CAS RN: 6050-48-2
CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosph
OPENEYE Name: S-[2-[3-[[(2R)-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]ethyl] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S
IUPAC Name: S-[2-[3-[[(2R)-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]ethyl] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-
SYSTEMATIC NAME: S-[2-[3-[[(2R)-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]ethyl] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)
MOLECULAR FORMULA: C45H74N7O20P3S
MOLECULAR WEIGHT: 1158.090243
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C
Structure:
CAS RN: 17208-65-0
CAS Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
OPENEYE Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(2R)-3-methyl-5-oxo-4-vinyl-1,2-dihydropyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SYSTEMATIC NAME: 3-[5-[[(2R)-4-ethenyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[[5-[[(2R)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
MOLECULAR FORMULA: C33H42N4O6
MOLECULAR WEIGHT: 590.70978
SMILES: CCC1=C(C(=O)N[C@@H]1CC2=C(C(=C(N2)CC3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C
Structure:
CAS RN: 524-14-1
CAS Name: 3-[2-[[3-[[(2R)-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-oxopropanoic acid
OPENEYE Name: 3-[2-[3-[[(2R)-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-oxo-propanoic acid
IUPAC Name: 3-[2-[3-[[(2R)-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-oxopropanoic acid
SYSTEMATIC NAME: 3-[2-[3-[[(2R)-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-oxidanylidene-propanoic acid
MOLECULAR FORMULA: C24H38N7O19P3S
MOLECULAR WEIGHT: 853.580303
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@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
Structure:
CAS RN: 2871-66-1
CAS Name: 3-hydroxybutanethioic acid S-[2-[[3-[[(2R)-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]ethyl] ester
OPENEYE Name: S-[2-[3-[[(2R)-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]ethyl] 3-hydroxybutanethioate
IUPAC Name: S-[2-[3-[[(2R)-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]ethyl] 3-hydroxybutanethioate
SYSTEMATIC NAME: S-[2-[3-[[(2R)-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]ethyl] 3-oxidanylbutanethioate
MOLECULAR FORMULA: C25H42N7O18P3S
MOLECULAR WEIGHT: 853.623363
SMILES: CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
Structure:
CAS RN: 101383-42-0
CAS Name: 1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]propane-1,2-dione
OPENEYE Name: 1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]propane-1,2-dione
IUPAC Name: 1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]propane-1,2-dione
SYSTEMATIC NAME: 1-[(6R)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl]propane-1,2-dione
MOLECULAR FORMULA: C9H11N5O3
MOLECULAR WEIGHT: 237.21534
SMILES: CC(=O)C(=O)[C@H]1CNC2=C(N1)C(=O)N=C(N2)N
Structure:
CAS RN: 4033-30-1
CAS Name: (7-amino-5-oxo-4,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl phosphono hydrogen phosphate
OPENEYE Name: (7-amino-5-oxo-4,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl phosphono hydrogen phosphate
IUPAC Name: (7-amino-5-oxo-4,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl phosphono hydrogen phosphate
SYSTEMATIC NAME: (7-azanyl-5-oxidanylidene-4,6-dihydro-1H-pyrido[3,4-b]pyrazin-3-yl)methyl phosphono hydrogen phosphate
MOLECULAR FORMULA: C8H12N4O8P2
MOLECULAR WEIGHT: 354.150402
SMILES: C1=C(NC(=O)C2=C1NC=C(N2)COP(=O)(O)OP(=O)(O)O)N
Structure:
CAS RN: 134195-17-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C42H70O98S21
MOLECULAR WEIGHT: 2816.3114
SMILES: C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OS(=O
Structure:
CAS RN: 214827-88-0
CAS Name: [[(2R,3S,4R,5R)-5-(4-carbamoyl-5-ethynyl-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(2R,3S,4R,5R)-5-(4-carbamoyl-5-ethynyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(2R,3S,4R,5R)-5-(4-carbamoyl-5-ethynylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(2R,3S,4R,5R)-5-(4-aminocarbonyl-5-ethynyl-imidazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C11H16N3O14P3
MOLECULAR WEIGHT: 507.177723
SMILES: C#CC1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N
Structure:
CAS RN: 601484-84-8
CAS Name: [[(1R,2R,4R,5R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(1R,2R,4R,5R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(1R,2R,4R,5R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(1R,2R,4R,5R)-4-(3-aminocarbonyl-1,2,4-triazol-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C8H13N4O13P3
MOLECULAR WEIGHT: 466.129103
SMILES: C1=NC(=NN1[C@H]2[C@H]3[C@H](O3)[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N
Structure:
