CAS RN: 53448-69-4
CAS Name: 4-amino-N-[5-amino-4-[[3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-hydroxycyclohexyl]-2-hydroxybutanamide; sulfuric acid
OPENEYE Name: 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-hydroxy-cyclohexyl]-2-hydroxy-butanamide; sulfuric acid
IUPAC Name: 4-amino-N-[5-amino-4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide; sulfuric acid
SYSTEMATIC NAME: N-[4-[6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-azanyl-3-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide; sulfuric acid
MOLECULAR FORMULA: C21H43N5O16S
MOLECULAR WEIGHT: 653.65502
SMILES: C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.OS(=O)(=O)O
Structure:
CAS RN: 61307-22-0
CAS Name: 2-methyl-1-[[4-[4-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl)methyl]cyclohexyl]oxycyclohexyl]methyl]-3,5-dihydro-1H-isoquinoline
OPENEYE Name: 2-methyl-1-[[4-[4-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl)methyl]cyclohexoxy]cyclohexyl]methyl]-3,5-dihydro-1H-isoquinoline
IUPAC Name: 2-methyl-1-[[4-[4-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl)methyl]cyclohexyl]oxycyclohexyl]methyl]-3,5-dihydro-1H-isoquinoline
SYSTEMATIC NAME: 2-methyl-1-[[4-[4-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl)methyl]cyclohexyl]oxycyclohexyl]methyl]-3,5-dihydro-1H-isoquinoline
MOLECULAR FORMULA: C34H54N2O
MOLECULAR WEIGHT: 506.80536
SMILES: CN1CCC2CCCCC2C1CC3CCC(CC3)OC4CCC(CC4)CC5C6=CC=CCC6=CCN5C
Structure:
CAS RN: 94037-13-5
CAS Name: 6-[2-(2-nitroanilino)azophenyl]-1,3,5-triazine-2,4-diamine
OPENEYE Name: 6-[2-(2-nitroanilino)azophenyl]-1,3,5-triazine-2,4-diamine
IUPAC Name: 6-[2-[(2-nitroanilino)diazenyl]phenyl]-1,3,5-triazine-2,4-diamine
SYSTEMATIC NAME: 6-[2-[[(2-nitrophenyl)amino]diazenyl]phenyl]-1,3,5-triazine-2,4-diamine
MOLECULAR FORMULA: C15H13N9O2
MOLECULAR WEIGHT: 351.32282
SMILES: C1=CC=C(C(=C1)C2=NC(=NC(=N2)N)N)N=NNC3=CC=CC=C3[N+](=O)[O-]
Structure:
CAS RN: 40142-64-1
CAS Name: 4-(1H-indazol-3-yl)-2H-phthalazin-1-one
OPENEYE Name: 4-(1H-indazol-3-yl)-2H-phthalazin-1-one
IUPAC Name: 4-(1H-indazol-3-yl)-2H-phthalazin-1-one
SYSTEMATIC NAME: 4-(1H-indazol-3-yl)-2H-phthalazin-1-one
MOLECULAR FORMULA: C15H10N4O
MOLECULAR WEIGHT: 262.2661
SMILES: C1=CC=C2C(=C1)C(=NNC2=O)C3=NNC4=CC=CC=C43
Structure:
CAS RN: 40142-63-0
CAS Name: 3-hydroxy-3-(2H-indazol-3-yl)-2-phenyl-1-isoindolone
OPENEYE Name: 3-hydroxy-3-(2H-indazol-3-yl)-2-phenyl-isoindolin-1-one
IUPAC Name: 3-hydroxy-3-(2H-indazol-3-yl)-2-phenylisoindol-1-one
SYSTEMATIC NAME: 3-(2H-indazol-3-yl)-3-oxidanyl-2-phenyl-isoindol-1-one
MOLECULAR FORMULA: C21H15N3O2
MOLECULAR WEIGHT: 341.3627
SMILES: C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2(C4=C5C=CC=CC5=NN4)O
Structure:
CAS RN: 40142-60-7
CAS Name: 2-[1H-indazol-3-yl(oxo)methyl]benzoic acid methyl ester
OPENEYE Name: methyl 2-(1H-indazole-3-carbonyl)benzoate
IUPAC Name: methyl 2-(1H-indazole-3-carbonyl)benzoate
