CAS RN: 31282-04-9
CAS Name: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
OPENEYE Name: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexoxy]-6'-(1-amino-2-hydroxy-ethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-3',4',5',7-tetrol
IUPAC Name: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
SYSTEMATIC NAME: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-5-(methylamino)-2,6-bis(oxidanyl)cyclohexyl]oxy-6'-(1-azanyl-2-oxidanyl-ethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
MOLECULAR FORMULA: C20H37N3O13
MOLECULAR WEIGHT: 527.52008
SMILES: CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N
Structure:
CAS RN: 427-28-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H40O4
MOLECULAR WEIGHT: 428.6041
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Structure:
CAS RN: 3693-39-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H29Cl2FO5
MOLECULAR WEIGHT: 487.388463
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl
Structure:
CAS RN: 7008-26-6
CAS Name: (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9R,10S,11S,13S,14S,17R)-9,11-bis(chloranyl)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H26Cl2O4
MOLECULAR WEIGHT: 413.33474
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)Cl)Cl
Structure:
CAS RN: 53-18-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C39H53N3O9
MOLECULAR WEIGHT: 707.85282
SMILES: CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1[C@H]4C[C@H]5[C@H](C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3
Structure:
CAS RN: 71963-77-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H26O5
MOLECULAR WEIGHT: 298.37464
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC)C
Structure:
CAS RN: 23109-05-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C39H54N10O14S
MOLECULAR WEIGHT: 918.96966
SMILES: CCC(C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)C(C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O
Structure:
CAS RN: 3663-24-9
CAS Name: 5-butyl-2H-benzotriazole
OPENEYE Name: 5-butyl-2H-benzotriazole
IUPAC Name: 5-butyl-2H-benzotriazole
SYSTEMATIC NAME: 5-butyl-2H-benzotriazole
MOLECULAR FORMULA: C10H13N3
MOLECULAR WEIGHT: 175.23032
SMILES: CCCCC1=CC2=NNN=C2C=C1
Structure:
CAS RN: 103999-78-6
CAS Name: 5-chloro-2-fluoro-3-pyridinamine
OPENEYE Name: 5-chloro-2-fluoro-pyridin-3-amine
IUPAC Name: 5-chloro-2-fluoropyridin-3-amine
SYSTEMATIC NAME: 5-chloranyl-2-fluoranyl-pyridin-3-amine
MOLECULAR FORMULA: C5H4ClFN2
MOLECULAR WEIGHT: 146.550063
SMILES: C1=C(C(=NC=C1Cl)F)N
Structure:
CAS RN: 84639-84-9
CAS Name: 7-hydroxy-1H-indole-2-carboxylic acid
OPENEYE Name: 7-hydroxy-1H-indole-2-carboxylic acid
IUPAC Name: 7-hydroxy-1H-indole-2-carboxylic acid
SYSTEMATIC NAME: 7-oxidanyl-1H-indole-2-carboxylic acid
MOLECULAR FORMULA: C9H7NO3
MOLECULAR WEIGHT: 177.15678
SMILES: C1=CC2=C(C(=C1)O)NC(=C2)C(=O)O
Structure:
CAS RN: 16438-42-9
