CAS RN: 63436-29-3
CAS Name: [(2R)-2-[(1R)-1-(2,4-dioxo-1-pyrimidinyl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
OPENEYE Name: [(2R)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxo-ethoxy]-3-oxo-propyl] dihydrogen phosphate
IUPAC Name: [(2R)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R)-2-[(1R)-1-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-oxidanylidene-ethoxy]-3-oxidanylidene-propyl] dihydrogen phosphate
MOLECULAR FORMULA: C9H11N2O9P
MOLECULAR WEIGHT: 322.165401
SMILES: C1=CN(C(=O)NC1=O)[C@@H](C=O)O[C@H](COP(=O)(O)O)C=O
Structure:
CAS RN: 62939-04-2
CAS Name: 3-[[[4-(4-nitroanilino)anilino]-sulfanylidenemethyl]thio]propanoic acid
OPENEYE Name: 3-[[4-(4-nitroanilino)phenyl]carbamothioylsulfanyl]propanoic acid
IUPAC Name: 3-[[4-(4-nitroanilino)phenyl]carbamothioylsulfanyl]propanoic acid
SYSTEMATIC NAME: 3-[[4-[(4-nitrophenyl)amino]phenyl]carbamothioylsulfanyl]propanoic acid
MOLECULAR FORMULA: C16H15N3O4S2
MOLECULAR WEIGHT: 377.438
SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])NC(=S)SCCC(=O)O
Structure:
CAS RN: 62008-19-9
CAS Name: 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one
OPENEYE Name: 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxy-chromen-4-one
IUPAC Name: 2-(3,5-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one
SYSTEMATIC NAME: 2-(3,5-dimethoxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one
MOLECULAR FORMULA: C17H14O7
MOLECULAR WEIGHT: 330.28886
SMILES: COC1=CC(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC
Structure:
CAS RN: 57355-35-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H27NO5
MOLECULAR WEIGHT: 373.44278
SMILES: COC1=C(C=C2C[C@@H]3[C@@]4(CC[C@H]([C@H]5[C@@]4(C2=C1O5)CCN3CC6CC6)O)O)O
Structure:
CAS RN: 14914-76-2
CAS Name: cesium-131
OPENEYE Name: cesium-131
IUPAC Name: cesium-131
SYSTEMATIC NAME: cesium-131
MOLECULAR FORMULA: Cs
MOLECULAR WEIGHT: 130.90546
SMILES: [131Cs]
Structure:
CAS RN: 55489-32-2
CAS Name: (6Z)-6-(3H-1,3-benzothiazol-2-ylidene)-3-(diethylamino)-1-cyclohexa-2,4-dienone
OPENEYE Name: (6Z)-6-(3H-1,3-benzothiazol-2-ylidene)-3-(diethylamino)cyclohexa-2,4-dien-1-one
IUPAC Name: (6Z)-6-(3H-1,3-benzothiazol-2-ylidene)-3-(diethylamino)cyclohexa-2,4-dien-1-one
SYSTEMATIC NAME: (6Z)-6-(3H-1,3-benzothiazol-2-ylidene)-3-(diethylamino)cyclohexa-2,4-dien-1-one
MOLECULAR FORMULA: C17H18N2OS
MOLECULAR WEIGHT: 298.40262
SMILES: CCN(CC)C1=CC(=O)/C(=C\2/NC3=CC=CC=C3S2)/C=C1
Structure:
CAS RN: 53154-12-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H23NO3
MOLECULAR WEIGHT: 313.39082
SMILES: C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@@H](CC4)O
Structure:
CAS RN: 39312-85-1
CAS Name: (2Z,4S,4aS,5aS,6R,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
OPENEYE Name: (2Z,4S,4aS,5aS,6R,12aS)-2-[amino(hydroxy)methylene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
IUPAC Name: (2Z,4S,4aS,5aS,6R,12aS)-2-[amino(hydroxy)methylidene]-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SYSTEMATIC NAME: (2Z,4S,4aS,5aS,6R,12aS)-2-[azanyl(oxidanyl)methylidene]-7-chloranyl-4-(dimethylamino)-6-methyl-6,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione; 4-azanyl-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