CAS RN: 601484-85-9
CAS Name: [[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-2,5-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-2,5-dihydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-2,5-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(2S,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-2,5-dihydrofuran-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C8H13N4O12P3
MOLECULAR WEIGHT: 450.129703
SMILES: C1=C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC(=N2)C(=O)N
Structure:
CAS RN: 601484-83-7
CAS Name: [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(2S,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C8H15N4O13P3
MOLECULAR WEIGHT: 468.144983
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=NC(=N2)C(=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Structure:
CAS RN: 532935-49-2
CAS Name: [[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(2R,3S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(2R,3S,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C8H15N4O13P3
MOLECULAR WEIGHT: 468.144983
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC(=N2)C(=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Structure:
CAS RN: 2477-77-2
CAS Name: sulfuric acid [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] ester
OPENEYE Name: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
IUPAC Name: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SYSTEMATIC NAME: [(3S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-17-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
MOLECULAR FORMULA: C21H32O6S
MOLECULAR WEIGHT: 412.54018
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O
Structure:
CAS RN: 17000-00-9
CAS Name: methylammonium
OPENEYE Name: methylammonium
IUPAC Name: methylazanium
SYSTEMATIC NAME: methylazanium
MOLECULAR FORMULA: CH6N+
MOLECULAR WEIGHT: 32.06504
SMILES: C[NH3+]
Structure:
CAS RN: 284664-30-8
CAS Name: 2,3-dimethyl-N-(4-methylphenyl)-1-(phenylmethyl)-5-indolecarboxamide
OPENEYE Name: 1-benzyl-2,3-dimethyl-N-(p-tolyl)indole-5-carboxamide
IUPAC Name: 1-benzyl-2,3-dimethyl-N-(4-methylphenyl)indole-5-carboxamide
SYSTEMATIC NAME: 2,3-dimethyl-N-(4-methylphenyl)-1-(phenylmethyl)indole-5-carboxamide
MOLECULAR FORMULA: C25H24N2O
MOLECULAR WEIGHT: 368.47086
SMILES: CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N(C(=C3C)C)CC4=CC=CC=C4
Structure:
CAS RN: 284664-29-5
CAS Name: 2,3-dimethyl-N-(4-phenylmethoxyphenyl)-1-(phenylmethyl)-5-indolecarboxamide
OPENEYE Name: 1-benzyl-N-(4-benzyloxyphenyl)-2,3-dimethyl-indole-5-carboxamide
IUPAC Name: 1-benzyl-2,3-dimethyl-N-(4-phenylmethoxyphenyl)indole-5-carboxamide
SYSTEMATIC NAME: 2,3-dimethyl-N-(4-phenylmethoxyphenyl)-1-(phenylmethyl)indole-5-carboxamide
MOLECULAR FORMULA: C31H28N2O2
MOLECULAR WEIGHT: 460.56622
SMILES: CC1=C(N(C2=C1C=C(C=C2)C(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5)C
Structure:
CAS RN: 33643-49-1
CAS Name: (2R)-2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone
OPENEYE Name: (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
IUPAC Name: (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
SYSTEMATIC NAME: (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
MOLECULAR FORMULA: C13H16ClNO
MOLECULAR WEIGHT: 237.72524
SMILES: CN[C@]1(CCCCC1=O)C2=CC=CC=C2Cl
Structure:
CAS RN: 36557-05-8
CAS Name: (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-1-ol
OPENEYE Name: (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
IUPAC Name: (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SYSTEMATIC NAME: (6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)CO)C(=C1)O
Structure:
CAS RN: 90-39-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H26N2
MOLECULAR WEIGHT: 234.38034
SMILES: C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4
Structure:
CAS RN: 85354-45-6
CAS Name: (1R,3R,4R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (1R,3R,4R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (1R,3R,4R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (1R,3R,4R,5S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C17H21NO4
MOLECULAR WEIGHT: 303.35294
SMILES: CN1[C@@H]2CC[C@H]1[C@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Structure:
CAS RN: 47195-07-3
CAS Name: (1R,3R,4S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (1R,3R,4S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (1R,3R,4S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (1R,3R,4S,5S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C17H21NO4
MOLECULAR WEIGHT: 303.35294
SMILES: CN1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Structure:
CAS RN: 64091-46-9
CAS Name: (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid propyl ester