CAS Name: 2-amino-N-(2-amino-2-oxoethyl)acetamide hydrochloride
OPENEYE Name: 2-amino-N-(2-amino-2-oxo-ethyl)acetamide hydrochloride
IUPAC Name: 2-amino-N-(2-amino-2-oxoethyl)acetamide hydrochloride
SYSTEMATIC NAME: 2-azanyl-N-(2-azanyl-2-oxidanylidene-ethyl)ethanamide hydrochloride
MOLECULAR FORMULA: C4H10ClN3O2
MOLECULAR WEIGHT: 167.5941
SMILES: C(C(=O)NCC(=O)N)N.Cl
Structure:
CAS RN: 53535-35-6
CAS Name: 2,2,3,4,5,5,6,6-octachloro-1-cyclohex-3-enone
OPENEYE Name: 2,2,3,4,5,5,6,6-octachlorocyclohex-3-en-1-one
IUPAC Name: 2,2,3,4,5,5,6,6-octachlorocyclohex-3-en-1-one
SYSTEMATIC NAME: 2,2,3,4,5,5,6,6-octakis(chloranyl)cyclohex-3-en-1-one
MOLECULAR FORMULA: C6Cl8O
MOLECULAR WEIGHT: 371.6876
SMILES: C1(=C(C(C(C(=O)C1(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl
Structure:
CAS RN: 124276-61-5
CAS Name: 1-[4-(trifluoromethyl)phenyl]-1-cyclopropanecarbonitrile
OPENEYE Name: 1-[4-(trifluoromethyl)phenyl]cyclopropanecarbonitrile
IUPAC Name: 1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile
SYSTEMATIC NAME: 1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile
MOLECULAR FORMULA: C11H8F3N
MOLECULAR WEIGHT: 211.18313
SMILES: C1CC1(C#N)C2=CC=C(C=C2)C(F)(F)F
Structure:
CAS RN: 936643-80-0
CAS Name: 2-(chloromethyl)pyrimidine hydrochloride
OPENEYE Name: 2-(chloromethyl)pyrimidine hydrochloride
IUPAC Name: 2-(chloromethyl)pyrimidine hydrochloride
SYSTEMATIC NAME: 2-(chloromethyl)pyrimidine hydrochloride
MOLECULAR FORMULA: C5H6Cl2N2
MOLECULAR WEIGHT: 165.02054
SMILES: C1=CN=C(N=C1)CCl.Cl
Structure:
CAS RN: 126050-54-2
CAS Name: 1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocin
OPENEYE Name: 1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
IUPAC Name: 1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
SYSTEMATIC NAME: 1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
MOLECULAR FORMULA: C37H59O3P
MOLECULAR WEIGHT: 582.836321
SMILES: CCCCC(CC)COP1OC2=C(C=C(C=C2CC3=CC(=CC(=C3O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Structure:
CAS RN: 15574-09-1
CAS Name: ammonium butanedioate
OPENEYE Name: ammonium butanedioate
IUPAC Name: azanium butanedioate
SYSTEMATIC NAME: azanium butanedioate
MOLECULAR FORMULA: C4H8NO4-
MOLECULAR WEIGHT: 134.11062
SMILES: C(CC(=O)[O-])C(=O)[O-].[NH4+]
Structure:
CAS RN: 83962-20-3
CAS Name: N-ethylcarbamodithioic acid butyl ester
OPENEYE Name: butyl N-ethylcarbamodithioate
IUPAC Name: butyl N-ethylcarbamodithioate
SYSTEMATIC NAME: butyl N-ethylcarbamodithioate
MOLECULAR FORMULA: C7H15NS2
MOLECULAR WEIGHT: 177.3307
SMILES: CCCCSC(=S)NCC
Structure:
CAS RN: 138716-55-9
CAS Name: (E)-3-(dimethylamino)-2-[(3,4-dimethylphenyl)-oxomethyl]-2-propenenitrile
OPENEYE Name: (E)-3-(dimethylamino)-2-(3,4-dimethylbenzoyl)prop-2-enenitrile
IUPAC Name: (E)-3-(dimethylamino)-2-(3,4-dimethylbenzoyl)prop-2-enenitrile
SYSTEMATIC NAME: (E)-3-(dimethylamino)-2-(3,4-dimethylphenyl)carbonyl-prop-2-enenitrile
MOLECULAR FORMULA: C14H16N2O
