CAS RN: 6332-05-4
CAS Name: 2-[5-[(3,5-dichlorophenyl)-oxomethyl]-2-hydroxyphenyl]acetic acid
OPENEYE Name: 2-[5-(3,5-dichlorobenzoyl)-2-hydroxy-phenyl]acetic acid
IUPAC Name: 2-[5-(3,5-dichlorobenzoyl)-2-hydroxyphenyl]acetic acid
SYSTEMATIC NAME: 2-[5-[3,5-bis(chloranyl)phenyl]carbonyl-2-oxidanyl-phenyl]ethanoic acid
MOLECULAR FORMULA: C15H10Cl2O4
MOLECULAR WEIGHT: 325.1435
SMILES: C1=CC(=C(C=C1C(=O)C2=CC(=CC(=C2)Cl)Cl)CC(=O)O)O
Structure:
CAS RN: 6330-08-1
CAS Name: 1-(2-hydroxyethylamino)-3-(2-nitro-1-imidazolyl)-2-propanol
OPENEYE Name: 1-(2-hydroxyethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
IUPAC Name: 1-(2-hydroxyethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-(2-hydroxyethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
MOLECULAR FORMULA: C8H14N4O4
MOLECULAR WEIGHT: 230.22116
SMILES: C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCO)O
Structure:
CAS RN: 99451-79-3
CAS Name: 2-[[5-[5-[4-[1-(2-amino-5-formyl-7-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)ethylamino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
OPENEYE Name: 2-[[5-[5-[4-[1-(2-amino-5-formyl-7-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)ethylamino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid
IUPAC Name: 2-[[5-[5-[4-[1-(2-amino-5-formyl-7-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)ethylamino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
SYSTEMATIC NAME: 2-[[5-[5-[4-[1-(2-azanyl-5-methanoyl-7-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)ethylamino]phenyl]-2,3,4-tris(oxidanyl)pentoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxypentanedioic acid
MOLECULAR FORMULA: C31H45N6O17P
MOLECULAR WEIGHT: 804.692761
SMILES: CC1C(N(C2=C(N1)NC(=NC2=O)N)C=O)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O
Structure:
CAS RN: 99447-45-7
CAS Name: 2-(3,3-dimethyl-1-phenyl-1-isobenzofuranyl)acetic acid 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-5-thiazol-3-iumyl]ethyl ester
OPENEYE Name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-isobenzofuran-1-yl)acetate
IUPAC Name: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)acetate
SYSTEMATIC NAME: 2-[4-methyl-3-[(2-methyl-6-oxidanylidene-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)ethanoate
MOLECULAR FORMULA: C30H32N3O4S+
MOLECULAR WEIGHT: 530.65778
SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOC(=O)CC3(C4=CC=CC=C4C(O3)(C)C)C5=CC=CC=C5
Structure:
CAS RN: 6324-07-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H32N4O11
MOLECULAR WEIGHT: 588.56318
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C4C(N4)CC3(C2COC(=O)N)OC)NC5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O
Structure:
CAS RN: 6321-12-6
CAS Name: (7R,8R)-7,8-dihydrobenzo[a]pyrene-3,7,8-triol
OPENEYE Name: (7R,8R)-7,8-dihydrobenzo[a]pyrene-3,7,8-triol
IUPAC Name: (7R,8R)-7,8-dihydrobenzo[a]pyrene-3,7,8-triol
SYSTEMATIC NAME: (7R,8R)-7,8-dihydrobenzo[a]pyrene-3,7,8-triol
MOLECULAR FORMULA: C20H14O3
MOLECULAR WEIGHT: 302.32336
SMILES: C1=CC2=C(C=C3C=CC4=C(C=CC5=C4C3=C2C=C5)O)[C@H]([C@@H]1O)O
Structure:
CAS RN: 34140-52-8
CAS Name: N2-(4-butylphenyl)-7H-purine-2,6-diamine
OPENEYE Name: N2-(4-butylphenyl)-7H-purine-2,6-diamine
IUPAC Name: 2-N-(4-butylphenyl)-7H-purine-2,6-diamine
SYSTEMATIC NAME: N2-(4-butylphenyl)-7H-purine-2,6-diamine
MOLECULAR FORMULA: C15H18N6
MOLECULAR WEIGHT: 282.34362
SMILES: CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)NC=N3
Structure:
CAS RN: 148613-12-1
CAS Name: (2S)-2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
OPENEYE Name: (2S)-2-amino-3-(2-fluoro-5-hydroxy-phenyl)propanoic acid
IUPAC Name: (2S)-2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-(2-fluoranyl-5-oxidanyl-phenyl)propanoic acid
MOLECULAR FORMULA: C9H10FNO3
MOLECULAR WEIGHT: 199.179003
SMILES: C1=CC(=C(C=C1O)C[C@@H](C(=O)O)N)F
Structure:
CAS RN: 148562-02-1
CAS Name: N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-iodoacetamide
OPENEYE Name: 2-iodo-N-[4-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]phenyl]acetamide
IUPAC Name: N-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]-2-iodoacetamide
