CAS RN: 96036-10-1
CAS Name: (5R,6S)-3-[[(3S,5S)-5-[dimethylamino(oxo)methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OPENEYE Name: (5R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
IUPAC Name: (5R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SYSTEMATIC NAME: (5R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
MOLECULAR FORMULA: C15H21N3O5S2
MOLECULAR WEIGHT: 387.47434
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)O
Structure:
CAS RN: 95828-47-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H22O12
MOLECULAR WEIGHT: 598.50988
SMILES: CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)C8C(CC(=O)O8)OC7C
Structure:
CAS RN: 88899-62-1
CAS Name: (1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione
OPENEYE Name: (1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione
IUPAC Name: (1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione
SYSTEMATIC NAME: (1S,12aR,12bS)-1,4,9,12a-tetrakis(oxidanyl)-2,12b-dihydro-1H-perylene-3,10-dione
MOLECULAR FORMULA: C20H14O6
MOLECULAR WEIGHT: 350.32156
SMILES: C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O
Structure:
CAS RN: 7254-33-3
CAS Name: (2R,4aS,6aR,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-carboxylic acid; 2-aminoacetic acid; (2R)-2-amino-3-mercaptopropanoic acid
OPENEYE Name: (2R,4aS,6aR,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-carboxylic acid; 2-aminoacetic acid; (2R)-2-amino-3-sulfanyl-propanoic acid
IUPAC Name: (2R,4aS,6aR,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-carboxylic acid; 2-aminoacetic acid; (2R)-2-amino-3-sulfanylpropanoic acid
SYSTEMATIC NAME: (2R,4aS,6aR,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-picene-2-carboxylic acid; 2-azanylethanoic acid; (2R)-2-azanyl-3-sulfanyl-propanoic acid
MOLECULAR FORMULA: C35H58N2O8S
MOLECULAR WEIGHT: 666.90862
SMILES: C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O.C([C@@H](C(=O)O)N)S.C(C(=O)O)N
Structure:
CAS RN: 94730-44-6
CAS Name: (9S)-7-[[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C29H33NO11
MOLECULAR WEIGHT: 571.57242
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N(C)C)O
Structure:
CAS RN: 70222-95-6
CAS Name: (9S)-7-[[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C29H33NO11
MOLECULAR WEIGHT: 571.57242
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N(C)C)O
Structure:
CAS RN: 83310-79-6
CAS Name: (9S)-7-[[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: (9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C29H33NO11
MOLECULAR WEIGHT: 571.57242
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N(C)C)O
Structure:
CAS RN: 70189-62-7
CAS Name: 1-butan-2-yl-3-(2-chloroethyl)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]-3-nitrosourea
OPENEYE Name: 1-(2-chloroethyl)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-1-nitroso-3-sec-butyl-urea
IUPAC Name: 1-butan-2-yl-3-(2-chloroethyl)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-nitrosourea
SYSTEMATIC NAME: 1-butan-2-yl-3-(2-chloroethyl)-1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-3-nitroso-urea
MOLECULAR FORMULA: C19H34ClN3O12
MOLECULAR WEIGHT: 531.93916
SMILES: CCC(C)N([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N(CCCl)N=O
Structure:
CAS RN: 70173-20-5
CAS Name: 9-methoxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
OPENEYE Name: 9-methoxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
