CAS RN: 40751-59-5
CAS Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
IUPAC Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C15H12O6
MOLECULAR WEIGHT: 288.25218
SMILES: C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Structure:
CAS RN: 4049-38-1
CAS Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
IUPAC Name: (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C15H12O6
MOLECULAR WEIGHT: 288.25218
SMILES: C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Structure:
CAS RN: 1235-77-4
CAS Name: 1-(4,6-difluoro-1,3,5-triazin-2-yl)-2-methylisoindole
OPENEYE Name: 1-(4,6-difluoro-1,3,5-triazin-2-yl)-2-methyl-isoindole
IUPAC Name: 1-(4,6-difluoro-1,3,5-triazin-2-yl)-2-methylisoindole
SYSTEMATIC NAME: 1-[4,6-bis(fluoranyl)-1,3,5-triazin-2-yl]-2-methyl-isoindole
MOLECULAR FORMULA: C12H8F2N4
MOLECULAR WEIGHT: 246.215526
SMILES: CN1C=C2C=CC=CC2=C1C3=NC(=NC(=N3)F)F
Structure:
CAS RN: 5686-73-7
CAS Name: acetic acid [4,5-diacetyloxy-6-(2,3-dihydroindol-1-yl)-3-oxanyl] ester
OPENEYE Name: (4,5-diacetoxy-6-indolin-1-yl-tetrahydropyran-3-yl) acetate
IUPAC Name: [4,5-diacetyloxy-6-(2,3-dihydroindol-1-yl)oxan-3-yl] acetate
SYSTEMATIC NAME: [4,5-diacetyloxy-6-(2,3-dihydroindol-1-yl)oxan-3-yl] ethanoate
MOLECULAR FORMULA: C19H23NO7
MOLECULAR WEIGHT: 377.38842
SMILES: CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2CCC3=CC=CC=C32
Structure:
CAS RN: 18504-86-4
CAS Name: 4H-pyrido[4,3-b][1,4]thiazin-3-one
OPENEYE Name: 4H-pyrido[4,3-b][1,4]thiazin-3-one
IUPAC Name: 4H-pyrido[4,3-b][1,4]thiazin-3-one
SYSTEMATIC NAME: 4H-pyrido[4,3-b][1,4]thiazin-3-one
MOLECULAR FORMULA: C7H6N2OS
MOLECULAR WEIGHT: 166.20034
SMILES: C1C(=O)NC2=C(S1)C=CN=C2
Structure:
CAS RN: 63604-59-1
CAS Name: 2-methyl-3H-imidazo[4,5-c]pyridine
OPENEYE Name: 2-methyl-3H-imidazo[4,5-c]pyridine
IUPAC Name: 2-methyl-3H-imidazo[4,5-c]pyridine
SYSTEMATIC NAME: 2-methyl-3H-imidazo[4,5-c]pyridine
MOLECULAR FORMULA: C7H7N3
MOLECULAR WEIGHT: 133.15058
SMILES: CC1=NC2=C(N1)C=NC=C2
Structure:
CAS RN: 4892-48-2
CAS Name: 2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: 2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: 2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: 2-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-5-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C15H22O9
MOLECULAR WEIGHT: 346.32978
SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Structure:
CAS RN: 3453-00-7
CAS Name: 2-diethoxyphosphoryl-1-phenylethanone
OPENEYE Name: 2-diethoxyphosphoryl-1-phenyl-ethanone
IUPAC Name: 2-diethoxyphosphoryl-1-phenylethanone
SYSTEMATIC NAME: 2-diethoxyphosphoryl-1-phenyl-ethanone
MOLECULAR FORMULA: C12H17O4P
MOLECULAR WEIGHT: 256.234741
SMILES: CCOP(=O)(CC(=O)C1=CC=CC=C1)OCC
Structure:
CAS RN: 153562-59-5
CAS Name: 5-ethyl-1-(phenylmethoxymethyl)-6-(2-pyridinylthio)pyrimidine-2,4-dione
OPENEYE Name: 1-(benzyloxymethyl)-5-ethyl-6-(2-pyridylsulfanyl)pyrimidine-2,4-dione
IUPAC Name: 5-ethyl-1-(phenylmethoxymethyl)-6-pyridin-2-ylsulfanylpyrimidine-2,4-dione
SYSTEMATIC NAME: 5-ethyl-1-(phenylmethoxymethyl)-6-pyridin-2-ylsulfanyl-pyrimidine-2,4-dione
MOLECULAR FORMULA: C19H19N3O3S
MOLECULAR WEIGHT: 369.43746
SMILES: CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=N3
Structure:
CAS RN: 67187-35-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C31H39NO10S
MOLECULAR WEIGHT: 617.70706
SMILES: CC1CC2([C@]3([C@@H](O1)OC4CC5CC6C7(O6)C([C@]5(C[C@H]4O3)C)C(C(=O)[C@]8([C@@]7(CC[C@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2
Structure:
