CAS RN: 30042-37-6
CAS Name: acetic acid [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-6,14-diox
OPENEYE Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetoxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-hydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[(1S,2S)-2-hydroxy-1-methyl-propyl]-3,5,7,9,11,13-hexameth
IUPAC Name: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetrad
SYSTEMATIC NAME: [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-methoxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-oxidanyl-2-[(2S,3S)-3-oxidanylbutan-2-yl]-6,14-bis(oxidanylide
MOLECULAR FORMULA: C42H72O16
MOLECULAR WEIGHT: 833.01148
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)[C@@H](C)[C@H](C)O)C)OC(=O)C)C)(C)O)C)O)OC
Structure:
CAS RN: 517-28-2
CAS Name: (6aS)-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,4,6a,9,10-pentol
OPENEYE Name: (6aS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
IUPAC Name: (6aS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
SYSTEMATIC NAME: (6aS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
MOLECULAR FORMULA: C16H14O6
MOLECULAR WEIGHT: 302.27876
SMILES: C1C2=CC(=C(C=C2C3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O
Structure:
CAS RN: 6451-67-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H21NO4
MOLECULAR WEIGHT: 339.38504
SMILES: CN1[C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
Structure:
CAS RN: 17134-17-7
CAS Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methyl-2-piperidinyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
OPENEYE Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methyl-2-piperidyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SYSTEMATIC NAME: (3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
MOLECULAR FORMULA: C27H47NO2
MOLECULAR WEIGHT: 417.66758
SMILES: C[C@H]1CC[C@H](NC1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O
Structure:
CAS RN: 231937-89-6
CAS Name: (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (2-methyl-4-oxo-3-prop-2-enyl-1-cyclopent-2-enyl) ester
OPENEYE Name: (3-allyl-2-methyl-4-oxo-cyclopent-2-en-1-yl) (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
IUPAC Name: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: (2-methyl-4-oxidanylidene-3-prop-2-enyl-cyclopent-2-en-1-yl) (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
MOLECULAR FORMULA: C19H26O3
MOLECULAR WEIGHT: 302.40794
SMILES: CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)CC=C
Structure:
CAS RN: 18649-93-9
CAS Name: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyl-2-oxiranyl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (5R,8S,9S,10S,11S,14R)-17-[(1R,3S)-3-[(2R)-3,3-dimethyloxiran-2-yl]-3-hydroxy-1-methyl-propyl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxidanyl-butan-2-yl]-4,4,8,10,14-pentamethyl-11-oxidanyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C30H48O4
MOLECULAR WEIGHT: 472.69972
SMILES: C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O
Structure:
CAS RN: 19885-10-0
CAS Name: (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(1R,3S,4R)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (5R,8S,9S,10S,11S,14R)-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-6-methyl-4,5,6-tris(oxidanyl)heptan-2-yl]-11-oxidanyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C30H50O5
