CAS RN: 53-27-0
CAS Name: (1-hydroxy-1-phosphonooctyl)phosphonic acid
OPENEYE Name: (1-hydroxy-1-phosphono-octyl)phosphonic acid
IUPAC Name: (1-hydroxy-1-phosphonooctyl)phosphonic acid
SYSTEMATIC NAME: (1-oxidanyl-1-phosphono-octyl)phosphonic acid
MOLECULAR FORMULA: C8H20O7P2
MOLECULAR WEIGHT: 290.187722
SMILES: CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 53019-19-5
CAS Name: (1-hydroxy-1-phosphonooctyl)phosphonic acid
OPENEYE Name: (1-hydroxy-1-phosphono-octyl)phosphonic acid
IUPAC Name: (1-hydroxy-1-phosphonooctyl)phosphonic acid
SYSTEMATIC NAME: (1-oxidanyl-1-phosphono-octyl)phosphonic acid
MOLECULAR FORMULA: C8H20O7P2
MOLECULAR WEIGHT: 290.187722
SMILES: CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 32759-84-5
CAS Name: [(octylamino)-phosphonomethyl]phosphonic acid hydrochloride
OPENEYE Name: [(octylamino)-phosphono-methyl]phosphonic acid hydrochloride
IUPAC Name: [(octylamino)-phosphonomethyl]phosphonic acid hydrochloride
SYSTEMATIC NAME: [(octylamino)-phosphono-methyl]phosphonic acid hydrochloride
MOLECULAR FORMULA: C9H24ClNO6P2
MOLECULAR WEIGHT: 339.690482
SMILES: CCCCCCCCNC(P(=O)(O)O)P(=O)(O)O.Cl
Structure:
CAS RN: 118447-96-4
CAS Name: [(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid
OPENEYE Name: [(1,3-benzothiazol-2-ylamino)-phosphono-methyl]phosphonic acid
IUPAC Name: [(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [(1,3-benzothiazol-2-ylamino)-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C8H10N2O6P2S
MOLECULAR WEIGHT: 324.187322
SMILES: C1=CC=C2C(=C1)N=C(S2)NC(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 67827-61-6
CAS Name: [1-azepanyl(phosphono)methyl]phosphonic acid
OPENEYE Name: [azepan-1-yl(phosphono)methyl]phosphonic acid
IUPAC Name: [azepan-1-yl(phosphono)methyl]phosphonic acid
SYSTEMATIC NAME: [azepan-1-yl(phosphono)methyl]phosphonic acid
MOLECULAR FORMULA: C7H17NO6P2
MOLECULAR WEIGHT: 273.160502
SMILES: C1CCCN(CC1)C(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 70715-09-2
CAS Name: [[(5-chloro-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
OPENEYE Name: [[(5-chloro-2-pyridyl)amino]-phosphono-methyl]phosphonic acid
IUPAC Name: [[(5-chloropyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [[(5-chloranylpyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C6H9ClN2O6P2
MOLECULAR WEIGHT: 302.545982
SMILES: C1=CC(=NC=C1Cl)NC(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 7149-81-7
CAS Name: [(heptylamino)-phosphonomethyl]phosphonic acid
OPENEYE Name: [(heptylamino)-phosphono-methyl]phosphonic acid
IUPAC Name: [(heptylamino)-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [(heptylamino)-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C8H21NO6P2
MOLECULAR WEIGHT: 289.202962
SMILES: CCCCCCCNC(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 3275-87-4
CAS Name: [diethylamino(phosphono)methyl]phosphonic acid
OPENEYE Name: [diethylamino(phosphono)methyl]phosphonic acid
IUPAC Name: [diethylamino(phosphono)methyl]phosphonic acid
SYSTEMATIC NAME: [diethylamino(phosphono)methyl]phosphonic acid
MOLECULAR FORMULA: C5H15NO6P2
MOLECULAR WEIGHT: 247.123222
SMILES: CCN(CC)C(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 3275-73-8
CAS Name: [(cyclohexylamino)-phosphonomethyl]phosphonic acid
OPENEYE Name: [(cyclohexylamino)-phosphono-methyl]phosphonic acid
IUPAC Name: [(cyclohexylamino)-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [(cyclohexylamino)-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C7H17NO6P2
MOLECULAR WEIGHT: 273.160502
SMILES: C1CCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 70715-07-0
CAS Name: [[(6-methyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
OPENEYE Name: [[(6-methyl-2-pyridyl)amino]-phosphono-methyl]phosphonic acid
IUPAC Name: [[(6-methylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [[(6-methylpyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C7H12N2O6P2
MOLECULAR WEIGHT: 282.127502
SMILES: CC1=NC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 58109-34-5
CAS Name: (1-hydroxy-1-phosphonopentyl)phosphonic acid
OPENEYE Name: (1-hydroxy-1-phosphono-pentyl)phosphonic acid
IUPAC Name: (1-hydroxy-1-phosphonopentyl)phosphonic acid
SYSTEMATIC NAME: (1-oxidanyl-1-phosphono-pentyl)phosphonic acid
MOLECULAR FORMULA: C5H14O7P2
MOLECULAR WEIGHT: 248.107982
SMILES: CCCCC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 180922-71-8
CAS Name: 2-chloro-3-formyl-1-indolecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 2-chloro-3-formyl-indole-1-carboxylate