CAS RN: 131933-66-9
CAS Name: [2-ethoxy-3-(1-oxooctadecylamino)propyl] dihydrogen phosphate
OPENEYE Name: [2-ethoxy-3-(octadecanoylamino)propyl] dihydrogen phosphate
IUPAC Name: [2-ethoxy-3-(octadecanoylamino)propyl] dihydrogen phosphate
SYSTEMATIC NAME: [2-ethoxy-3-(octadecanoylamino)propyl] dihydrogen phosphate
MOLECULAR FORMULA: C23H48NO6P
MOLECULAR WEIGHT: 465.604081
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)O)OCC
Structure:
CAS RN: 908804-86-4
CAS Name: 5-[2-[2-(diethylaminomethyl)-1-piperidinyl]-1-oxoethyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
OPENEYE Name: 5-[2-[2-(diethylaminomethyl)-1-piperidyl]acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
IUPAC Name: 5-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SYSTEMATIC NAME: 5-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethanoyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
MOLECULAR FORMULA: C22H34N4O2
MOLECULAR WEIGHT: 386.53096
SMILES: CCN(CC)CC1CCCCN1CC(=O)N2CC(C(=O)NC3=CC=CC=C32)C
Structure:
CAS RN: 110215-65-1
CAS Name: cyanic acid [4-(2-phenylpropan-2-yl)phenyl] ester
OPENEYE Name: [4-(1-methyl-1-phenyl-ethyl)phenyl] cyanate
IUPAC Name: [4-(2-phenylpropan-2-yl)phenyl] cyanate
SYSTEMATIC NAME: [4-(2-phenylpropan-2-yl)phenyl] cyanate
MOLECULAR FORMULA: C16H15NO
MOLECULAR WEIGHT: 237.2964
SMILES: CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC#N
Structure:
CAS RN: 25109-04-0
CAS Name: 1,1,1-triethoxybutane
OPENEYE Name: 1,1,1-triethoxybutane
IUPAC Name: 1,1,1-triethoxybutane
SYSTEMATIC NAME: 1,1,1-triethoxybutane
MOLECULAR FORMULA: C10H22O3
MOLECULAR WEIGHT: 190.27988
SMILES: CCCC(OCC)(OCC)OCC
Structure:
CAS RN: 208576-39-0
CAS Name: 4-[[[4-[[[4-[[[[5-[[[5-[[(4,8-disulfo-1-naphthalenyl)amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]naphthalene-1,5-disulfonic
OPENEYE Name: 4-[[4-[[4-[[5-[[5-[(4,8-disulfo-1-naphthyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoylamino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid
IUPAC Name: 4-[[4-[[4-[[5-[[5-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid
SYSTEMATIC NAME: 4-[[4-[[4-[[5-[[5-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]naphthalene-1,5-disulfonic acid
MOLECULAR FORMULA: C45H40N10O17S4
MOLECULAR WEIGHT: 1121.1159
SMILES: CN1C=C(C=C1C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3S(=O)(=O)O)NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=C8C(=C(C=C7)S(=O)(=O)O)C=CC=C8S(=O)(=O)O)C)C
Structure:
CAS RN: 6681-15-8
CAS Name: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol chloride
OPENEYE Name: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol chloride
IUPAC Name: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol chloride
SYSTEMATIC NAME: 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol chloride
MOLECULAR FORMULA: C20H20ClNO4
MOLECULAR WEIGHT: 373.8301
SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[Cl-]
Structure:
CAS RN: 124187-81-1
CAS Name: 1-acetyl-4-oxo-2-phenyl-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-one
OPENEYE Name: 1-acetyl-4-oxo-2-phenyl-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-one
IUPAC Name: 1-acetyl-4-oxo-2-phenyl-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-one
SYSTEMATIC NAME: 1-ethanoyl-4-oxidanylidene-2-phenyl-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-one
MOLECULAR FORMULA: C14H14N2O3S
MOLECULAR WEIGHT: 290.33756
SMILES: CC(=O)N1C2=C(C(=O)N1C3=CC=CC=C3)S(=O)CCC2
Structure:
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