MOLECULAR WEIGHT: 490.715
SMILES: C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
Structure:
CAS RN: 6795-23-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H12O7
MOLECULAR WEIGHT: 328.27298
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
Structure:
CAS RN: 51116-71-3
CAS Name: 6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
OPENEYE Name: 6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
IUPAC Name: 6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SYSTEMATIC NAME: 6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C20H17NO6
MOLECULAR WEIGHT: 367.35208
SMILES: CN1CCC2=CC3=C(C=C2[C@@H]1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Structure:
CAS RN: 6034-59-9
CAS Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
OPENEYE Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
IUPAC Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
SYSTEMATIC NAME: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
MOLECULAR FORMULA: C14H15Cl2N3
MOLECULAR WEIGHT: 296.195
SMILES: C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.Cl.[Cl-]
Structure:
CAS RN: 10597-46-3
CAS Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
OPENEYE Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
IUPAC Name: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
SYSTEMATIC NAME: 10-methylacridin-10-ium-3,6-diamine chloride hydrochloride
MOLECULAR FORMULA: C14H15Cl2N3
MOLECULAR WEIGHT: 296.195
SMILES: C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.Cl.[Cl-]
Structure:
CAS RN: 56008-46-9
CAS Name: N-[(2-iodophenyl)methyl]-N-methyl-2-phenylethanamine hydrochloride
OPENEYE Name: N-[(2-iodophenyl)methyl]-N-methyl-2-phenyl-ethanamine hydrochloride
IUPAC Name: N-[(2-iodophenyl)methyl]-N-methyl-2-phenylethanamine hydrochloride
SYSTEMATIC NAME: N-[(2-iodanylphenyl)methyl]-N-methyl-2-phenyl-ethanamine hydrochloride
MOLECULAR FORMULA: C16H19ClIN
MOLECULAR WEIGHT: 387.68623
SMILES: CN(CCC1=CC=CC=C1)CC2=CC=CC=C2I.Cl
Structure:
CAS RN: 56008-42-5
CAS Name: N-[(2-iodo-5-nitrophenyl)methyl]-1-phenylmethanamine hydrochloride
OPENEYE Name: N-[(2-iodo-5-nitro-phenyl)methyl]-1-phenyl-methanamine hydrochloride
IUPAC Name: N-[(2-iodo-5-nitrophenyl)methyl]-1-phenylmethanamine hydrochloride
SYSTEMATIC NAME: N-[(2-iodanyl-5-nitro-phenyl)methyl]-1-phenyl-methanamine hydrochloride
MOLECULAR FORMULA: C14H14ClIN2O2
MOLECULAR WEIGHT: 404.63063
SMILES: C1=CC=C(C=C1)CNCC2=C(C=CC(=C2)[N+](=O)[O-])I.Cl
Structure:
CAS RN: 56008-62-9
CAS Name: (3,5-dimethoxyphenyl)methanamine hydrochloride
OPENEYE Name: (3,5-dimethoxyphenyl)methanamine hydrochloride
IUPAC Name: (3,5-dimethoxyphenyl)methanamine hydrochloride
SYSTEMATIC NAME: (3,5-dimethoxyphenyl)methanamine hydrochloride
MOLECULAR FORMULA: C9H14ClNO2
MOLECULAR WEIGHT: 203.66596
SMILES: COC1=CC(=CC(=C1)CN)OC.Cl
Structure:
CAS RN: 618-56-4
CAS Name: 3,5-diaminobenzoic acid dihydrochloride
OPENEYE Name: 3,5-diaminobenzoic acid dihydrochloride
IUPAC Name: 3,5-diaminobenzoic acid dihydrochloride
SYSTEMATIC NAME: 3,5-bis(azanyl)benzoic acid dihydrochloride
MOLECULAR FORMULA: C7H10Cl2N2O2
MOLECULAR WEIGHT: 225.0725
SMILES: C1=C(C=C(C=C1N)N)C(=O)O.Cl.Cl
Structure:
