Product OPENEYE NAME: [17-(2,2-dibromoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CAS Name: propanoic acid [17-(2,2-dibromo-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
IUPAC NAME: [17-(2,2-dibromoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SYSTEMATIC NAME: [17-[2,2-bis(bromanyl)ethanoyl]-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
MOLECULAR FORMULA: C24H32Br2O4
MOLECULAR WEIGHT: 544.31648
SMILES: CCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C(Br)Br
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Product OPENEYE NAME: [2-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
CAS Name: acetic acid [2-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester
IUPAC NAME: [2-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-(10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H28O4
MOLECULAR WEIGHT: 368.46602
SMILES: CC(=O)OCC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C
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Product OPENEYE NAME: zinc 6-chloro-5-cyclohexyl-indane-1-carboxylate
CAS Name: zinc 6-chloro-5-cyclohexyl-2,3-dihydro-1H-indene-1-carboxylate
IUPAC NAME: zinc 6-chloro-5-cyclohexyl-2,3-dihydro-1H-indene-1-carboxylate
SYSTEMATIC NAME: zinc 6-chloranyl-5-cyclohexyl-2,3-dihydro-1H-indene-1-carboxylate
MOLECULAR FORMULA: C16H18ClO2Zn+
MOLECULAR WEIGHT: 343.17492
SMILES: C1CCC(CC1)C2=C(C=C3C(CCC3=C2)C(=O)[O-])Cl.[Zn+2]
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Product OPENEYE NAME: ethanol; pentachloro-$l^{5}-phosphane
CAS Name: ethanol; pentachlorophosphorane
IUPAC NAME: ethanol; pentachloro-$l^{5}-phosphane
SYSTEMATIC NAME: ethanol; pentakis(chloranyl)-$l^{5}-phosphane
MOLECULAR FORMULA: C2H6Cl5OP
MOLECULAR WEIGHT: 254.307201
SMILES: CCO.P(Cl)(Cl)(Cl)(Cl)Cl
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Product OPENEYE NAME: (E)-3-[4-[(E)-2-[4-[(E)-2-carboxyprop-1-enyl]phenyl]vinyl]phenyl]-2-methyl-prop-2-enoic acid
CAS Name: (E)-3-[4-[(E)-2-[4-[(E)-2-carboxyprop-1-enyl]phenyl]ethenyl]phenyl]-2-methyl-2-propenoic acid
IUPAC NAME: (E)-3-[4-[(E)-2-[4-[(E)-2-carboxyprop-1-enyl]phenyl]ethenyl]phenyl]-2-methylprop-2-enoic acid
SYSTEMATIC NAME: (E)-2-methyl-3-[4-[(E)-2-[4-[(E)-2-methyl-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
MOLECULAR FORMULA: C22H20O4
MOLECULAR WEIGHT: 348.3918
SMILES: C/C(=C\C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C(/C(=O)O)\C)/C(=O)O
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Product OPENEYE NAME: acetamidine; N'-methylacetamidine; hydrochloride
CAS Name: ethanimidamide; N'-methylethanimidamide; hydrochloride
IUPAC NAME: ethanimidamide; N'-methylethanimidamide; hydrochloride
SYSTEMATIC NAME: ethanimidamide; N'-methylethanimidamide; hydrochloride
MOLECULAR FORMULA: C5H15ClN4
MOLECULAR WEIGHT: 166.6524
SMILES: CC(=N)N.CC(=NC)N.Cl
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Product OPENEYE NAME: [hydroxy(phosphono)amino]phosphonic acid; methane
CAS Name: [hydroxy(phosphono)amino]phosphonic acid; methane
IUPAC NAME: [hydroxy(phosphono)amino]phosphonic acid; methane
SYSTEMATIC NAME: methane; [oxidanyl(phosphono)amino]phosphonic acid
MOLECULAR FORMULA: CH9NO7P2
MOLECULAR WEIGHT: 209.032182
SMILES: C.N(O)(P(=O)(O)O)P(=O)(O)O
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Product OPENEYE NAME: [hydroxy(phosphono)amino]phosphonic acid
CAS Name: [hydroxy(phosphono)amino]phosphonic acid
IUPAC NAME: [hydroxy(phosphono)amino]phosphonic acid
SYSTEMATIC NAME: [oxidanyl(phosphono)amino]phosphonic acid
MOLECULAR FORMULA: H5NO7P2
MOLECULAR WEIGHT: 192.989722
SMILES: N(O)(P(=O)(O)O)P(=O)(O)O
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Product OPENEYE NAME: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylamino]-3-methyl-pentanoic acid
CAS Name: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-methylpentanoic acid
IUPAC NAME: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]-3-methylpentanoic acid
SYSTEMATIC NAME: 2-[[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylamino]-3-methyl-pentanoic acid
MOLECULAR FORMULA: C14H22N2O4
MOLECULAR WEIGHT: 282.33548
SMILES: CCC(C)C(C(=O)O)NCC1=C(C(=NC=C1CO)C)O
