CAS RN: 94157-78-5
CAS Name: trisodium 1-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-4H-pyrazol-1-yl]-2-sulfonatoanilino]-9,10-dioxo-2-anthracenesulfonate
OPENEYE Name: trisodium 1-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-4H-pyrazol-1-yl]-2-sulfonato-anilino]-9,10-dioxo-anthracene-2-sulfonate
IUPAC Name: trisodium 1-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4H-pyrazol-1-yl]-2-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
SYSTEMATIC NAME: trisodium 1-azanyl-4-[[4-[3-methoxycarbonyl-5-oxidanylidene-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4H-pyrazol-1-yl]-2-sulfonato-phenyl]amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate
MOLECULAR FORMULA: C33H23N6Na3O17S4
MOLECULAR WEIGHT: 972.79503
SMILES: COC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)[O-])C3=CC(=C(C=C3)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Structure:
CAS RN: 90689-60-4
CAS Name: 4-(acetyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid
OPENEYE Name: 4-(acetoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
IUPAC Name: 4-(acetyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
SYSTEMATIC NAME: 4-(acetyloxymethyl)-10-methanoyl-1,7-dimethyl-3,9-bis(oxidanyl)-6-oxidanylidene-benzo[b][1,4]benzodioxepine-2-carboxylic acid
MOLECULAR FORMULA: C20H16O10
MOLECULAR WEIGHT: 416.33504
SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C)O)C(=O)O)C)C=O)O
Structure:
CAS RN: 87075-47-6
CAS Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R)-2-[(1R)-1-(3-carbamoyl-1-pyridin-1-iumyl)-2-oxoethoxy]-3-oxopropyl] phosphate
OPENEYE Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R)-2-[(1R)-1-(3-carbamoylpyridin-1-ium-1-yl)-2-oxo-ethoxy]-3-oxo-propyl] phosphate
IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R)-2-[(1R)-1-(3-carbamoylpyridin-1-ium-1-yl)-2-oxoethoxy]-3-oxopropyl] phosphate
SYSTEMATIC NAME: [(2R)-2-[(1R)-1-(3-aminocarbonylpyridin-1-ium-1-yl)-2-oxidanylidene-ethoxy]-3-oxidanylidene-propyl] [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate
MOLECULAR FORMULA: C21H26N7O17P3
MOLECULAR WEIGHT: 741.389123
SMILES: C1=CC(=C[N+](=C1)[C@@H](C=O)O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)OP(=O)(O)O)O)C=O)C(=O)N
Structure:
CAS RN: 86004-57-1
CAS Name: 6-hydroxy-1,2-benzoxazol-3-one
OPENEYE Name: 6-hydroxy-1,2-benzoxazol-3-one
IUPAC Name: 6-hydroxy-1,2-benzoxazol-3-one
SYSTEMATIC NAME: 6-oxidanyl-1,2-benzoxazol-3-one
MOLECULAR FORMULA: C7H5NO3
MOLECULAR WEIGHT: 151.1195
SMILES: C1=CC2=C(C=C1O)ONC2=O
Structure:
CAS RN: 85702-64-3
CAS Name: (2E)-5-bromo-7-chloro-2-(5,7-dibromo-3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
OPENEYE Name: (2E)-5-bromo-7-chloro-2-(5,7-dibromo-3-oxo-indolin-2-ylidene)indolin-3-one
IUPAC Name: (2E)-5-bromo-7-chloro-2-(5,7-dibromo-3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
SYSTEMATIC NAME: (2E)-2-[5,7-bis(bromanyl)-3-oxidanylidene-1H-indol-2-ylidene]-5-bromanyl-7-chloranyl-1H-indol-3-one
MOLECULAR FORMULA: C16H6Br3ClN2O2
MOLECULAR WEIGHT: 533.39604
SMILES: C1=C(C=C2C(=C1Cl)N/C(=C/3\C(=O)C4=CC(=CC(=C4N3)Br)Br)/C2=O)Br
Structure:
CAS RN: 85625-48-5
CAS Name: 6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: 6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: 6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: 6-[bis(2-chloroethyl)aminomethyl]-2-[3,4-bis(oxidanyl)phenyl]-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-5,7-bis(oxidanyl)chromen-4-one