CAS RN: 37610-56-3
CAS Name: 2,2-dichloro-1-(4-chlorophenyl)-1-propanol
OPENEYE Name: 2,2-dichloro-1-(4-chlorophenyl)propan-1-ol
IUPAC Name: 2,2-dichloro-1-(4-chlorophenyl)propan-1-ol
SYSTEMATIC NAME: 2,2-bis(chloranyl)-1-(4-chlorophenyl)propan-1-ol
MOLECULAR FORMULA: C9H9Cl3O
MOLECULAR WEIGHT: 239.52616
SMILES: CC(C(C1=CC=C(C=C1)Cl)O)(Cl)Cl
Structure:
CAS RN: 5959-29-5
CAS Name: (2S)-2-aminobutanoic acid hydrochloride
OPENEYE Name: (2S)-2-aminobutanoic acid hydrochloride
IUPAC Name: (2S)-2-aminobutanoic acid hydrochloride
SYSTEMATIC NAME: (2S)-2-azanylbutanoic acid hydrochloride
MOLECULAR FORMULA: C4H10ClNO2
MOLECULAR WEIGHT: 139.5807
SMILES: CC[C@@H](C(=O)O)N.Cl
Structure:
CAS RN: 58576-49-1
CAS Name: (2R)-2-amino-4-(methylthio)butanoic acid
OPENEYE Name: (2R)-2-amino-4-methylsulfanyl-butanoic acid
IUPAC Name: (2R)-2-amino-4-methylsulfanylbutanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-4-methylsulfanyl-butanoic acid
MOLECULAR FORMULA: C5H11NO2S
MOLECULAR WEIGHT: 148.212074
SMILES: CSCC[C@@H]([11C](=O)O)N
Structure:
CAS RN: 57508-48-2
CAS Name: 3-amino-3-iminopropanoic acid ethyl ester hydrochloride
OPENEYE Name: ethyl 3-amino-3-imino-propanoate hydrochloride
IUPAC Name: ethyl 3-amino-3-iminopropanoate hydrochloride
SYSTEMATIC NAME: ethyl 3-azanyl-3-azanylidene-propanoate hydrochloride
MOLECULAR FORMULA: C5H11ClN2O2
MOLECULAR WEIGHT: 166.60604
SMILES: CCOC(=O)CC(=N)N.Cl
Structure:
CAS RN: 14441-56-6
CAS Name: 2-phenyl-1-cyclohexanecarboxaldehyde
OPENEYE Name: 2-phenylcyclohexanecarbaldehyde
IUPAC Name: 2-phenylcyclohexane-1-carbaldehyde
SYSTEMATIC NAME: 2-phenylcyclohexane-1-carbaldehyde
MOLECULAR FORMULA: C13H16O
MOLECULAR WEIGHT: 188.26554
SMILES: C1CCC(C(C1)C=O)C2=CC=CC=C2
Structure:
CAS RN: 58187-55-6
CAS Name: 5-(dimethylamino)-1-(4-methylphenyl)sulfonyl-1-phenyl-3-pentanone hydrochloride
OPENEYE Name: 5-(dimethylamino)-1-phenyl-1-(p-tolylsulfonyl)pentan-3-one hydrochloride
IUPAC Name: 5-(dimethylamino)-1-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one hydrochloride
SYSTEMATIC NAME: 5-(dimethylamino)-1-(4-methylphenyl)sulfonyl-1-phenyl-pentan-3-one hydrochloride
MOLECULAR FORMULA: C20H26ClNO3S
MOLECULAR WEIGHT: 395.94334
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)CCN(C)C)C2=CC=CC=C2.Cl
Structure:
CAS RN: 84731-76-0
CAS Name: 4,7,7-trimethyl-3-(2-pyridinyl)-3-bicyclo[2.2.1]heptanol
OPENEYE Name: 1,7,7-trimethyl-2-(2-pyridyl)norbornan-2-ol
IUPAC Name: 4,7,7-trimethyl-3-pyridin-2-ylbicyclo[2.2.1]heptan-3-ol
SYSTEMATIC NAME: 4,7,7-trimethyl-3-pyridin-2-yl-bicyclo[2.2.1]heptan-3-ol
MOLECULAR FORMULA: C15H21NO
MOLECULAR WEIGHT: 231.33334
SMILES: CC1(C2CCC1(C(C2)(C3=CC=CC=N3)O)C)C
Structure:
CAS RN: 246047-72-3
CAS Name: [1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]-dichloro-(phenylmethylene)ruthenium; tricyclohexylphosphonium
OPENEYE Name: benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-ruthenium; tricyclohexylphosphonium
IUPAC Name: benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium; tricyclohexylphosphanium
SYSTEMATIC NAME: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-bis(chloranyl)-(phenylmethylidene)ruthenium; tricyclohexylphosphanium
MOLECULAR FORMULA: C46H66Cl2N2PRu+
MOLECULAR WEIGHT: 849.979401