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Product OPENEYE NAME: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CAS Name: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
IUPAC NAME: 2-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
SYSTEMATIC NAME: 2-[[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
MOLECULAR FORMULA: C19H21N3O4
MOLECULAR WEIGHT: 355.38774
SMILES: CC1=NC=C(C(=C1O)CNC(CC2=CNC3=CC=CC=C32)C(=O)O)CO
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Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
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MOLECULAR FORMULA: C21H19ClF3NS
MOLECULAR WEIGHT: 409.89547
SMILES: C1CNCCC1=C2C3=CC=CC=C3C=CC4=C2C=C(C=C4)SC(F)(F)F.Cl
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MOLECULAR FORMULA: C21H18F3NS
MOLECULAR WEIGHT: 373.43453
SMILES: C1CNCCC1=C2C3=CC=CC=C3C=CC4=C2C=C(C=C4)SC(F)(F)F
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Product OPENEYE NAME: 1-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-ethoxy-ethanol
CAS Name: 1-[4-[[2-(4-chlorophenyl)phenyl]methyl]-1-piperazinyl]-2-ethoxyethanol
IUPAC NAME: 1-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-ethoxyethanol
SYSTEMATIC NAME: 1-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-ethoxy-ethanol
MOLECULAR FORMULA: C21H27ClN2O2
MOLECULAR WEIGHT: 374.90428
SMILES: CCOCC(N1CCN(CC1)CC2=CC=CC=C2C3=CC=C(C=C3)Cl)O
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MOLECULAR FORMULA: C66H75Cl2N9O28P-3
MOLECULAR WEIGHT: 1544.224961
SMILES: CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.[O-]P(=O)([O-])[O-]
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Product OPENEYE NAME: 6-aminohexanoic acid; 1-phenyltetrazol-5-amine
CAS Name: 6-aminohexanoic acid; 1-phenyl-5-tetrazolamine
IUPAC NAME: 6-aminohexanoic acid; 1-phenyltetrazol-5-amine
SYSTEMATIC NAME: 6-azanylhexanoic acid; 1-phenyl-1,2,3,4-tetrazol-5-amine
MOLECULAR FORMULA: C13H20N6O2
MOLECULAR WEIGHT: 292.3369
SMILES: C1=CC=C(C=C1)N2C(=NN=N2)N.C(CCC(=O)O)CCN
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Product OPENEYE NAME: 2-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate
CAS Name: 2-(1,2,2,2-tetrabromoethyl)-1-cyclopropanecarboxylate
IUPAC NAME: 2-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: 2-[1,2,2,2-tetrakis(bromanyl)ethyl]cyclopropane-1-carboxylate
MOLECULAR FORMULA: C6H5Br4O2-
MOLECULAR WEIGHT: 428.7187
SMILES: C1C(C1C(=O)[O-])C(C(Br)(Br)Br)Br
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Product OPENEYE NAME: 2-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid
CAS Name: 2-(1,2,2,2-tetrabromoethyl)-1-cyclopropanecarboxylic acid
IUPAC NAME: 2-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid
SYSTEMATIC NAME: 2-[1,2,2,2-tetrakis(bromanyl)ethyl]cyclopropane-1-carboxylic acid
MOLECULAR FORMULA: C6H6Br4O2
MOLECULAR WEIGHT: 429.72664
SMILES: C1C(C1C(=O)O)C(C(Br)(Br)Br)Br
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Product OPENEYE NAME: methyl 1-methyl-2-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate
CAS Name: 1-methyl-2-(1,2,2,2-tetrabromoethyl)-1-cyclopropanecarboxylic acid methyl ester
IUPAC NAME: methyl 1-methyl-2-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: methyl 1-methyl-2-[1,2,2,2-tetrakis(bromanyl)ethyl]cyclopropane-1-carboxylate
MOLECULAR FORMULA: C8H10Br4O2
MOLECULAR WEIGHT: 457.7798
SMILES: CC1(CC1C(C(Br)(Br)Br)Br)C(=O)OC
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Product OPENEYE NAME: [3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[4-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxyphenyl]sulfamoyl]phenyl]phenyl]sulfonylamino]phenoxy]tetrahydropyran-4-yl] hydrogen sulfate
CAS Name: sulfuric acid [3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[4-[[4-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]phenyl]sulfamoyl]phenyl]phenyl]sulfonylamino]phenoxy]-4-oxanyl] ester
IUPAC NAME: [3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[4-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]phenyl]phenyl]sulfonylamino]phenoxy]oxan-4-yl] hydrogen sulfate
SYSTEMATIC NAME: [3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[4-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]phenyl]phenyl]sulfonylamino]phenoxy]oxan-4-yl] hydrogen sulfate
MOLECULAR FORMULA: C36H40N2O40S10