SYSTEMATIC NAME: methyl 2-(1H-indazol-3-ylcarbonyl)benzoate
MOLECULAR FORMULA: C16H12N2O3
MOLECULAR WEIGHT: 280.27808
SMILES: COC(=O)C1=CC=CC=C1C(=O)C2=NNC3=CC=CC=C32
Structure:
CAS RN: 20728-18-1
CAS Name: 1-phenyl-2-(phenylthio)-2-triphenylphosphoranylideneethanone
OPENEYE Name: 1-phenyl-2-phenylsulfanyl-2-(triphenyl-$l^{5}-phosphanylidene)ethanone
IUPAC Name: 1-phenyl-2-phenylsulfanyl-2-(triphenyl-$l^{5}-phosphanylidene)ethanone
SYSTEMATIC NAME: 1-phenyl-2-phenylsulfanyl-2-(triphenyl-$l^{5}-phosphanylidene)ethanone
MOLECULAR FORMULA: C32H25OPS
MOLECULAR WEIGHT: 488.579061
SMILES: C1=CC=C(C=C1)C(=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)SC5=CC=CC=C5
Structure:
CAS RN: 20449-08-5
CAS Name: 1-ethoxy-1-oxo-2-propanesulfonic acid
OPENEYE Name: 1-ethoxy-1-oxo-propane-2-sulfonic acid
IUPAC Name: 1-ethoxy-1-oxopropane-2-sulfonic acid
SYSTEMATIC NAME: 1-ethoxy-1-oxidanylidene-propane-2-sulfonic acid
MOLECULAR FORMULA: C5H10O5S
MOLECULAR WEIGHT: 182.1949
SMILES: CCOC(=O)C(C)S(=O)(=O)O
Structure:
CAS RN: 20449-11-0
CAS Name: 1-methoxy-1-oxo-2-propanesulfonic acid
OPENEYE Name: 1-methoxy-1-oxo-propane-2-sulfonic acid
IUPAC Name: 1-methoxy-1-oxopropane-2-sulfonic acid
SYSTEMATIC NAME: 1-methoxy-1-oxidanylidene-propane-2-sulfonic acid
MOLECULAR FORMULA: C4H8O5S
MOLECULAR WEIGHT: 168.16832
SMILES: CC(C(=O)OC)S(=O)(=O)O
Structure:
CAS RN: 27062-43-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H19NO5
MOLECULAR WEIGHT: 305.32576
SMILES: CC12C3C=CC(C1(N(C2=O)C)C)C(=C3C(=O)OC)C(=O)OC
Structure:
CAS RN: 27062-44-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H19NO5
MOLECULAR WEIGHT: 305.32576
SMILES: CC12C3C=CC(C1(N=C2OC)C)C(=C3C(=O)OC)C(=O)OC
Structure:
CAS RN: 3997-38-4
CAS Name: 10-[3-[4-(2-phenoxyethyl)-1-piperazinyl]propyl]-2-(trifluoromethyl)phenothiazine
OPENEYE Name: 10-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
IUPAC Name: 10-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SYSTEMATIC NAME: 10-[3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
MOLECULAR FORMULA: C28H30F3N3OS
MOLECULAR WEIGHT: 513.61751
SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOC5=CC=CC=C5
Structure:
CAS RN: 20583-66-8
CAS Name: 1,1,1,5,5,6,6,7,7,7-decafluoroheptane-2,4-dione
OPENEYE Name: 1,1,1,5,5,6,6,7,7,7-decafluoroheptane-2,4-dione
IUPAC Name: 1,1,1,5,5,6,6,7,7,7-decafluoroheptane-2,4-dione
SYSTEMATIC NAME: 1,1,1,5,5,6,6,7,7,7-decakis(fluoranyl)heptane-2,4-dione
MOLECULAR FORMULA: C7H2F10O2
MOLECULAR WEIGHT: 308.073612
SMILES: C(C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)C(F)(F)F
Structure:
CAS RN: 39966-41-1
CAS Name: chloro(2-naphthalenyl)mercury
OPENEYE Name: chloro(2-naphthyl)mercury
IUPAC Name: chloro(naphthalen-2-yl)mercury
SYSTEMATIC NAME: chloranyl(naphthalen-2-yl)mercury
MOLECULAR FORMULA: C10H7ClHg
MOLECULAR WEIGHT: 363.20558
SMILES: C1=CC=C2C=C(C=CC2=C1)[Hg]Cl
Structure:
CAS RN: 5719-69-7
