CAS RN: 102973-70-6
CAS Name: arsenic(3+); 1-cyclohexa-2,5-dienimine; 2,3-dimethylbutane-2,3-diolate
OPENEYE Name: arsenic(3+); cyclohexa-2,5-dien-1-imine; 2,3-dimethylbutane-2,3-diolate
IUPAC Name: arsenic(3+); cyclohexa-2,5-dien-1-imine; 2,3-dimethylbutane-2,3-diolate
SYSTEMATIC NAME: arsenic(3+); cyclohexa-2,5-dien-1-imine; 2,3-dimethylbutane-2,3-diolate
MOLECULAR FORMULA: C18H30AsNO4
MOLECULAR WEIGHT: 399.3567
SMILES: CC(C)(C(C)(C)[O-])[O-].CC(C)(C(C)(C)[O-])[O-].C1=CC(=N)C=C[CH+]1.[As+3]
Structure:
CAS RN: 102770-00-3
CAS Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-methoxy-2-oxolanyl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S)-2-oxo-3-azepanyl]-3,4-dihydro-2H-pyran-6-carboxamide
OPENEYE Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
IUPAC Name: (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
SYSTEMATIC NAME: (2S,3S,4S)-2-[(1R)-2-azanyl-1-[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-N-[(3S)-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
MOLECULAR FORMULA: C23H31N5O12
MOLECULAR WEIGHT: 569.51854
SMILES: CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)N[C@H]3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)O
Structure:
CAS RN: 102582-51-4
CAS Name: (2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-2-(phenylthio)acetic acid
OPENEYE Name: (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-phenylsulfanyl-acetic acid
IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylsulfanylacetic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-2-phenylsulfanyl-ethanoic acid
MOLECULAR FORMULA: C17H18N2O3S
MOLECULAR WEIGHT: 330.40142
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](C(=O)O)SC2=CC=CC=C2)N
Structure:
CAS RN: 102565-09-3
CAS Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-thiophen-2-ylethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
OPENEYE Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-(2-thienyl)vinyl]amino]methylene]-5-(trifluoromethyl)benzothiophen-3-one
IUPAC Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-thiophen-2-ylethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
SYSTEMATIC NAME: (2E)-2-[oxidanyl-[[(E)-2-phenyl-2-thiophen-2-yl-ethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
MOLECULAR FORMULA: C22H14F3NO2S2
MOLECULAR WEIGHT: 445.47727
SMILES: C1=CC=C(C=C1)/C(=C\N/C(=C\2/C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F)/O)/C4=CC=CS4
Structure:
CAS RN: 107008-29-7
CAS Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-thiophen-2-ylethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
OPENEYE Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-(2-thienyl)vinyl]amino]methylene]-5-(trifluoromethyl)benzothiophen-3-one
IUPAC Name: (2E)-2-[hydroxy-[[(E)-2-phenyl-2-thiophen-2-ylethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
SYSTEMATIC NAME: (2E)-2-[oxidanyl-[[(E)-2-phenyl-2-thiophen-2-yl-ethenyl]amino]methylidene]-5-(trifluoromethyl)-1-benzothiophen-3-one
MOLECULAR FORMULA: C22H14F3NO2S2
MOLECULAR WEIGHT: 445.47727
SMILES: C1=CC=C(C=C1)/C(=C\N/C(=C\2/C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F)/O)/C4=CC=CS4
Structure:
CAS RN: 102255-04-9
CAS Name: acetic acid [(2S,3R,4S,5R)-3-acetyloxy-2-(acetyloxythio)-5-(2-methylpropyl)-4-oxanyl] ester