IUPAC Name: 9-methoxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
SYSTEMATIC NAME: 9-methoxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
MOLECULAR FORMULA: C19H19N2O+
MOLECULAR WEIGHT: 291.36696
SMILES: CC1=C2C(=C(C3=C1C=C[N+](=C3)C)C)C4=C(N2)C=CC(=C4)OC
Structure:
CAS RN: 70015-86-0
CAS Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxido-3-pyridin-1-iumyl)methyl]urea
OPENEYE Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
IUPAC Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
SYSTEMATIC NAME: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidanidylpyridin-1-ium-3-yl)methyl]urea
MOLECULAR FORMULA: C9H11ClN4O3
MOLECULAR WEIGHT: 258.66164
SMILES: C1=CC(=C[N+](=C1)[O-])CNC(=O)N(CCCl)N=O
Structure:
CAS RN: 724-96-9
CAS Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxido-3-pyridin-1-iumyl)methyl]urea
OPENEYE Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
IUPAC Name: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidopyridin-1-ium-3-yl)methyl]urea
SYSTEMATIC NAME: 1-(2-chloroethyl)-1-nitroso-3-[(1-oxidanidylpyridin-1-ium-3-yl)methyl]urea
MOLECULAR FORMULA: C9H11ClN4O3
MOLECULAR WEIGHT: 258.66164
SMILES: C1=CC(=C[N+](=C1)[O-])CNC(=O)N(CCCl)N=O
Structure:
CAS RN: 133930-63-9
CAS Name: trimethoxy(dioxido)phosphorane
OPENEYE Name: trimethoxy(dioxido)-$l^{5}-phosphane
IUPAC Name: trimethoxy(dioxido)-$l^{5}-phosphane
SYSTEMATIC NAME: trimethoxy-bis(oxidanidyl)-$l^{5}-phosphane
MOLECULAR FORMULA: C3H9O5P-2
MOLECULAR WEIGHT: 156.074321
SMILES: COP([O-])([O-])(OC)OC
Structure:
CAS RN: 133921-60-5
CAS Name: 2-amino-3-(4-borono-2-fluoranylphenyl)propanoic acid
OPENEYE Name: 2-amino-3-(4-borono-2-fluoranyl-phenyl)propanoic acid
IUPAC Name: 2-amino-3-(4-borono-2-fluoranylphenyl)propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-[4-(dihydroxyboranyl)-2-fluoranyl-phenyl]propanoic acid
MOLECULAR FORMULA: C9H11BFNO4
MOLECULAR WEIGHT: 225.999878
SMILES: B(C1=CC(=C(C=C1)CC(C(=O)O)N)[18F])(O)O
Structure:
CAS RN: 133906-27-1
CAS Name: sulfuric acid [(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-(sulfooxymethyl)-3-oxanyl] ester
OPENEYE Name: [(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(sulfooxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
IUPAC Name: [(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
SYSTEMATIC NAME: [(2R,3S,4R,5R,6R)-5-azanyl-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
MOLECULAR FORMULA: C11H17N3O12S2
MOLECULAR WEIGHT: 447.39558
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)O)N
Structure:
CAS RN: 133906-26-0
CAS Name: 3-(4-azidophenyl)propanamide
OPENEYE Name: 3-(4-azidophenyl)propanamide
IUPAC Name: 3-(4-azidophenyl)propanamide
SYSTEMATIC NAME: 3-(4-azidophenyl)propanamide
MOLECULAR FORMULA: C9H10N4O
MOLECULAR WEIGHT: 190.2019
SMILES: C1=CC(=CC=C1CCC(=O)N)N=[N+]=[N-]
Structure:
CAS RN: 133883-03-1
CAS Name: 4-(2-furanyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
OPENEYE Name: 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
IUPAC Name: 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SYSTEMATIC NAME: 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
MOLECULAR FORMULA: C13H13NO5
MOLECULAR WEIGHT: 263.24602
SMILES: CC1=C(C(C(=C(N1)C)C(=O)O)C2=CC=CO2)C(=O)O
Structure:
CAS RN: 133872-49-8