CAS Name: 1,2-bis[(sulfothio)methyl]benzene
OPENEYE Name: 1,2-bis(sulfosulfanylmethyl)benzene
IUPAC Name: 1,2-bis(sulfosulfanylmethyl)benzene
SYSTEMATIC NAME: 1,2-bis(sulfosulfanylmethyl)benzene
MOLECULAR FORMULA: C8H10O6S4
MOLECULAR WEIGHT: 330.4214
SMILES: C1=CC=C(C(=C1)CSS(=O)(=O)O)CSS(=O)(=O)O
Structure:
CAS RN: 54246-73-0
CAS Name: 2-[[[5-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]-2-pyrimidinyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: 2-[[5-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]pyrimidine-2-carbonyl]amino]pentanedioic acid
IUPAC Name: 2-[[5-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]pyrimidine-2-carbonyl]amino]pentanedioic acid
SYSTEMATIC NAME: 2-[[5-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methylamino]pyrimidin-2-yl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C17H17N9O6
MOLECULAR WEIGHT: 443.37358
SMILES: C1=C(C=NC(=N1)C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Structure:
CAS RN: 73404-48-5
CAS Name: 2-[[3-[[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]butanedioic acid bis(phenylmethyl) ester
OPENEYE Name: dibenzyl 2-[[3-[3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-2-(benzyloxycarbonylamino)propanoyl]amino]butanedioate
IUPAC Name: dibenzyl 2-[[3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanedioate
SYSTEMATIC NAME: bis(phenylmethyl) 2-[[3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanedioate
MOLECULAR FORMULA: C43H49N3O16
MOLECULAR WEIGHT: 863.85966
SMILES: CC(=O)NC1C(C(C(OC1OCC(C(=O)NC(CC(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)COC(=O)C)OC(=O)C)OC(=O)C
Structure:
CAS RN: 36439-70-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H30O6S2
MOLECULAR WEIGHT: 526.6642
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2C3CCC(C2COS(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C35
Structure:
CAS RN: 36439-71-1
CAS Name: 4-methylbenzenesulfonic acid [7-(diphenylmethyl)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]heptanyl]methyl ester
OPENEYE Name: [7-benzhydryl-3-(p-tolylsulfonyloxymethyl)norbornan-2-yl]methyl 4-methylbenzenesulfonate
IUPAC Name: [7-benzhydryl-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SYSTEMATIC NAME: [7-(diphenylmethyl)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
MOLECULAR FORMULA: C36H38O6S2
MOLECULAR WEIGHT: 630.81332
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2C3CCC(C2COS(=O)(=O)C4=CC=C(C=C4)C)C3C(C5=CC=CC=C5)C6=CC=CC=C6
Structure:
CAS RN: 36439-66-4
CAS Name: 4-methylbenzenesulfonic acid [3-[(4-methylphenyl)sulfonyloxymethyl]-2-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]yl]methyl ester
OPENEYE Name: [3-(p-tolylsulfonyloxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
IUPAC Name: [3-[(4-methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
SYSTEMATIC NAME: [3-[(4-methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
