CAS RN: 131061-48-8
CAS Name: (3S,8R,9S,10S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde
OPENEYE Name: (3S,8R,9S,10S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
IUPAC Name: (3S,8R,9S,10S,13S,14S,16R)-3,16-dihydroxy-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SYSTEMATIC NAME: (3S,8R,9S,10S,13S,14S,16R)-13-methyl-3,16-bis(oxidanyl)-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
MOLECULAR FORMULA: C19H26O4
MOLECULAR WEIGHT: 318.40734
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CC=C4[C@@]3(CC[C@@H](C4)O)C=O
Structure:
CAS RN: 131024-86-7
CAS Name: (3-chloro-2-hexadecoxypropyl) 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: (3-chloro-2-hexadecoxy-propyl) 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (3-chloro-2-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (3-chloranyl-2-hexadecoxy-propyl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C24H51ClNO5P
MOLECULAR WEIGHT: 500.092201
SMILES: CCCCCCCCCCCCCCCCOC(COP(=O)([O-])OCC[N+](C)(C)C)CCl
Structure:
CAS RN: 131024-85-6
CAS Name: (1-chloro-3-hexadecoxypropan-2-yl) 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [1-(chloromethyl)-2-hexadecoxy-ethyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (1-chloro-3-hexadecoxypropan-2-yl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (1-chloranyl-3-hexadecoxy-propan-2-yl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C24H51ClNO5P
MOLECULAR WEIGHT: 500.092201
SMILES: CCCCCCCCCCCCCCCCOCC(CCl)OP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 83310-03-6
CAS Name: (2-chloro-3-hexadecoxypropyl) 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: (2-chloro-3-hexadecoxy-propyl) 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (2-chloro-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (2-chloranyl-3-hexadecoxy-propyl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C24H51ClNO5P
MOLECULAR WEIGHT: 500.092201
SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)Cl
Structure:
CAS RN: 131024-84-5
CAS Name: (2-chloro-3-hexadecoxypropyl) 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: (2-chloro-3-hexadecoxy-propyl) 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (2-chloro-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (2-chloranyl-3-hexadecoxy-propyl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C24H51ClNO5P
MOLECULAR WEIGHT: 500.092201
SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)Cl
Structure:
CAS RN: 130996-25-7
CAS Name: 2-aminobenzoic acid [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3-oxolanyl] ester
OPENEYE Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 2-aminobenzoate
IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
SYSTEMATIC NAME: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] 2-azanylbenzoate
MOLECULAR FORMULA: C17H21N6O13P3
MOLECULAR WEIGHT: 610.302323
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)C4=CC=CC=C4N
Structure:
CAS RN: 130991-96-7
CAS Name: 4-benzoyl-N-(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)benzamide
OPENEYE Name: 4-benzoyl-N-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)benzamide
IUPAC Name: 4-benzoyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)benzamide
SYSTEMATIC NAME: N-[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]-4-(phenylcarbonyl)benzamide
MOLECULAR FORMULA: C34H21NO7
MOLECULAR WEIGHT: 555.53304
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C5(C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)OC4=O
Structure:
CAS RN: 130985-82-9
CAS Name: (2S)-2-[[[4-[(6aR,10aS)-3-amino-1-oxo-4,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-4,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-4,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[(6aR,10aS)-3-azanyl-1-oxidanylidene-4,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C22H26N6O6