SYSTEMATIC NAME: N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-(trifluoromethyl)propan-2-yl]phenyl]-2-iodanyl-ethanamide
MOLECULAR FORMULA: C12H7F9INO
MOLECULAR WEIGHT: 479.080179
SMILES: C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)NC(=O)CI
Structure:
CAS RN: 148441-26-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H28N4O3
MOLECULAR WEIGHT: 468.54692
SMILES: C[C@@H]1C(=O)N2[C@@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15
Structure:
CAS RN: 148253-87-6
CAS Name: 2-(hydroxymethyl)-6-[[2,4,5-trihydroxy-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]cyclohexyl]methoxy]oxane-3,4,5-triol
OPENEYE Name: 2-(hydroxymethyl)-6-[[2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl]methoxy]tetrahydropyran-3,4,5-triol
IUPAC Name: 2-(hydroxymethyl)-6-[[2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]methoxy]oxane-3,4,5-triol
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-[[3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4,5-tris(oxidanyl)cyclohexyl]methoxy]oxane-3,4,5-triol
MOLECULAR FORMULA: C19H34O15
MOLECULAR WEIGHT: 502.46426
SMILES: C1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)O)COC3C(C(C(C(O3)CO)O)O)O
Structure:
CAS RN: 148152-77-6
CAS Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[[(1S,2R)-2-methyl-4-oxocyclopentyl]-oxomethyl]amino]-1-oxopropyl]-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,2R)-2-methyl-4-oxo-cyclopentanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
IUPAC Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,2R)-2-methyl-4-oxocyclopentanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,2R)-2-methyl-4-oxidanylidene-cyclopentyl]carbonylamino]propanoyl]pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C18H25N5O4
MOLECULAR WEIGHT: 375.4222
SMILES: C[C@@H]1CC(=O)C[C@@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
Structure:
CAS RN: 148112-84-9
CAS Name: (3R,5S,6R)-6-acetamido-5-hydroxy-3-piperidinecarboxylic acid
OPENEYE Name: (3R,5S,6R)-6-acetamido-5-hydroxy-piperidine-3-carboxylic acid
IUPAC Name: (3R,5S,6R)-6-acetamido-5-hydroxypiperidine-3-carboxylic acid
SYSTEMATIC NAME: (3R,5S,6R)-6-acetamido-5-oxidanyl-piperidine-3-carboxylic acid
MOLECULAR FORMULA: C8H14N2O4
MOLECULAR WEIGHT: 202.20776
SMILES: CC(=O)N[C@@H]1[C@H](C[C@H](CN1)C(=O)O)O
Structure:
CAS RN: 148077-19-4
CAS Name: [(2R,3R,5R,6S)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2,3,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
OPENEYE Name: [(2R,3R,5R,6S)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2,3,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
IUPAC Name: [(2R,3R,5R,6S)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2,3,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [(2R,3R,5R,6S)-4-[oxidanyl(phosphonooxy)phosphoryl]oxy-2,3,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C6H20O30P8
MOLECULAR WEIGHT: 819.995088
SMILES: [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Structure:
CAS RN: 148077-18-3
CAS Name: [(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
OPENEYE Name: [(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
IUPAC Name: [(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,5R,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C6H19O27P7
MOLECULAR WEIGHT: 740.015187
SMILES: [C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Structure:
CAS RN: 147921-90-2
CAS Name: [3-[4-[3-(hydroxymethyl)-2-oxiranyl]buta-1,3-diynyl]-2-oxiranyl]methanol
OPENEYE Name: [3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
IUPAC Name: [3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
SYSTEMATIC NAME: [3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
MOLECULAR FORMULA: C10H10O4
MOLECULAR WEIGHT: 194.184
SMILES: C(C1C(O1)C#CC#CC2C(O2)CO)O
Structure:
CAS RN: 147795-39-9
CAS Name: 3-oxo-N-[(3S)-2-oxo-3-oxolanyl]octanamide
OPENEYE Name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
IUPAC Name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
SYSTEMATIC NAME: 3-oxidanylidene-N-[(3S)-2-oxidanylideneoxolan-3-yl]octanamide
MOLECULAR FORMULA: C12H19NO4
MOLECULAR WEIGHT: 241.28356
SMILES: CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
Structure:
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