MOLECULAR WEIGHT: 228.28964
SMILES: CC1=C(C=C(C=C1)C(=O)/C(=C/N(C)C)/C#N)C
Structure:
CAS RN: 28228-78-6
CAS Name: (2-oxo-3-oxolanyl)-triphenylphosphonium bromide
OPENEYE Name: (2-oxotetrahydrofuran-3-yl)-triphenyl-phosphonium bromide
IUPAC Name: (2-oxooxolan-3-yl)-triphenylphosphanium bromide
SYSTEMATIC NAME: (2-oxidanylideneoxolan-3-yl)-triphenyl-phosphanium bromide
MOLECULAR FORMULA: C22H20BrO2P
MOLECULAR WEIGHT: 427.270761
SMILES: C1COC(=O)C1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
Structure:
CAS RN: 3338-22-5
CAS Name: 2-(propan-2-ylamino)acetic acid hydrochloride
OPENEYE Name: 2-(isopropylamino)acetic acid hydrochloride
IUPAC Name: 2-(propan-2-ylamino)acetic acid hydrochloride
SYSTEMATIC NAME: 2-(propan-2-ylamino)ethanoic acid hydrochloride
MOLECULAR FORMULA: C5H12ClNO2
MOLECULAR WEIGHT: 153.60728
SMILES: CC(C)NCC(=O)O.Cl
Structure:
CAS RN: 94291-73-3
CAS Name: N'-ethyl-N'-(3-methylphenyl)methanediamine
OPENEYE Name: N'-ethyl-N'-(m-tolyl)methanediamine
IUPAC Name: N'-ethyl-N'-(3-methylphenyl)methanediamine
SYSTEMATIC NAME: N'-ethyl-N'-(3-methylphenyl)methanediamine
MOLECULAR FORMULA: C10H16N2
MOLECULAR WEIGHT: 164.24744
SMILES: CCN(CN)C1=CC=CC(=C1)C
Structure:
CAS RN: 31863-82-8
CAS Name: 1-(4,4-dimethyl-1-piperazin-4-iumyl)-1-hexadecanone iodide
OPENEYE Name: 1-(4,4-dimethylpiperazin-4-ium-1-yl)hexadecan-1-one iodide
IUPAC Name: 1-(4,4-dimethylpiperazin-4-ium-1-yl)hexadecan-1-one iodide
SYSTEMATIC NAME: 1-(4,4-dimethylpiperazin-4-ium-1-yl)hexadecan-1-one iodide
MOLECULAR FORMULA: C22H45IN2O
MOLECULAR WEIGHT: 480.50997
SMILES: CCCCCCCCCCCCCCCC(=O)N1CC[N+](CC1)(C)C.[I-]
Structure:
CAS RN: 93920-22-0
CAS Name: 16-methyl-1-(4-morpholinyl)-1-heptadecanone
OPENEYE Name: 16-methyl-1-morpholino-heptadecan-1-one
IUPAC Name: 16-methyl-1-morpholin-4-ylheptadecan-1-one
SYSTEMATIC NAME: 16-methyl-1-morpholin-4-yl-heptadecan-1-one
MOLECULAR FORMULA: C22H43NO2
MOLECULAR WEIGHT: 353.58232
SMILES: CC(C)CCCCCCCCCCCCCCC(=O)N1CCOCC1
Structure:
CAS RN: 114119-97-0
CAS Name: 2,5,7,7-tetramethyloctanal
OPENEYE Name: 2,5,7,7-tetramethyloctanal
IUPAC Name: 2,5,7,7-tetramethyloctanal
SYSTEMATIC NAME: 2,5,7,7-tetramethyloctanal
MOLECULAR FORMULA: C12H24O
MOLECULAR WEIGHT: 184.31836
SMILES: CC(CCC(C)C=O)CC(C)(C)C
Structure:
CAS RN: 5513-66-6
CAS Name: 4-amino-2-piperidinone
OPENEYE Name: 4-aminopiperidin-2-one
IUPAC Name: 4-aminopiperidin-2-one
SYSTEMATIC NAME: 4-azanylpiperidin-2-one
MOLECULAR FORMULA: C5H10N2O
MOLECULAR WEIGHT: 114.1457
SMILES: C1CNC(=O)CC1N
Structure:
CAS RN: 36821-73-5
CAS Name: O-[(3,5-dimethyl-4-isoxazolyl)methyl]hydroxylamine hydrochloride
OPENEYE Name: O-[(3,5-dimethylisoxazol-4-yl)methyl]hydroxylamine hydrochloride
IUPAC Name: O-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]hydroxylamine hydrochloride
SYSTEMATIC NAME: O-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]hydroxylamine hydrochloride