SMILES: CC1=CC(=C(C(=C1)C)N2CCN(C2=[Ru](=CC3=CC=CC=C3)(Cl)Cl)C4=C(C=C(C=C4C)C)C)C.C1CCC(CC1)[PH+](C2CCCCC2)C3CCCCC3
Structure:
CAS RN: 287192-97-6
CAS Name: 4-ethynyl-1-piperidinecarboxylic acid tert-butyl ester
OPENEYE Name: tert-butyl 4-ethynylpiperidine-1-carboxylate
IUPAC Name: tert-butyl 4-ethynylpiperidine-1-carboxylate
SYSTEMATIC NAME: tert-butyl 4-ethynylpiperidine-1-carboxylate
MOLECULAR FORMULA: C12H19NO2
MOLECULAR WEIGHT: 209.28476
SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C#C
Structure:
CAS RN: 76790-04-0
CAS Name: (5Z)-6-oxo-5-(2-pyridinylhydrazinylidene)-2-naphthalenesulfonic acid
OPENEYE Name: (5Z)-6-oxo-5-(2-pyridylhydrazono)naphthalene-2-sulfonic acid
IUPAC Name: (5Z)-6-oxo-5-(pyridin-2-ylhydrazinylidene)naphthalene-2-sulfonic acid
SYSTEMATIC NAME: (5Z)-6-oxidanylidene-5-(pyridin-2-ylhydrazinylidene)naphthalene-2-sulfonic acid
MOLECULAR FORMULA: C15H11N3O4S
MOLECULAR WEIGHT: 329.33054
SMILES: C1=CC=NC(=C1)N/N=C\2/C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)O
Structure:
CAS RN: 181473-92-7
CAS Name: (5-chloro-2-methoxyphenyl)methanamine
OPENEYE Name: (5-chloro-2-methoxy-phenyl)methanamine
IUPAC Name: (5-chloro-2-methoxyphenyl)methanamine
SYSTEMATIC NAME: (5-chloranyl-2-methoxy-phenyl)methanamine
MOLECULAR FORMULA: C8H10ClNO
MOLECULAR WEIGHT: 171.6241
SMILES: COC1=C(C=C(C=C1)Cl)CN
Structure:
CAS RN: 238750-77-1
CAS Name: (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]-2-phenylacetic acid cyclopentyl ester
OPENEYE Name: cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-2-phenyl-acetate
IUPAC Name: cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetate
SYSTEMATIC NAME: cyclopentyl (2S)-2-[[(2R)-4-methyl-2-[(1S)-1-oxidanyl-2-(oxidanylamino)-2-oxidanylidene-ethyl]pentanoyl]amino]-2-phenyl-ethanoate
MOLECULAR FORMULA: C21H30N2O6
MOLECULAR WEIGHT: 406.4727
SMILES: CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC2CCCC2
Structure:
CAS RN: 234757-27-8
CAS Name: 1-(phenylmethyl)-3-[(triphenylmethyl)oxymethyl]-4-piperidinone
OPENEYE Name: 1-benzyl-3-(trityloxymethyl)piperidin-4-one
IUPAC Name: 1-benzyl-3-(trityloxymethyl)piperidin-4-one
SYSTEMATIC NAME: 1-(phenylmethyl)-3-[(triphenylmethyl)oxymethyl]piperidin-4-one
MOLECULAR FORMULA: C32H31NO2
MOLECULAR WEIGHT: 461.59404
SMILES: C1CN(CC(C1=O)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5
Structure:
CAS RN: 26946-37-2
CAS Name: barium(2+); dioxido(oxo)phosphonium
OPENEYE Name: barium(2+); dioxido(oxo)phosphonium
IUPAC Name: barium(2+); dioxido(oxo)phosphanium
SYSTEMATIC NAME: barium(2+); bis(oxidanidyl)-oxidanylidene-phosphanium
MOLECULAR FORMULA: BaO3P+
MOLECULAR WEIGHT: 216.298961
SMILES: [O-][P+](=O)[O-].[Ba+2]
Structure:
CAS RN: 315208-17-4
CAS Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylthio)-5-(2-pyrazinylmethylamino)-3-pyrazolecarbonitrile
OPENEYE Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyrazin-2-ylmethylamino)pyrazole-3-carbonitrile
IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyrazin-2-ylmethylamino)pyrazole-3-carbonitrile
SYSTEMATIC NAME: 1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-4-(fluoranylmethylsulfanyl)-5-(pyrazin-2-ylmethylamino)pyrazole-3-carbonitrile
MOLECULAR FORMULA: C17H10Cl2F4N6S
MOLECULAR WEIGHT: 477.266113
