6,10-trimethylundecanoic acid
MOLECULAR FORMULA: C14H28O2
MOLECULAR WEIGHT: 228.37092
SMILES: CC(C)CCCC(C)CCCC(C)C(=O)O
Structure:
CAS RN: 111588-20-6
CAS Name: 1-methyl-1-[2-[2-[2-(1-methyl-1-piperidin-1-iumyl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
OPENEYE Name: 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
IUPAC Name: 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
SYSTEMATIC NAME: 1-methyl-1-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethyl]piperidin-1-ium diiodide
MOLECULAR FORMULA: C18H38I2N2O2
MOLECULAR WEIGHT: 568.31546
SMILES: C[N+]1(CCCCC1)CCOCCOCC[N+]2(CCCCC2)C.[I-].[I-]
Structure:
CAS RN: 111588-22-8
CAS Name: 1-ethyl-1-[2-[2-(1-ethyl-1-piperidin-1-iumyl)ethylthio]ethyl]piperidin-1-ium diiodide
OPENEYE Name: 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethylsulfanyl]ethyl]piperidin-1-ium diiodide
IUPAC Name: 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethylsulfanyl]ethyl]piperidin-1-ium diiodide
SYSTEMATIC NAME: 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethylsulfanyl]ethyl]piperidin-1-ium diiodide
MOLECULAR FORMULA: C18H38I2N2S
MOLECULAR WEIGHT: 568.38166
SMILES: CC[N+]1(CCCCC1)CCSCC[N+]2(CCCCC2)CC.[I-].[I-]
Structure:
CAS RN: 70779-09-8
CAS Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-12-hydroxy-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 methyl ester
OPENEYE Name: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
IUPAC Name: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SYSTEMATIC NAME: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
MOLECULAR FORMULA: C28H46O6
MOLECULAR WEIGHT: 478.66124
SMILES: CCOC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C
Structure:
CAS RN: 145375-43-5
CAS Name: 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-oxo-2-(phenylmethyl)butanoic acid
OPENEYE Name: 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-butanoic acid
IUPAC Name: 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxobutanoic acid
SYSTEMATIC NAME: 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-oxidanylidene-2-(phenylmethyl)butanoic acid
MOLECULAR FORMULA: C19H25NO3
MOLECULAR WEIGHT: 315.4067
SMILES: C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O
Structure:
CAS RN: 148564-47-0
CAS Name: 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-pyrimidinyl]methyl]-3-thiophenecarboxylic acid methyl ester
OPENEYE Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
IUPAC Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
SYSTEMATIC NAME: methyl 2-[[4-butyl-2-methyl-6-oxidanylidene-5-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
MOLECULAR FORMULA: C30H30N6O3S
MOLECULAR WEIGHT: 554.6626
SMILES: CCCCC1=C(C(=O)N(C(=N1)C)CC2=C(C=CS2)C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
Structure:
CAS RN: 141725-10-2
CAS Name: (2R)-2-amino-N-(2,6-dimethylphenyl)-N-[3-(3-pyridinyl)propyl]propanamide
OPENEYE Name: (2R)-2-amino-N-(2,6-dimethylphenyl)-N-[3-(3-pyridyl)propyl]propanamide
IUPAC Name: (2R)-2-amino-N-(2,6-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
SYSTEMATIC NAME: (2R)-2-azanyl-N-(2,6-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
MOLECULAR FORMULA: C19H25N3O
MOLECULAR WEIGHT: 311.4213
SMILES: CC1=C(C(=CC=C1)C)N(CCCC2=CN=CC=C2)C(=O)[C@@H](C)N
Structure:
CAS RN: 22442-07-5
CAS Name: 2-(phenylmethyl)-1-cyclooctanone
OPENEYE Name: 2-benzylcyclooctanone
IUPAC Name: 2-benzylcyclooctan-1-one
SYSTEMATIC NAME: 2-(phenylmethyl)cyclooctan-1-one
MOLECULAR FORMULA: C15H20O
MOLECULAR WEIGHT: 216.3187
SMILES: C1CCCC(=O)C(CC1)CC2=CC=CC=C2
Structure:
CAS RN: 198279-45-7
CAS Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
OPENEYE Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxy-phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
IUPAC Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SYSTEMATIC NAME: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[4-methoxy-2-(2-methyl-3-oxidanyl-3-oxidanylidene-propyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
MOLECULAR FORMULA: C31H33NO7
MOLECULAR WEIGHT: 531.59622
SMILES: CCCCC1=NC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)CC(C)C(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5
Structure:
CAS RN: 47420-28-0
CAS Name: 4-[[2-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methyl]morpholine
OPENEYE Name: 4-[[2-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methyl]morpholine
IUPAC Name: 4-[[2-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methyl]morpholine
SYSTEMATIC NAME: 4-[[2-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl]methyl]morpholine
MOLECULAR FORMULA: C18H27NO6
MOLECULAR WEIGHT: 353.41008
SMILES: CC1(OCC(O1)CN2CCOCC2)C3=CC(=C(C(=C3)OC)OC)OC
Structure:
CAS RN: 550-45-8
CAS Name: (1S,2S,5R)-2-methyl-5-(1-oxopropan-2-yl)-1-cyclopentanecarboxaldehyde
OPENEYE Name: (1S,2S,5R)-2-methyl-5-(1-methyl-2-oxo-ethyl)cyclopentanecarbaldehyde
IUPAC Name: (1S,2S,5R)-2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carbaldehyde
SYSTEMATIC NAME: (1S,2S,5R)-2-methyl-5-(1-oxidanylidenepropan-2-yl)cyclopentane-1-carbaldehyde
MOLECULAR FORMULA: C10H16O2
MOLECULAR WEIGHT: 168.23284
SMILES: C[C@H]1CC[C@@H]([C@H]1C=O)C(C)C=O
Structure:
CAS RN: 151159-23-8
CAS Name: 8-(1-aminocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione
OPENEYE Name: 8-(1-aminocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione
IUPAC Name: 8-(1-aminocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione
SYSTEMATIC NAME: 8-(1-azanylcyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione
MOLECULAR FORMULA: C16H25N5O2
MOLECULAR WEIGHT: 319.402
SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3(CCCC3)N
Structure:
CAS RN: 27432-00-4
CAS Name: 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N-methyl-1-propanamine
OPENEYE Name: 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N-methyl-propan-1-amine
IUPAC Name: 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N-methylpropan-1-amine
SYSTEMATIC NAME: 3-(6,11-dihydrobenzo[c][1]benzazepin-5-yl)-N-methyl-propan-1-amine
MOLECULAR FORMULA: C18H22N2
MOLECULAR WEIGHT: 266.38068
SMILES: CNCCCN1CC2=CC=CC=C2CC3=CC=CC=C31
Structure:
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