CAS Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxybut-3-en-2-ylthio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[1-(hydroxymethyl)allylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxybut-3-en-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-(1-oxidanylbut-3-en-2-ylsulfanyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C14H23N3O7S
MOLECULAR WEIGHT: 377.41332
SMILES: C=CC(CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Structure:
CAS RN: 133872-48-7
CAS Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxybut-3-enylthio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(2-hydroxybut-3-enylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxybut-3-enylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-(2-oxidanylbut-3-enylsulfanyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
MOLECULAR FORMULA: C14H23N3O7S
MOLECULAR WEIGHT: 377.41332
SMILES: C=CC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
Structure:
CAS RN: 133849-96-4
CAS Name: 3-amino-4-fluoro-2-methoxy-N-[2-[(2-methylcyclopropyl)amino]ethyl]benzamide
OPENEYE Name: 3-amino-4-fluoro-2-methoxy-N-[2-[(2-methylcyclopropyl)amino]ethyl]benzamide
IUPAC Name: 3-amino-4-fluoro-2-methoxy-N-[2-[(2-methylcyclopropyl)amino]ethyl]benzamide
SYSTEMATIC NAME: 3-azanyl-4-fluoranyl-2-methoxy-N-[2-[(2-methylcyclopropyl)amino]ethyl]benzamide
MOLECULAR FORMULA: C14H20FN3O2
MOLECULAR WEIGHT: 281.325903
SMILES: CC1CC1NCCNC(=O)C2=C(C(=C(C=C2)F)N)OC
Structure:
CAS RN: 133849-95-3
CAS Name: 5-amino-N-[2-(diethylamino)ethyl]-3-fluoro-2-methoxybenzamide
OPENEYE Name: 5-amino-N-[2-(diethylamino)ethyl]-3-fluoro-2-methoxy-benzamide
IUPAC Name: 5-amino-N-[2-(diethylamino)ethyl]-3-fluoro-2-methoxybenzamide
SYSTEMATIC NAME: 5-azanyl-N-[2-(diethylamino)ethyl]-3-fluoranyl-2-methoxy-benzamide
MOLECULAR FORMULA: C14H22FN3O2
MOLECULAR WEIGHT: 283.341783
SMILES: CCN(CC)CCNC(=O)C1=CC(=CC(=C1OC)F)N
Structure:
CAS RN: 133849-94-2
CAS Name: 3-amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxybenzamide
OPENEYE Name: 3-amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxy-benzamide
IUPAC Name: 3-amino-N-[2-(diethylamino)ethyl]-5-fluoro-2-methoxybenzamide
SYSTEMATIC NAME: 3-azanyl-N-[2-(diethylamino)ethyl]-5-fluoranyl-2-methoxy-benzamide
MOLECULAR FORMULA: C14H22FN3O2
MOLECULAR WEIGHT: 283.341783
SMILES: CCN(CC)CCNC(=O)C1=CC(=CC(=C1OC)N)F
Structure:
CAS RN: 133812-85-8
CAS Name: (2S,4aS,10bS)-4-(2-hydroxyethyl)-2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol
OPENEYE Name: (2S,4aS,10bS)-4-(2-hydroxyethyl)-2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol
IUPAC Name: (2S,4aS,10bS)-4-(2-hydroxyethyl)-2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol
SYSTEMATIC NAME: (2S,4aS,10bS)-4-(2-hydroxyethyl)-2-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol
MOLECULAR FORMULA: C16H23NO2
MOLECULAR WEIGHT: 261.35932
SMILES: C[C@H]1C[C@@H]2[C@H](CCC3=C2C=CC=C3O)N(C1)CCO
Structure:
CAS RN: 133753-35-2
CAS Name: (1R,2R)-1-amino-2-(phosphonomethyl)-1-cyclopropanecarboxylic acid
OPENEYE Name: (1R,2R)-1-amino-2-(phosphonomethyl)cyclopropanecarboxylic acid
IUPAC Name: (1R,2R)-1-amino-2-(phosphonomethyl)cyclopropane-1-carboxylic acid
SYSTEMATIC NAME: (1R,2R)-1-azanyl-2-(phosphonomethyl)cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C5H10NO5P
MOLECULAR WEIGHT: 195.110361
SMILES: C1[C@H]([C@]1(C(=O)O)N)CP(=O)(O)O
Structure:
CAS RN: 133683-50-8
CAS Name: benzoic acid [(4R)-4-hydroxy-6-oxo-1-cyclohexenyl] ester