SMILES: C1=CN=C(C=N1)CNC2=C(C(=NN2C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)C#N)SCF
Structure:
CAS RN: 205535-92-8
CAS Name: N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
IUPAC Name: benzyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
SYSTEMATIC NAME: (phenylmethyl) N-[2-[2-(2-hydroxyethyloxy)ethoxy]ethyl]carbamate
MOLECULAR FORMULA: C14H21NO5
MOLECULAR WEIGHT: 283.32024
SMILES: C1=CC=C(C=C1)COC(=O)NCCOCCOCCO
Structure:
CAS RN: 102207-02-3
CAS Name: 1-methyl-8-nitro-9H-pyrido[3,4-b]indole
OPENEYE Name: 1-methyl-8-nitro-9H-pyrido[3,4-b]indole
IUPAC Name: 1-methyl-8-nitro-9H-pyrido[3,4-b]indole
SYSTEMATIC NAME: 1-methyl-8-nitro-9H-pyrido[3,4-b]indole
MOLECULAR FORMULA: C12H9N3O2
MOLECULAR WEIGHT: 227.21876
SMILES: CC1=NC=CC2=C1NC3=C2C=CC=C3[N+](=O)[O-]
Structure:
CAS RN: 220340-67-0
CAS Name: 5-bromo-2-hydroxybenzoic acid prop-2-enyl ester
OPENEYE Name: allyl 5-bromo-2-hydroxy-benzoate
IUPAC Name: prop-2-enyl 5-bromo-2-hydroxybenzoate
SYSTEMATIC NAME: prop-2-enyl 5-bromanyl-2-oxidanyl-benzoate
MOLECULAR FORMULA: C10H9BrO3
MOLECULAR WEIGHT: 257.08066
SMILES: C=CCOC(=O)C1=C(C=CC(=C1)Br)O
Structure:
CAS RN: 87647-00-5
CAS Name: 2,6-dimethyl-4-pyridinecarbonyl chloride
OPENEYE Name: 2,6-dimethylpyridine-4-carbonyl chloride
IUPAC Name: 2,6-dimethylpyridine-4-carbonyl chloride
SYSTEMATIC NAME: 2,6-dimethylpyridine-4-carbonyl chloride
MOLECULAR FORMULA: C8H8ClNO
MOLECULAR WEIGHT: 169.60822
SMILES: CC1=CC(=CC(=N1)C)C(=O)Cl
Structure:
CAS RN: 405230-97-9
CAS Name: 4-chloro-7-fluoro-3H-imidazo[4,5-c]pyridine
OPENEYE Name: 4-chloro-7-fluoro-3H-imidazo[4,5-c]pyridine
IUPAC Name: 4-chloro-7-fluoro-3H-imidazo[4,5-c]pyridine
SYSTEMATIC NAME: 4-chloranyl-7-fluoranyl-3H-imidazo[4,5-c]pyridine
MOLECULAR FORMULA: C6H3ClFN3
MOLECULAR WEIGHT: 171.559523
SMILES: C1=C(C2=C(C(=N1)Cl)NC=N2)F
Structure:
CAS RN: 93859-01-9
CAS Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole chloride
OPENEYE Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole chloride
IUPAC Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole chloride
SYSTEMATIC NAME: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole chloride
MOLECULAR FORMULA: C22H23ClN2S2
MOLECULAR WEIGHT: 415.01442
SMILES: CCN\1C2=CC=CC=C2S/C1=C\C(=C\C3=[N+](C4=CC=CC=C4S3)CC)\C.[Cl-]
Structure:
CAS RN: 938-39-6
CAS Name: 4-bromo-1H-quinolin-2-one
OPENEYE Name: 4-bromo-1H-quinolin-2-one
IUPAC Name: 4-bromo-1H-quinolin-2-one
SYSTEMATIC NAME: 4-bromanyl-1H-quinolin-2-one
MOLECULAR FORMULA: C9H6BrNO
MOLECULAR WEIGHT: 224.05404
SMILES: C1=CC=C2C(=C1)C(=CC(=O)N2)Br
Structure:
CAS RN: 1006-07-1
CAS Name: ethyl-dimethyl-phenylammonium iodide
OPENEYE Name: ethyl-dimethyl-phenyl-ammonium iodide
IUPAC Name: ethyl-dimethyl-phenylazanium iodide
SYSTEMATIC NAME: ethyl-dimethyl-phenyl-azanium iodide
MOLECULAR FORMULA: C10H16IN
MOLECULAR WEIGHT: 277.14521
SMILES: CC[N+](C)(C)C1=CC=CC=C1.[I-]
Structure:
CAS RN: 420820-65-1
CAS Name: 2-(3-bromo-1-azetidinyl)acetonitrile
OPENEYE Name: 2-(3-bromoazetidin-1-yl)acetonitrile
IUPAC Name: 2-(3-bromoazetidin-1-yl)acetonitrile
SYSTEMATIC NAME: 2-(3-bromanylazetidin-1-yl)ethanenitrile
MOLECULAR FORMULA: C5H7BrN2
MOLECULAR WEIGHT: 175.02648
SMILES: C1C(CN1CC#N)Br
Structure:
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