OPENEYE Name: propyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: propyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: propyl (1S,3S,4R,5R)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C19H25NO4
MOLECULAR WEIGHT: 331.4061
SMILES: CCCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
Structure:
CAS RN: 529-38-4
CAS Name: (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid ethyl ester
OPENEYE Name: ethyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: ethyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: ethyl (1S,3S,4R,5R)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C18H23NO4
MOLECULAR WEIGHT: 317.37952
SMILES: CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
Structure:
CAS RN: 478-73-9
CAS Name: (1S,3S,4S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (1S,3S,4S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (1S,3S,4S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (1S,3S,4S,5R)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C17H21NO4
MOLECULAR WEIGHT: 303.35294
SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
Structure:
CAS RN: 28366-80-5
CAS Name: hexadecanoic acid [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-(1-oxohexadecoxy)propyl] ester
OPENEYE Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate
IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SYSTEMATIC NAME: [(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
MOLECULAR FORMULA: C41H79O13P
MOLECULAR WEIGHT: 811.031921
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Structure:
CAS RN: 19716-66-6
CAS Name: 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
OPENEYE Name: 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
IUPAC Name: 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SYSTEMATIC NAME: 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
MOLECULAR FORMULA: C21H22NO4+
MOLECULAR WEIGHT: 352.40368
SMILES: COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC
Structure:
CAS RN: 286000-57-5
CAS Name: 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
OPENEYE Name: 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
IUPAC Name: 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SYSTEMATIC NAME: 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
MOLECULAR FORMULA: C21H22NO4+
MOLECULAR WEIGHT: 352.40368
SMILES: COC1=C(C2=C(C=C1)C3=CC4=CC(=C(C=C4C=[N+]3CC2)OC)OC)OC
Structure:
CAS RN: 1693-66-9
CAS Name: 4-[(2S)-2-aminopropyl]phenol
OPENEYE Name: 4-[(2S)-2-aminopropyl]phenol
IUPAC Name: 4-[(2S)-2-aminopropyl]phenol
SYSTEMATIC NAME: 4-[(2S)-2-azanylpropyl]phenol
MOLECULAR FORMULA: C9H13NO
MOLECULAR WEIGHT: 151.20562
SMILES: C[C@@H](CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 137760-83-9
CAS Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanyl]oxy]-1,3-dihydroxypropyl]-2,4-dihydroxy-2-oxanecarboxylic acid
OPENEYE Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-1,3-dihydroxy-propyl]-2,4-dihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SYSTEMATIC NAME: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-1,3-bis(oxidanyl)propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid
MOLECULAR FORMULA: C22H36N2O17
MOLECULAR WEIGHT: 600.52444
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
Structure:
CAS RN: 92448-22-1
CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]hexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxyp
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-3,4-dihydroxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropy
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,6-bis(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2
MOLECULAR FORMULA: C31H52N2O23
MOLECULAR WEIGHT: 820.74418
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
Structure:
CAS RN: 133155-91-6
CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-tris(oxidanyl)-1-oxidanylidene-hexan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
MOLECULAR FORMULA: C25H42N2O19
MOLECULAR WEIGHT: 674.60298
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O)CO)O)O
Structure:
CAS RN: 98603-84-0
CAS Name: (2S,4S,5R,6R)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]hexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxyp
OPENEYE Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-butoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(
IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropy
SYSTEMATIC NAME: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,2-bis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2
MOLECULAR FORMULA: C31H52N2O23
MOLECULAR WEIGHT: 820.74418
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
Structure:
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