IUPAC Name: tert-butyl 2-chloro-3-formylindole-1-carboxylate
SYSTEMATIC NAME: tert-butyl 2-chloranyl-3-methanoyl-indole-1-carboxylate
MOLECULAR FORMULA: C14H14ClNO3
MOLECULAR WEIGHT: 279.71886
SMILES: CC(C)(C)OC(=O)N1C2=CC=CC=C2C(=C1Cl)C=O
Structure:
CAS RN: 99341-77-2
CAS Name: benzoic acid [3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)-2-oxolanyl]methyl ester
OPENEYE Name: [3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)tetrahydrofuran-2-yl]methyl benzoate
IUPAC Name: [3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
SYSTEMATIC NAME: [3,5-bis(phenylcarbonyloxy)-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
MOLECULAR FORMULA: C27H21F3O10S
MOLECULAR WEIGHT: 594.50985
SMILES: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC=CC=C3)OS(=O)(=O)C(F)(F)F)OC(=O)C4=CC=CC=C4
Structure:
CAS RN: 16096-98-3
CAS Name: (4S,5R)-dithiane-4,5-diol
OPENEYE Name: (4S,5R)-dithiane-4,5-diol
IUPAC Name: (4S,5R)-dithiane-4,5-diol
SYSTEMATIC NAME: (4S,5R)-1,2-dithiane-4,5-diol
MOLECULAR FORMULA: C4H8O2S2
MOLECULAR WEIGHT: 152.23512
SMILES: C1[C@H]([C@H](CSS1)O)O
Structure:
CAS RN: 110117-83-4
CAS Name: (2R)-2-amino-3-(1-methyl-3-indolyl)propanoic acid
OPENEYE Name: (2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid
IUPAC Name: (2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid
MOLECULAR FORMULA: C12H14N2O2
MOLECULAR WEIGHT: 218.25176
SMILES: CN1C=C(C2=CC=CC=C21)C[C@H](C(=O)O)N
Structure:
CAS RN: 119171-73-2
CAS Name: 2-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-methoxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester; 3-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-methoxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dime
OPENEYE Name: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate; [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
IUPAC Name: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate; [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SYSTEMATIC NAME: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxy-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylbutanoate; [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-methoxy-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanyliden
MOLECULAR FORMULA: C58H84N4O18
MOLECULAR WEIGHT: 1125.30356
SMILES: CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)OC)C)OC(=O)CC(C)C.CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)OC)C)OC(=O)C(C)CC
Structure:
CAS RN: 51541-77-6
CAS Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
OPENEYE Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
IUPAC Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
SYSTEMATIC NAME: (2S)-2-pentyl-2,3-dihydropyran-6-one
MOLECULAR FORMULA: C10H16O2
MOLECULAR WEIGHT: 168.23284
SMILES: CCCCC[C@H]1CC=CC(=O)O1
Structure:
CAS RN: 51154-96-2
CAS Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
OPENEYE Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
IUPAC Name: (2S)-2-pentyl-2,3-dihydropyran-6-one
SYSTEMATIC NAME: (2S)-2-pentyl-2,3-dihydropyran-6-one
MOLECULAR FORMULA: C10H16O2
MOLECULAR WEIGHT: 168.23284
SMILES: CCCCC[C@H]1CC=CC(=O)O1
Structure:
CAS RN: 5735-41-1
CAS Name: 1-hydroxy-3H-2,1-benzoxaborole
OPENEYE Name: 1-hydroxy-3H-2,1-benzoxaborole
IUPAC Name: 1-hydroxy-3H-2,1-benzoxaborole
SYSTEMATIC NAME: 1-oxidanyl-3H-2,1-benzoxaborole
MOLECULAR FORMULA: C7H7BO2
MOLECULAR WEIGHT: 133.94028
SMILES: B1(C2=CC=CC=C2CO1)O
Structure:
CAS RN: 1038-28-4
CAS Name: [2-[[di(propan-2-yl)amino]-oxomethyl]phenyl]boronic acid
OPENEYE Name: [2-(diisopropylcarbamoyl)phenyl]boronic acid
IUPAC Name: [2-[di(propan-2-yl)carbamoyl]phenyl]boronic acid
SYSTEMATIC NAME: [2-[di(propan-2-yl)carbamoyl]phenyl]boronic acid
MOLECULAR FORMULA: C13H20BNO3
MOLECULAR WEIGHT: 249.1138
SMILES: B(C1=CC=CC=C1C(=O)N(C(C)C)C(C)C)(O)O
Structure:
CAS RN: 209799-67-7
CAS Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one hydrochloride
OPENEYE Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one hydrochloride
IUPAC Name: 7-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one hydrochloride
SYSTEMATIC NAME: 7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one hydrochloride
MOLECULAR FORMULA: C11H15ClN4O4
MOLECULAR WEIGHT: 302.7142
SMILES: C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)CO)O)O.Cl
Structure:
CAS RN: 653-45-2
CAS Name: 1-(2-amino-2-oxoethyl)-4H-pyridine-3-carboxamide
OPENEYE Name: 1-(2-amino-2-oxo-ethyl)-4H-pyridine-3-carboxamide