OPENEYE Name: [(4R)-4-hydroxy-6-oxo-cyclohexen-1-yl] benzoate
IUPAC Name: [(4R)-4-hydroxy-6-oxocyclohexen-1-yl] benzoate
SYSTEMATIC NAME: [(4R)-4-oxidanyl-6-oxidanylidene-cyclohexen-1-yl] benzoate
MOLECULAR FORMULA: C13H12O4
MOLECULAR WEIGHT: 232.23198
SMILES: C1C=C(C(=O)C[C@@H]1O)OC(=O)C2=CC=CC=C2
Structure:
CAS RN: 133658-47-6
CAS Name: 4-(2-hydroxy-5,7-dimethyl-3-oxo-2-benzofuranyl)piperidine-2,6-dione
OPENEYE Name: 4-(2-hydroxy-5,7-dimethyl-3-oxo-benzofuran-2-yl)piperidine-2,6-dione
IUPAC Name: 4-(2-hydroxy-5,7-dimethyl-3-oxo-1-benzofuran-2-yl)piperidine-2,6-dione
SYSTEMATIC NAME: 4-(5,7-dimethyl-2-oxidanyl-3-oxidanylidene-1-benzofuran-2-yl)piperidine-2,6-dione
MOLECULAR FORMULA: C15H15NO5
MOLECULAR WEIGHT: 289.2833
SMILES: CC1=CC(=C2C(=C1)C(=O)C(O2)(C3CC(=O)NC(=O)C3)O)C
Structure:
CAS RN: 51888-09-6
CAS Name: 2-chloro-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine; methanesulfonic acid
OPENEYE Name: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; methanesulfonic acid
IUPAC Name: 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; methanesulfonic acid
SYSTEMATIC NAME: 2-chloranyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; methanesulfonic acid
MOLECULAR FORMULA: C22H32ClN3O6S3
MOLECULAR WEIGHT: 566.15398
SMILES: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CS(=O)(=O)O.CS(=O)(=O)O
Structure:
CAS RN: 71691-31-1
CAS Name: [4-[hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl]oxyphenyl]iminoazanide
OPENEYE Name: [4-[hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl]oxyphenyl]iminoazanide
IUPAC Name: [4-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyphenyl]iminoazanide
SYSTEMATIC NAME: [4-[oxidanyl-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyphenyl]iminoazanide
MOLECULAR FORMULA: C11H18N3O4P
MOLECULAR WEIGHT: 287.252081
SMILES: C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)N=[N-]
Structure:
CAS RN: 69672-40-8
CAS Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)-2-propanamine
OPENEYE Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)propan-2-amine
IUPAC Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)propan-2-amine
SYSTEMATIC NAME: (2S)-1-fluoranyl-3-(1H-imidazol-5-yl)propan-2-amine
MOLECULAR FORMULA: C6H10FN3
MOLECULAR WEIGHT: 143.162103
SMILES: C1=C(NC=N1)C[C@@H](CF)N
Structure:
CAS RN: 7155-28-4
CAS Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)-2-propanamine
OPENEYE Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)propan-2-amine
IUPAC Name: (2S)-1-fluoro-3-(1H-imidazol-5-yl)propan-2-amine
SYSTEMATIC NAME: (2S)-1-fluoranyl-3-(1H-imidazol-5-yl)propan-2-amine
MOLECULAR FORMULA: C6H10FN3
MOLECULAR WEIGHT: 143.162103
SMILES: C1=C(NC=N1)C[C@@H](CF)N
Structure:
CAS RN: 738-55-6
CAS Name: [(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: [(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-
IUPAC Name: [(2R,3S)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-[[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidan
MOLECULAR FORMULA: C29H38N10O17P2
MOLECULAR WEIGHT: 860.616342
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3CC(O[C@@H]3COP(=O)(O)OC4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)N6C=NC7=C6NC(=NC7=O)N)O
Structure:
CAS RN: 69658-91-9
CAS Name: N-methyl-N-(3-pyridinyl)nitrous amide
OPENEYE Name: N-methyl-N-(3-pyridyl)nitrous amide