MOLECULAR WEIGHT: 1461.3422
SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)S(=O)(=O)NC5=CC=C(C=C5)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
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Product OPENEYE NAME: N1,N3,N3-tris[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]benzene-1,3,5-trisulfonamide
CAS Name: N1,N3,N3-tris[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]benzene-1,3,5-trisulfonamide
IUPAC NAME: 1-N,3-N,3-N-tris[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3,5-trisulfonamide
SYSTEMATIC NAME: N1,N3,N3-tris[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]benzene-1,3,5-trisulfonamide
MOLECULAR FORMULA: C42H51N3O24S3
MOLECULAR WEIGHT: 1078.05504
SMILES: C1=CC(=CC=C1NS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)N)S(=O)(=O)N(C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
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Product OPENEYE NAME: 2-phenylbenzene-1,3,5-trisulfonamide
CAS Name: 2-phenylbenzene-1,3,5-trisulfonamide
IUPAC NAME: 2-phenylbenzene-1,3,5-trisulfonamide
SYSTEMATIC NAME: 2-phenylbenzene-1,3,5-trisulfonamide
MOLECULAR FORMULA: C12H13N3O6S3
MOLECULAR WEIGHT: 391.44312
SMILES: C1=CC=C(C=C1)C2=C(C=C(C=C2S(=O)(=O)N)S(=O)(=O)N)S(=O)(=O)N
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Product OPENEYE NAME: [2-[4-[[3-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxyphenyl]carbamoyl]-5-carbamoyl-benzoyl]amino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
CAS Name: sulfuric acid [2-[4-[N-[[3-carbamoyl-5-[oxo-[4-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]anilino]methyl]phenyl]-oxomethyl]-4-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]anilino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester
IUPAC NAME: [2-[4-[[3-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]-5-carbamoylbenzoyl]amino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SYSTEMATIC NAME: [2-[4-[[3-aminocarbonyl-5-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]carbonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
MOLECULAR FORMULA: C45H51N3O57S12
MOLECULAR WEIGHT: 1930.65234
SMILES: C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)C(=O)N)C(=O)N(C3=CC=C(C=C3)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)
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Product OPENEYE NAME: [2-[4-[[3-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxyphenyl]sulfamoyl]-5-sulfamoyl-phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
CAS Name: sulfuric acid [2-[4-[[3-[bis[4-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]phenyl]sulfamoyl]-5-sulfamoylphenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester
IUPAC NAME: [2-[4-[[3-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]-5-sulfamoylphenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SYSTEMATIC NAME: [2-[4-[[3-[bis[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]-5-sulfamoyl-phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
MOLECULAR FORMULA: C42H51N3O60S15
MOLECULAR WEIGHT: 2038.81344
SMILES: C1=CC(=CC=C1NS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)N)S(=O)(=O)N(C3=CC=C(C=C3)OC4C(C(C(C(O4)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)
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Product OPENEYE NAME: [2-[4-[[3-methyl-5-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxyphenyl]sulfamoyl]phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
CAS Name: sulfuric acid [2-[4-[[3-methyl-5-[[4-[[3,4,5-trisulfooxy-6-(sulfooxymethyl)-2-oxanyl]oxy]phenyl]sulfamoyl]phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester
IUPAC NAME: [2-[4-[[3-methyl-5-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SYSTEMATIC NAME: [2-[4-[[3-methyl-5-[[4-[3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenyl]sulfamoyl]phenyl]sulfonylamino]phenoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
MOLECULAR FORMULA: C31H38N2O40S10
MOLECULAR WEIGHT: 1399.27282
SMILES: CC1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3C(C(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)S(=O)(=O)NC4=CC=C(C=C4)OC5C(C(C(C(O5)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
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