MOLECULAR FORMULA: C32H39Cl2NO16
MOLECULAR WEIGHT: 764.55516
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=C(C(=C4C3=O)O)CN(CCCl)CCCl)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Structure:
CAS RN: 85536-92-1
CAS Name: trisodium 6-imino-4-oxo-5-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]hydrazo]-2-naphthalenesulfonate
OPENEYE Name: trisodium 6-imino-4-oxo-5-[2-[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]hydrazino]naphthalene-2-sulfonate
IUPAC Name: trisodium 6-imino-4-oxo-5-[2-[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2-sulfonate
SYSTEMATIC NAME: trisodium 6-azanylidene-4-oxidanylidene-5-[2-[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2-sulfonate
MOLECULAR FORMULA: C18H14N3Na3O13S4
MOLECULAR WEIGHT: 677.54537
SMILES: C1=CC(=N)C(=C2C1=CC(=CC2=O)S(=O)(=O)[O-])NNC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Structure:
CAS RN: 82824-00-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C34H38N4O6
MOLECULAR WEIGHT: 598.68872
SMILES: CN1CCC23C4/C(=N/N=C\5/CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7C)O)/CCC2(C1CC1=C3C(=C(C=C1)O)O4)O
Structure:
CAS RN: 68586-02-7
CAS Name: ethanolate; (Z)-4-oxo-2-penten-2-olate; 2-propanolate; titanium(4+)
OPENEYE Name: ethanolate; (Z)-4-oxopent-2-en-2-olate; propan-2-olate; titanium(4+)
IUPAC Name: ethanolate; (Z)-4-oxopent-2-en-2-olate; propan-2-olate; titanium(4+)
SYSTEMATIC NAME: ethanolate; (Z)-4-oxidanylidenepent-2-en-2-olate; propan-2-olate; titanium(4+)
MOLECULAR FORMULA: C15H26O6Ti
MOLECULAR WEIGHT: 350.23034
SMILES: CC[O-].CC([O-])C.C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ti+4]
Structure:
CAS RN: 67875-07-4
CAS Name: disodium 5-[[4-[[(3-chlorophenyl)-oxomethyl]amino]-2-sulfonatophenyl]hydrazo]-6-imino-4-oxo-2-naphthalenesulfonate
OPENEYE Name: disodium 5-[2-[4-[(3-chlorobenzoyl)amino]-2-sulfonato-phenyl]hydrazino]-6-imino-4-oxo-naphthalene-2-sulfonate
IUPAC Name: disodium 5-[2-[4-[(3-chlorobenzoyl)amino]-2-sulfonatophenyl]hydrazinyl]-6-imino-4-oxonaphthalene-2-sulfonate
SYSTEMATIC NAME: disodium 6-azanylidene-5-[2-[4-[(3-chlorophenyl)carbonylamino]-2-sulfonato-phenyl]hydrazinyl]-4-oxidanylidene-naphthalene-2-sulfonate
MOLECULAR FORMULA: C23H15ClN4Na2O8S2
MOLECULAR WEIGHT: 620.94974
SMILES: C1=CC(=CC(=C1)Cl)C(=O)NC2=CC(=C(C=C2)NNC3=C4C(=CC(=CC4=O)S(=O)(=O)[O-])C=CC3=N)S(=O)(=O)[O-].[Na+].[Na+]
Structure:
CAS RN: 65320-92-5
CAS Name: [(E)-[1-[[3-[cyclohexyl(oxo)methyl]-1-pyridin-1-iumyl]methoxymethyl]-2-pyridinylidene]methyl]-oxoammonium diiodide
OPENEYE Name: [(E)-[1-[[3-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]methoxymethyl]-2-pyridylidene]methyl]-oxo-ammonium diiodide
IUPAC Name: [(E)-[1-[[3-(cyclohexanecarbonyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-2-ylidene]methyl]-oxoazanium diiodide
SYSTEMATIC NAME: [(E)-[1-[(3-cyclohexylcarbonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-2-ylidene]methyl]-oxidanylidene-azanium diiodide
MOLECULAR FORMULA: C20H25I2N3O3
MOLECULAR WEIGHT: 609.23974
SMILES: C1CCC(CC1)C(=O)C2=C[N+](=CC=C2)COCN\3C=CC=C/C3=C\[NH+]=O.[I-].[I-]
Structure:
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