MOLECULAR FORMULA: C25H28O6S2
MOLECULAR WEIGHT: 488.61622
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2C3C=CC(C2COS(=O)(=O)C4=CC=C(C=C4)C)C35CC5
Structure:
CAS RN: 36439-72-2
CAS Name: 4-methylbenzenesulfonic acid [3-[(4-methylphenyl)sulfonyloxymethyl]-2-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]yl]methyl ester
OPENEYE Name: [3'-(p-tolylsulfonyloxymethyl)spiro[cyclopropane-1,7'-norbornane]-2'-yl]methyl 4-methylbenzenesulfonate
IUPAC Name: [3-[(4-methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
SYSTEMATIC NAME: [3-[(4-methylphenyl)sulfonyloxymethyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]methyl 4-methylbenzenesulfonate
MOLECULAR FORMULA: C25H30O6S2
MOLECULAR WEIGHT: 490.6321
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2C3CCC(C2COS(=O)(=O)C4=CC=C(C=C4)C)C35CC5
Structure:
CAS RN: 51989-25-4
CAS Name: 2-[[[4-[(2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: 2-[[4-[(2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
IUPAC Name: 2-[[4-[(2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: 2-[[4-[(2-azanyl-4-oxidanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C20H20N6O6
MOLECULAR WEIGHT: 440.4094
SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(C=C2)NC(=NC3=O)N
Structure:
CAS RN: 47155-00-0
CAS Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
OPENEYE Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SYSTEMATIC NAME: 1-[4-fluoranyl-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
MOLECULAR FORMULA: C12H13F4N5
MOLECULAR WEIGHT: 303.258733
SMILES: CC1(N=C(N=C(N1C2=CC(=C(C=C2)F)C(F)(F)F)N)N)C
Structure:
CAS RN: 66422-02-4
CAS Name: 4-methylbenzenesulfonic acid; 10-[3-[4-[2-(1-pyridin-1-iumyl)ethyl]-1-piperazinyl]propyl]-2-(trifluoromethyl)phenothiazine
OPENEYE Name: 4-methylbenzenesulfonic acid; 10-[3-[4-(2-pyridin-1-ium-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
IUPAC Name: 4-methylbenzenesulfonic acid; 10-[3-[4-(2-pyridin-1-ium-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SYSTEMATIC NAME: 4-methylbenzenesulfonic acid; 10-[3-[4-(2-pyridin-1-ium-1-ylethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
MOLECULAR FORMULA: C34H38F3N4O3S2+
MOLECULAR WEIGHT: 671.81573
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CC[N+]5=CC=CC=C5
Structure:
CAS RN: 6198-43-2
CAS Name: 2-[oxo-(2,4,6-trimethylphenyl)methyl]benzoic acid [oxo-[2-[oxo-(2,4,6-trimethylphenyl)methyl]phenyl]methyl] ester
OPENEYE Name: [2-(2,4,6-trimethylbenzoyl)benzoyl] 2-(2,4,6-trimethylbenzoyl)benzoate
IUPAC Name: [2-(2,4,6-trimethylbenzoyl)benzoyl] 2-(2,4,6-trimethylbenzoyl)benzoate
SYSTEMATIC NAME: [2-(2,4,6-trimethylphenyl)carbonylphenyl]carbonyl 2-(2,4,6-trimethylphenyl)carbonylbenzoate
MOLECULAR FORMULA: C34H30O5
MOLECULAR WEIGHT: 518.599
SMILES: CC1=CC(=C(C(=C1)C)C(=O)C2=CC=CC=C2C(=O)OC(=O)C3=CC=CC=C3C(=O)C4=C(C=C(C=C4C)C)C)C
Structure:
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