OPENEYE Name: [(2S,3R,4S,5R)-3-acetoxy-2-acetoxysulfanyl-5-isobutyl-tetrahydropyran-4-yl] acetate
IUPAC Name: [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] acetate
SYSTEMATIC NAME: [(2S,3R,4S,5R)-3-acetyloxy-2-acetyloxysulfanyl-5-(2-methylpropyl)oxan-4-yl] ethanoate
MOLECULAR FORMULA: C15H24O7S
MOLECULAR WEIGHT: 348.41186
SMILES: CC(C)C[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)SOC(=O)C
Structure:
CAS RN: 101994-23-4
CAS Name: 7-hydroxy-4,8-dimethyl-2-oxo-1-benzopyran-6-carbonitrile
OPENEYE Name: 7-hydroxy-4,8-dimethyl-2-oxo-chromene-6-carbonitrile
IUPAC Name: 7-hydroxy-4,8-dimethyl-2-oxochromene-6-carbonitrile
SYSTEMATIC NAME: 4,8-dimethyl-7-oxidanyl-2-oxidanylidene-chromene-6-carbonitrile
MOLECULAR FORMULA: C12H9NO3
MOLECULAR WEIGHT: 215.20476
SMILES: CC1=CC(=O)OC2=C1C=C(C(=C2C)O)C#N
Structure:
CAS RN: 101694-19-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C39H36O14
MOLECULAR WEIGHT: 728.69474
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@@H]3[C@H]([C@H](OC2OC4=CC=CC5=C4C6=C7C8=C(C=CC(=C8C(=O)O6)C)OC(=O)C7=C5O)C)O[C@H](O3)C9=CC=CC=C9)O)OC)O
Structure:
CAS RN: 153150-84-6
CAS Name: (5Z)-3-amino-5-[(2Z)-1-cyano-2-(3-indolylidene)ethylidene]-1,2-dihydropyrazole-4-carbonitrile
OPENEYE Name: (5Z)-3-amino-5-[(2Z)-1-cyano-2-indol-3-ylidene-ethylidene]-1,2-dihydropyrazole-4-carbonitrile
IUPAC Name: (5Z)-3-amino-5-[(2Z)-1-cyano-2-indol-3-ylideneethylidene]-1,2-dihydropyrazole-4-carbonitrile
SYSTEMATIC NAME: (5Z)-3-azanyl-5-[(2Z)-1-cyano-2-indol-3-ylidene-ethylidene]-1,2-dihydropyrazole-4-carbonitrile
MOLECULAR FORMULA: C15H10N6
MOLECULAR WEIGHT: 274.2801
SMILES: C1=CC=C2C(=C1)/C(=C/C(=C/3\C(=C(NN3)N)C#N)/C#N)/C=N2
Structure:
CAS RN: 151900-35-5
CAS Name: 7-hydroxy-1,4,6,7-tetrahydroimidazo[1,2-a]purin-9-one
OPENEYE Name: 7-hydroxy-1,4,6,7-tetrahydroimidazo[1,2-a]purin-9-one
IUPAC Name: 7-hydroxy-1,4,6,7-tetrahydroimidazo[1,2-a]purin-9-one
SYSTEMATIC NAME: 7-oxidanyl-1,4,6,7-tetrahydroimidazo[1,2-a]purin-9-one
MOLECULAR FORMULA: C7H7N5O2
MOLECULAR WEIGHT: 193.16278
SMILES: C1C(N2C(=O)C3=C(NC2=N1)N=CN3)O
Structure:
CAS RN: 101330-77-2
CAS Name: 3-[[(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-1-benzopyran-4-one
OPENEYE Name: 3-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
IUPAC Name: 3-[(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SYSTEMATIC NAME: 2-[3,4-bis(oxidanyl)phenyl]-7-methoxy-3-[(2S,3S,4S,5R,6R)-6-methoxy-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one
MOLECULAR FORMULA: C28H32O16
MOLECULAR WEIGHT: 624.54408
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O
Structure:
CAS RN: 151272-90-1
CAS Name: 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
OPENEYE Name: 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitro-2-pyridyl)-1H-indol-5-amine
IUPAC Name: 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
SYSTEMATIC NAME: 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
MOLECULAR FORMULA: C19H21N5O2
MOLECULAR WEIGHT: 351.40234
SMILES: CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]
Structure:
CAS RN: 151271-53-3
CAS Name: 2-[(2E)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid methyl ester
OPENEYE Name: methyl 2-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