IUPAC Name: N-methyl-N-pyridin-3-ylnitrous amide
SYSTEMATIC NAME: N-methyl-N-pyridin-3-yl-nitrous amide
MOLECULAR FORMULA: C6H7N3O
MOLECULAR WEIGHT: 137.13928
SMILES: CN(C1=CN=CC=C1)N=O
Structure:
CAS RN: 73670-26-5
CAS Name: N'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine
OPENEYE Name: N'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine
IUPAC Name: N'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine
SYSTEMATIC NAME: N'-[3-(4-azanylbutylamino)propyl]butane-1,4-diamine
MOLECULAR FORMULA: C11H28N4
MOLECULAR WEIGHT: 216.36682
SMILES: C(CCNCCCNCCCCN)CN
Structure:
CAS RN: 69467-91-0
CAS Name: 2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
OPENEYE Name: 2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
IUPAC Name: 2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
SYSTEMATIC NAME: 2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
MOLECULAR FORMULA: C18H17N2+
MOLECULAR WEIGHT: 261.34098
SMILES: CC1=C2C(=C(C3=C1C=C[N+](=C3)C)C)C4=CC=CC=C4N2
Structure:
CAS RN: 7149-67-9
CAS Name: 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoic acid [(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] ester
OPENEYE Name: [(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxo-butanoate
IUPAC Name: [(8S,9S,10R,11R,13S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
SYSTEMATIC NAME: [(8S,9S,10R,11R,13S,17S)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxidanylidene-butanoate
MOLECULAR FORMULA: C30H41N3O5
MOLECULAR WEIGHT: 523.66364
SMILES: CC(=O)[C@H]1CCC2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)NCCC5=CN=CN5)C
Structure:
CAS RN: 56687-60-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H30O3
MOLECULAR WEIGHT: 330.4611
SMILES: CCCCCC1=CC2=C(C3C(CCC4(C3O4)C)C(O2)(C)C)C(=C1)O
Structure:
CAS RN: 69306-89-4
CAS Name: 2-(3-ethylidene-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl)-3-hydroxypropanoic acid methyl ester
OPENEYE Name: methyl 2-(3-ethylidene-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl)-3-hydroxy-propanoate
IUPAC Name: methyl 2-(3-ethylidene-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl)-3-hydroxypropanoate
SYSTEMATIC NAME: methyl 2-(3-ethylidene-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl)-3-oxidanyl-propanoate
MOLECULAR FORMULA: C22H29N2O3+
MOLECULAR WEIGHT: 369.47726
SMILES: CC=C1C[N+]2(CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34)C
Structure:
CAS RN: 72962-65-3
CAS Name: (2R,3R,4S,5R)-2-[2-amino-7-(2-fluoroethyl)-6-oxo-3H-purin-9-ium-9-yl]-4-hydroxy-5-(hydroxymethyl)-3-oxolanolate
OPENEYE Name: (2R,3R,4S,5R)-2-[2-amino-7-(2-fluoroethyl)-6-oxo-3H-purin-9-ium-9-yl]-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-olate
IUPAC Name: (2R,3R,4S,5R)-2-[2-amino-7-(2-fluoroethyl)-6-oxo-3H-purin-9-ium-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-olate
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[2-azanyl-7-(2-fluoranylethyl)-6-oxidanylidene-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-olate
MOLECULAR FORMULA: C12H16FN5O5
MOLECULAR WEIGHT: 329.284343
SMILES: C1=[N+](C2=C(N1CCF)C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)[O-]
Structure:
CAS RN: 7145-38-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H12O9
MOLECULAR WEIGHT: 372.28248
SMILES: COC1=C(C(=C2C3=C1C(=O)OC4=C3C(=CC5=C4OCO5)C(=O)O2)OC)OC
Structure:
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