IUPAC Name: 1-(2-amino-2-oxoethyl)-4H-pyridine-3-carboxamide
SYSTEMATIC NAME: 1-(2-azanyl-2-oxidanylidene-ethyl)-4H-pyridine-3-carboxamide
MOLECULAR FORMULA: C8H11N3O2
MOLECULAR WEIGHT: 181.19184
SMILES: C1C=CN(C=C1C(=O)N)CC(=O)N
Structure:
CAS RN: 6209-44-5
CAS Name: 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester
OPENEYE Name: ethyl 2-amino-5-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
IUPAC Name: ethyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SYSTEMATIC NAME: ethyl 2-azanyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
MOLECULAR FORMULA: C12H17NO2S
MOLECULAR WEIGHT: 239.33388
SMILES: CCOC(=O)C1=C(SC2=C1CC(CC2)C)N
Structure:
CAS RN: 55837-20-2
CAS Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4-quinazolinone
OPENEYE Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
IUPAC Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
SYSTEMATIC NAME: 7-bromanyl-6-chloranyl-3-[2-oxidanylidene-3-[(2S,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
MOLECULAR FORMULA: C16H17BrClN3O3
MOLECULAR WEIGHT: 414.68148
SMILES: C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
Structure:
CAS RN: 64924-67-0
CAS Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4-quinazolinone hydrobromide
OPENEYE Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one hydrobromide
IUPAC Name: 7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one hydrobromide
SYSTEMATIC NAME: 7-bromanyl-6-chloranyl-3-[2-oxidanylidene-3-[(2S,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one hydrobromide
MOLECULAR FORMULA: C16H18Br2ClN3O3
MOLECULAR WEIGHT: 495.59342
SMILES: C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br
Structure:
CAS RN: 15481-45-5
CAS Name: N-[1-(3,4-dihydroxy-5-methyl-2-oxolanyl)-5-fluoro-2-oxo-4-pyrimidinyl]carbamic acid pentyl ester
OPENEYE Name: pentyl N-[1-(3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate
IUPAC Name: pentyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
SYSTEMATIC NAME: pentyl N-[5-fluoranyl-1-[5-methyl-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]carbamate
MOLECULAR FORMULA: C15H22FN3O6
MOLECULAR WEIGHT: 359.350083
SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O
Structure:
CAS RN: 30768-55-9
CAS Name: 1-(2-hydroxyethylamino)-3-methyl-4-pyrido[1,2-a]benzimidazolecarbonitrile
OPENEYE Name: 1-(2-hydroxyethylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile
IUPAC Name: 1-(2-hydroxyethylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SYSTEMATIC NAME: 1-(2-hydroxyethylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile
MOLECULAR FORMULA: C15H14N4O
MOLECULAR WEIGHT: 266.29786
SMILES: CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCO)C#N
Structure:
CAS RN: 75139-47-8
CAS Name: 1,5-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
OPENEYE Name: 1,5-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
IUPAC Name: 1,5-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SYSTEMATIC NAME: 1,5-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
MOLECULAR FORMULA: C12H14N4
MOLECULAR WEIGHT: 214.26636
SMILES: CC1CC2=NN=C(N2C3=CC=CC=C3N1)C
Structure:
CAS RN: 96753-93-4
CAS Name: N-[6-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester
OPENEYE Name: methyl N-[6-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]carbamate
IUPAC Name: methyl N-[6-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]carbamate
SYSTEMATIC NAME: methyl N-[6-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]carbamate
MOLECULAR FORMULA: C18H16N6O5
MOLECULAR WEIGHT: 396.35684
SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC4=C(C=C3)N=C(N4)NC(=O)OC
Structure:
CAS RN: 73494-22-1
CAS Name: (6S,9R,10S)-3,10-dibromo-4-chloro-3,11,11-trimethyl-7-methylene-9-spiro[5.5]undecanol
OPENEYE Name: (6S,9R,10S)-3,10-dibromo-4-chloro-3,11,11-trimethyl-7-methylene-spiro[5.5]undecan-9-ol
IUPAC Name: (6S,9R,10S)-3,10-dibromo-4-chloro-3,11,11-trimethyl-7-methylidenespiro[5.5]undecan-9-ol
SYSTEMATIC NAME: (6S,9R,10S)-3,10-bis(bromanyl)-4-chloranyl-3,11,11-trimethyl-7-methylidene-spiro[5.5]undecan-9-ol
MOLECULAR FORMULA: C15H23Br2ClO
MOLECULAR WEIGHT: 414.60352
SMILES: CC1([C@@H]([C@@H](CC(=C)[C@@]12CCC(C(C2)Cl)(C)Br)O)Br)C
Structure:
CAS RN: 1803-57-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H19NO4
MOLECULAR WEIGHT: 289.32636
SMILES: C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@@H]([C@@H]1O)O
Structure:
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