MOLECULAR WEIGHT: 470.47844
SMILES: C1CN(C[C@H]2[C@@H]1CNC3=C2C(=O)N=C(N3)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 130965-73-0
CAS Name: sulfuric acid 1-pyrenylmethyl ester
OPENEYE Name: pyren-1-ylmethyl hydrogen sulfate
IUPAC Name: pyren-1-ylmethyl hydrogen sulfate
SYSTEMATIC NAME: pyren-1-ylmethyl hydrogen sulfate
MOLECULAR FORMULA: C17H12O4S
MOLECULAR WEIGHT: 312.33978
SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)COS(=O)(=O)O
Structure:
CAS RN: 130912-41-3
CAS Name: [(4aR,8R,8aR)-2-phenyl-6-tributylstannyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
OPENEYE Name: [(4aR,8R,8aR)-2-phenyl-6-tributylstannyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethyl-silane
IUPAC Name: [(4aR,8R,8aR)-2-phenyl-6-tributylstannyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SYSTEMATIC NAME: [(4aR,8R,8aR)-2-phenyl-6-tributylstannyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-tert-butyl-dimethyl-silane
MOLECULAR FORMULA: C31H54O4SiSn
MOLECULAR WEIGHT: 637.55356
SMILES: CCCC[Sn](CCCC)(CCCC)C1=C[C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
Structure:
CAS RN: 130838-15-2
CAS Name: 1-butyl-5-hydroxy-2-methyl-N-[1-(2-phenylethyl)-4-piperidinyl]-3-indolecarboxamide hydrochloride
OPENEYE Name: 1-butyl-5-hydroxy-2-methyl-N-[1-(2-phenylethyl)-4-piperidyl]indole-3-carboxamide hydrochloride
IUPAC Name: 1-butyl-5-hydroxy-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]indole-3-carboxamide hydrochloride
SYSTEMATIC NAME: 1-butyl-2-methyl-5-oxidanyl-N-[1-(2-phenylethyl)piperidin-4-yl]indole-3-carboxamide hydrochloride
MOLECULAR FORMULA: C27H36ClN3O2
MOLECULAR WEIGHT: 470.04664
SMILES: CCCCN1C(=C(C2=C1C=CC(=C2)O)C(=O)NC3CCN(CC3)CCC4=CC=CC=C4)C.Cl
Structure:
CAS RN: 130818-48-3
CAS Name: 4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxytridecyl)-2-oxolanyl]butyl]-2-oxolanyl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
OPENEYE Name: 4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxytridecyl)tetrahydrofuran-2-yl]butyl]tetrahydrofuran-2-yl]-2-hydroxy-heptyl]-2-methyl-2H-furan-5-one
IUPAC Name: 4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxytridecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
SYSTEMATIC NAME: 4-[7-[5-[1,4-bis(oxidanyl)-4-[5-(1-oxidanyltridecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-oxidanyl-heptyl]-2-methyl-2H-furan-5-one
MOLECULAR FORMULA: C37H66O8
MOLECULAR WEIGHT: 638.91514
SMILES: CCCCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Structure:
CAS RN: 130817-80-0
CAS Name: 2-methoxy-6-nonylcyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-methoxy-6-nonyl-1,4-benzoquinone
IUPAC Name: 2-methoxy-6-nonylcyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2-methoxy-6-nonyl-cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C16H24O3
MOLECULAR WEIGHT: 264.35996
SMILES: CCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Structure:
CAS RN: 130817-79-7
CAS Name: 1-ethynyl-2,7-dimethoxynaphthalene
OPENEYE Name: 1-ethynyl-2,7-dimethoxy-naphthalene
IUPAC Name: 1-ethynyl-2,7-dimethoxynaphthalene
SYSTEMATIC NAME: 1-ethynyl-2,7-dimethoxy-naphthalene
MOLECULAR FORMULA: C14H12O2
MOLECULAR WEIGHT: 212.24388
SMILES: COC1=CC2=C(C=C1)C=CC(=C2C#C)OC
Structure:
CAS RN: 130817-71-9
CAS Name: 2,2-diphenylacetic acid [1-(2-chloroethyl)-4-piperidinyl] ester
OPENEYE Name: [1-(2-chloroethyl)-4-piperidyl] 2,2-diphenylacetate
IUPAC Name: [1-(2-chloroethyl)piperidin-4-yl] 2,2-diphenylacetate
SYSTEMATIC NAME: [1-(2-chloroethyl)piperidin-4-yl] 2,2-diphenylethanoate
MOLECULAR FORMULA: C21H24ClNO2
MOLECULAR WEIGHT: 357.87376