IUPAC Name: methyl 2-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-3H-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SYSTEMATIC NAME: methyl 2-[(2E)-2-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-3H-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
MOLECULAR FORMULA: C22H14N2O5
MOLECULAR WEIGHT: 386.35696
SMILES: COC(=O)C1=C2C(=CC=C1)OC(=N2)C3=C4C(=CC=C3)O/C(=C/5\C=CC=CC5=O)/N4
Structure:
CAS RN: 101023-71-6
CAS Name: 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b][1]benzopyran-1-carboxylic acid methyl ester
OPENEYE Name: methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
IUPAC Name: methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
SYSTEMATIC NAME: methyl 5-bromanyl-8-methyl-10-oxidanyl-3,11-bis(oxidanylidene)-1H-oxepino[4,3-b]chromene-1-carboxylate
MOLECULAR FORMULA: C16H11BrO7
MOLECULAR WEIGHT: 395.15834
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=CC(=O)OC3C(=O)OC)Br
Structure:
CAS RN: 150380-34-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H25NO4
MOLECULAR WEIGHT: 403.4703
SMILES: CN1CCC23[C@@H]4C(=O)C5(CC6=CC=CC=C6C5)C[C@]2([C@@H]1CC7=C3C(=C(C=C7)O)O4)O
Structure:
CAS RN: 149312-52-7
CAS Name: N-[(1R)-1-phenylethyl]carbamic acid (1,3,3-trimethyl-2H-indol-5-yl) ester
OPENEYE Name: (1,3,3-trimethylindolin-5-yl) N-[(1R)-1-phenylethyl]carbamate
IUPAC Name: (1,3,3-trimethyl-2H-indol-5-yl) N-[(1R)-1-phenylethyl]carbamate
SYSTEMATIC NAME: (1,3,3-trimethyl-2H-indol-5-yl) N-[(1R)-1-phenylethyl]carbamate
MOLECULAR FORMULA: C20H24N2O2
MOLECULAR WEIGHT: 324.41676
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)OC2=CC3=C(C=C2)N(CC3(C)C)C
Structure:
CAS RN: 79173-80-1
CAS Name: (2Z)-2-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-4-thiazolidinecarboxylic acid
OPENEYE Name: (2Z)-2-(3-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)thiazolidine-4-carboxylic acid
IUPAC Name: (2Z)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid
SYSTEMATIC NAME: (2Z)-2-(3-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid
MOLECULAR FORMULA: C11H11NO3S
MOLECULAR WEIGHT: 237.27494
SMILES: CC1=C/C(=C/2\NC(CS2)C(=O)O)/C(=O)C=C1
Structure:
CAS RN: 100363-94-8
CAS Name: 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxy-1-benzopyran-4-one
OPENEYE Name: 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,8-trimethoxy-chromen-4-one
IUPAC Name: 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one
SYSTEMATIC NAME: 2-(4,5-dimethoxy-2-oxidanyl-phenyl)-3,6,8-trimethoxy-5,7-bis(oxidanyl)chromen-4-one
MOLECULAR FORMULA: C20H20O10
MOLECULAR WEIGHT: 420.3668
SMILES: COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)OC)O)OC
Structure:
CAS RN: 100242-24-8
CAS Name: 7-hydroxy-3-(4-hydroxyphenyl)-4-phenyl-1-benzopyran-2-one
OPENEYE Name: 7-hydroxy-3-(4-hydroxyphenyl)-4-phenyl-chromen-2-one
IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-4-phenylchromen-2-one
SYSTEMATIC NAME: 3-(4-hydroxyphenyl)-7-oxidanyl-4-phenyl-chromen-2-one
MOLECULAR FORMULA: C21H14O4
MOLECULAR WEIGHT: 330.33346
SMILES: C1=CC=C(C=C1)C2=C(C(=O)OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O
Structure:
CAS RN: 100216-57-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C47H61N4O14P
MOLECULAR WEIGHT: 936.979401
SMILES: CC(=O)NC1=CC=C(C=C1)O.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.C(CC(=O)O)C(=O)O.OP(=O)(O)O
Structure:
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