MOLECULAR FORMULA: C6H11ClN2O2
MOLECULAR WEIGHT: 178.61674
SMILES: CC1=C(C(=NO1)C)CON.Cl
Structure:
CAS RN: 34773-51-8
CAS Name: 1-(5-bromo-2-thiophenyl)-2,2,2-trifluoroethanone
OPENEYE Name: 1-(5-bromo-2-thienyl)-2,2,2-trifluoro-ethanone
IUPAC Name: 1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethanone
SYSTEMATIC NAME: 1-(5-bromanylthiophen-2-yl)-2,2,2-tris(fluoranyl)ethanone
MOLECULAR FORMULA: C6H2BrF3OS
MOLECULAR WEIGHT: 259.04369
SMILES: C1=C(SC(=C1)Br)C(=O)C(F)(F)F
Structure:
CAS RN: 15578-32-2
CAS Name: tin(4+) tetraphosphate
OPENEYE Name: tristannic tetraphosphate
IUPAC Name: tin(4+) tetraphosphate
SYSTEMATIC NAME: tin(4+) tetraphosphate
MOLECULAR FORMULA: O16P4Sn3
MOLECULAR WEIGHT: 736.015444
SMILES: [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Sn+4].[Sn+4].[Sn+4]
Structure:
CAS RN: 59215-38-2
CAS Name: 4-(1-piperazinyl)-2-pyrimidinamine
OPENEYE Name: 4-piperazin-1-ylpyrimidin-2-amine
IUPAC Name: 4-piperazin-1-ylpyrimidin-2-amine
SYSTEMATIC NAME: 4-piperazin-1-ylpyrimidin-2-amine
MOLECULAR FORMULA: C8H13N5
MOLECULAR WEIGHT: 179.22232
SMILES: C1CN(CCN1)C2=NC(=NC=C2)N
Structure:
CAS RN: 5469-13-6
CAS Name: 1-(2-phenylethyl)quinolin-1-ium bromide
OPENEYE Name: 1-(2-phenylethyl)quinolin-1-ium bromide
IUPAC Name: 1-(2-phenylethyl)quinolin-1-ium bromide
SYSTEMATIC NAME: 1-(2-phenylethyl)quinolin-1-ium bromide
MOLECULAR FORMULA: C17H16BrN
MOLECULAR WEIGHT: 314.21964
SMILES: C1=CC=C(C=C1)CC[N+]2=CC=CC3=CC=CC=C32.[Br-]
Structure:
CAS RN: 54128-01-7
CAS Name: 4-chloro-5-ethylpyrimidine
OPENEYE Name: 4-chloro-5-ethyl-pyrimidine
IUPAC Name: 4-chloro-5-ethylpyrimidine
SYSTEMATIC NAME: 4-chloranyl-5-ethyl-pyrimidine
MOLECULAR FORMULA: C6H7ClN2
MOLECULAR WEIGHT: 142.58618
SMILES: CCC1=CN=CN=C1Cl
Structure:
CAS RN: 165744-15-0
CAS Name: 5-ethyl-1-methyl-3-pyrazolecarboxylic acid
OPENEYE Name: 5-ethyl-1-methyl-pyrazole-3-carboxylic acid
IUPAC Name: 5-ethyl-1-methylpyrazole-3-carboxylic acid
SYSTEMATIC NAME: 5-ethyl-1-methyl-pyrazole-3-carboxylic acid
MOLECULAR FORMULA: C7H10N2O2
MOLECULAR WEIGHT: 154.1665
SMILES: CCC1=CC(=NN1C)C(=O)O
Structure:
CAS RN: 102802-97-1
CAS Name: 2-ethylhexanoic acid; propane-1,2,3-triol
OPENEYE Name: 2-ethylhexanoic acid; glycerol
IUPAC Name: 2-ethylhexanoic acid; propane-1,2,3-triol
SYSTEMATIC NAME: 2-ethylhexanoic acid; propane-1,2,3-triol
MOLECULAR FORMULA: C11H24O5
MOLECULAR WEIGHT: 236.30526
SMILES: CCCCC(CC)C(=O)O.C(C(CO)O)O
Structure:
CAS RN: 29661-60-7
CAS Name: dimethyl-octadecyl-(1-phenylpropyl)ammonium chloride
OPENEYE Name: dimethyl-octadecyl-(1-phenylpropyl)ammonium chloride
IUPAC Name: dimethyl-octadecyl-(1-phenylpropyl)azanium chloride
SYSTEMATIC NAME: dimethyl-octadecyl-(1-phenylpropyl)azanium chloride
MOLECULAR FORMULA: C29H54ClN
MOLECULAR WEIGHT: 452.19876
SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)C1=CC=CC=C1.[Cl-]
Structure:
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