SMILES: C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCCl
Structure:
CAS RN: 78997-40-7
CAS Name: 6-[2-(propan-2-ylamino)propyl]-3-pyridinol
OPENEYE Name: 6-[2-(isopropylamino)propyl]pyridin-3-ol
IUPAC Name: 6-[2-(propan-2-ylamino)propyl]pyridin-3-ol
SYSTEMATIC NAME: 6-[2-(propan-2-ylamino)propyl]pyridin-3-ol
MOLECULAR FORMULA: C11H18N2O
MOLECULAR WEIGHT: 194.27342
SMILES: CC(C)NC(C)CC1=NC=C(C=C1)O
Structure:
CAS RN: 812-13-5
CAS Name: 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide; (4-aminophenyl)sulfonylurea; 4-amino-N-(2-pyrimidinyl)benzenesulfonamide
OPENEYE Name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide; (4-aminophenyl)sulfonylurea; 4-amino-N-pyrimidin-2-yl-benzenesulfonamide
IUPAC Name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide; (4-aminophenyl)sulfonylurea; 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
SYSTEMATIC NAME: 1-(4-aminophenyl)sulfonylurea; 4-azanyl-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide; 4-azanyl-N-pyrimidin-2-yl-benzenesulfonamide
MOLECULAR FORMULA: C29H33N11O7S3
MOLECULAR WEIGHT: 743.83682
SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N.C1=CC(=CC=C1N)S(=O)(=O)NC(=O)N
Structure:
CAS RN: 76871-95-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C12H14ClN3OS
MOLECULAR WEIGHT: 283.77706
SMILES: C1CCC2=C(C1)C3=C(S2)N=C4NC(=O)CN4C3.Cl
Structure:
CAS RN: 81012-93-3
CAS Name: 1-[2-(diphenylmethyl)oxyethyl]-4-[3-(4-fluorophenyl)propyl]piperazine
OPENEYE Name: 1-(2-benzhydryloxyethyl)-4-[3-(4-fluorophenyl)propyl]piperazine
IUPAC Name: 1-(2-benzhydryloxyethyl)-4-[3-(4-fluorophenyl)propyl]piperazine
SYSTEMATIC NAME: 1-[2-(diphenylmethyl)oxyethyl]-4-[3-(4-fluorophenyl)propyl]piperazine
MOLECULAR FORMULA: C28H33FN2O
MOLECULAR WEIGHT: 432.572823
SMILES: C1CN(CCN1CCCC2=CC=C(C=C2)F)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 76727-72-5
CAS Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindol-2-amine hydrochloride
OPENEYE Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)isoindolin-2-amine hydrochloride
IUPAC Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindol-2-amine hydrochloride
SYSTEMATIC NAME: 4-chloranyl-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindol-2-amine hydrochloride
MOLECULAR FORMULA: C11H14Cl2N4
MOLECULAR WEIGHT: 273.16166
SMILES: C1CN=C(N1)NN2CC3=C(C2)C(=CC=C3)Cl.Cl
Structure:
CAS RN: 80836-96-0
CAS Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
OPENEYE Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
IUPAC Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SYSTEMATIC NAME: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
MOLECULAR FORMULA: C16H13F2N3O
MOLECULAR WEIGHT: 301.290726
SMILES: C1=CC(=CC=C1C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
Structure:
CAS RN: 76674-12-9
CAS Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
OPENEYE Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
IUPAC Name: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SYSTEMATIC NAME: 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
MOLECULAR FORMULA: C16H13F2N3O
MOLECULAR WEIGHT: 301.290726
SMILES: C1=CC(=CC=C1C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
Structure:
CAS RN: 37220-37-4
CAS Name: [(4R)-7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl]methanesulfonic acid
OPENEYE Name: [(1R)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid
IUPAC Name: [(4R)-7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SYSTEMATIC NAME: [(4R)-7,7-dimethyl-3-oxidanylidene-4-bicyclo[2.2.1]heptanyl]methanesulfonic acid
MOLECULAR FORMULA: C10H16O4S
MOLECULAR WEIGHT: 232.29664
SMILES: CC1(C2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
Structure:
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