MOLECULAR FORMULA: C34H37ClN6O10S
MOLECULAR WEIGHT: 757.20978
SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.C[C@]1([C@H]2C[C@H]3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O
Structure:
CAS RN: 38628-24-9
CAS Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] hydrogen phosphate chloride
OPENEYE Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate chloride
IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate chloride
SYSTEMATIC NAME: [[(2S,3R,4R)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate chloride
MOLECULAR FORMULA: C29H34ClN9O15P2
MOLECULAR WEIGHT: 846.032082
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C[N+]7=C6NC=C7)O)O)O)O)O.[Cl-]
Structure:
CAS RN: 34562-58-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H22O
MOLECULAR WEIGHT: 218.33458
SMILES: C[C@@]12CCC3C(C3(C)C)C14[C@H]2C[C@@H](C4=C)O
Structure:
CAS RN: 23599-55-5
CAS Name: 3-[(5Z,9Z,14Z)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
OPENEYE Name: 3-[(5Z,9Z,14Z)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
IUPAC Name: 3-[(5Z,9Z,14Z)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
SYSTEMATIC NAME: 3-[(5Z,9Z,14Z)-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
MOLECULAR FORMULA: C45H60N4O14
MOLECULAR WEIGHT: 880.9763
SMILES: C/C/1=C/2\C(C(C(=N2)/C=C\3/C(C(/C(=C(/C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)\C)/N3)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O
Structure:
CAS RN: 23251-54-9
CAS Name: 1,3-dihydroxy-4,7-dimethoxy-9-xanthenone
OPENEYE Name: 1,3-dihydroxy-4,7-dimethoxy-xanthen-9-one
IUPAC Name: 1,3-dihydroxy-4,7-dimethoxyxanthen-9-one
SYSTEMATIC NAME: 4,7-dimethoxy-1,3-bis(oxidanyl)xanthen-9-one
MOLECULAR FORMULA: C15H12O6
MOLECULAR WEIGHT: 288.25218
SMILES: COC1=CC2=C(C=C1)OC3=C(C2=O)C(=CC(=C3OC)O)O
Structure:
CAS RN: 20410-95-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H23NO4
MOLECULAR WEIGHT: 329.39022
SMILES: C=CCN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O
Structure:
CAS RN: 13830-59-6
CAS Name: (2R)-2-[(2S,3R,4R,5R)-2-amino-1,4,5,6-tetrahydroxyhexan-3-yl]oxypropanoic acid
OPENEYE Name: (2R)-2-[(1R,2R,3R)-1-[(1S)-1-amino-2-hydroxy-ethyl]-2,3,4-trihydroxy-butoxy]propanoic acid
IUPAC Name: (2R)-2-[(2S,3R,4R,5R)-2-amino-1,4,5,6-tetrahydroxyhexan-3-yl]oxypropanoic acid
SYSTEMATIC NAME: (2R)-2-[(2S,3R,4R,5R)-2-azanyl-1,4,5,6-tetrakis(oxidanyl)hexan-3-yl]oxypropanoic acid
MOLECULAR FORMULA: C9H19NO7
MOLECULAR WEIGHT: 253.24966
SMILES: C[C@H](C(=O)O)O[C@H]([C@H](CO)N)[C@@H]([C@@H](CO)O)O
Structure:
CAS RN: 13019-53-9
CAS Name: 2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one
OPENEYE Name: 2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one
IUPAC Name: 2-amino-7-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one
SYSTEMATIC NAME: 2-azanyl-7-[(1S,2R)-1,2-bis(oxidanyl)propyl]-1H-pteridin-4-one
MOLECULAR FORMULA: C9H11N5O3
MOLECULAR WEIGHT: 237.21534
SMILES: C[C@H]([C@H](C1=CN=C2C(=N1)NC(=NC2=O)N)O)O
Structure:
CAS RN: 3117-63-3
CAS Name: (6E)-6-(anilinomethylidene)-2-methoxy-1-cyclohexa-2,4-dienone
OPENEYE Name: (6E)-6-(anilinomethylene)-2-methoxy-cyclohexa-2,4-dien-1-one
IUPAC Name: (6E)-6-(anilinomethylidene)-2-methoxycyclohexa-2,4-dien-1-one
SYSTEMATIC NAME: (6E)-2-methoxy-6-(phenylazanylmethylidene)cyclohexa-2,4-dien-1-one
MOLECULAR FORMULA: C14H13NO2
MOLECULAR WEIGHT: 227.25852
SMILES: COC1=CC=C/C(=C\NC2=CC=CC=C2)/C1=O
Structure:
CAS RN: 2435-59-8
CAS Name: (5E)-3-amino-5-(5-amino-2,6-dioxo-3-pyridinylidene)pyridine-2,6-dione
OPENEYE Name: (5E)-3-amino-5-(5-amino-2,6-dioxo-3-pyridylidene)pyridine-2,6-dione
IUPAC Name: (5E)-3-amino-5-(5-amino-2,6-dioxopyridin-3-ylidene)pyridine-2,6-dione
SYSTEMATIC NAME: (5E)-3-azanyl-5-[5-azanyl-2,6-bis(oxidanylidene)pyridin-3-ylidene]pyridine-2,6-dione
MOLECULAR FORMULA: C10H8N4O4
MOLECULAR WEIGHT: 248.19492
SMILES: C\1=C(C(=O)NC(=O)/C1=C/2\C=C(C(=O)NC2=O)N)N
Structure:
CAS RN: 607-05-6
CAS Name: [(Z)-(1-ethyl-2-oxo-3-indolylidene)amino]thiourea
OPENEYE Name: [(Z)-(1-ethyl-2-oxo-indolin-3-ylidene)amino]thiourea
IUPAC Name: [(Z)-(1-ethyl-2-oxoindol-3-ylidene)amino]thiourea
SYSTEMATIC NAME: 1-[(Z)-(1-ethyl-2-oxidanylidene-indol-3-ylidene)amino]thiourea
MOLECULAR FORMULA: C11H12N4OS
MOLECULAR WEIGHT: 248.30418
SMILES: CCN1C2=CC=CC=C2/C(=N/NC(=S)N)/C1=O
Structure:
CAS RN: 38320-48-8
CAS Name: (2S)-N-[(2S)-2-acetamido-1-oxopropyl]-2-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]propanamide
OPENEYE Name: (2S)-N-[(2S)-2-acetamidopropanoyl]-2-[[(1S)-3-chloro-1-methyl-2-oxo-propyl]amino]propanamide
IUPAC Name: (2S)-N-[(2S)-2-acetamidopropanoyl]-2-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]propanamide
SYSTEMATIC NAME: (2S)-N-[(2S)-2-acetamidopropanoyl]-2-[[(2S)-4-chloranyl-3-oxidanylidene-butan-2-yl]amino]propanamide
MOLECULAR FORMULA: C12H20ClN3O4
MOLECULAR WEIGHT: 305.7579
SMILES: C[C@@H](C(=O)CCl)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)C
Structure:
CAS RN: 38118-67-1
CAS Name: (Z)-1-amino-2-diazonioethenolate
OPENEYE Name: (Z)-1-amino-2-diazonio-ethenolate
IUPAC Name: (Z)-1-amino-2-diazonioethenolate
SYSTEMATIC NAME: (Z)-1-azanyl-2-diazonio-ethenolate
MOLECULAR FORMULA: C2H3N3O
MOLECULAR WEIGHT: 85.06472
SMILES: C(=C(/N)\[O-])\[N+]#N
Structure:
CAS RN: 36057-92-8
CAS Name: 2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
OPENEYE Name: 2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SYSTEMATIC NAME: 2-[3,4-bis(oxidanyl)phenyl]-5-ethoxy-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-4-one
MOLECULAR FORMULA: C29H34O16
MOLECULAR WEIGHT: 638.57066
SMILES: CCOC1=C2C(=CC(=C1)O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
Structure:
CAS RN: 33904-28-8
CAS Name: (E)-2-diazonio-3-[[9-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-6-purinyl]amino]-1-ethoxy-3-oxo-1-propen-1-olate
OPENEYE Name: (E)-2-diazonio-3-[[9-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]amino]-1-ethoxy-3-oxo-prop-1-en-1-olate
IUPAC Name: (E)-2-diazonio-3-[[9-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]amino]-1-ethoxy-3-oxoprop-1-en-1-olate
SYSTEMATIC NAME: (E)-3-[[9-[(6R,7R)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]amino]-2-diazonio-1-ethoxy-3-oxidanylidene-prop-1-en-1-olate
MOLECULAR FORMULA: C15H16N7O9P
MOLECULAR WEIGHT: 469.302801
SMILES: CCO/C(=C(\C(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H](C4C(O3)COP(=O)(O4)O)O)/[N+]#N)/[O-]
Structure:
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