CAS RN: 33323-93-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H6Cl6
MOLECULAR WEIGHT: 338.87264
SMILES: C1C2C3C4C1C5(C2(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl
Structure:
CAS RN: 60981-69-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H6Cl6
MOLECULAR WEIGHT: 338.87264
SMILES: C1C2C3C4C1C5(C2(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl
Structure:
CAS RN: 70216-52-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H6Cl6
MOLECULAR WEIGHT: 338.87264
SMILES: C1C2C3C4C1C5(C2(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl
Structure:
CAS RN: 37978-09-9
CAS Name: N2-butan-2-yl-6-methoxy-1,3,5-triazine-2,4-diamine
OPENEYE Name: 6-methoxy-N2-sec-butyl-1,3,5-triazine-2,4-diamine
IUPAC Name: 2-N-butan-2-yl-6-methoxy-1,3,5-triazine-2,4-diamine
SYSTEMATIC NAME: N2-butan-2-yl-6-methoxy-1,3,5-triazine-2,4-diamine
MOLECULAR FORMULA: C8H15N5O
MOLECULAR WEIGHT: 197.2376
SMILES: CCC(C)NC1=NC(=NC(=N1)N)OC
Structure:
CAS RN: 32430-34-5
CAS Name: 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethanol
OPENEYE Name: 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethanol
IUPAC Name: 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethanol
SYSTEMATIC NAME: 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethanol
MOLECULAR FORMULA: C8H13NO
MOLECULAR WEIGHT: 139.19492
SMILES: C1CC2C(=CCN2C1)CO
Structure:
CAS RN: 36333-50-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H30O2
MOLECULAR WEIGHT: 314.4617
SMILES: CCCCCC1=CC2=C3[C@H]4C[C@](O2)(CC[C@H]4C(OC3=C1)(C)C)C
Structure:
CAS RN: 35972-60-2
CAS Name: (1R,3S)-3-(cyclopentylidenemethyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid [5-(phenylmethyl)-3-furanyl]methyl ester
OPENEYE Name: (5-benzyl-3-furyl)methyl (1R,3S)-3-(cyclopentylidenemethyl)-2,2-dimethyl-cyclopropanecarboxylate
IUPAC Name: (5-benzylfuran-3-yl)methyl (1R,3S)-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SYSTEMATIC NAME: [5-(phenylmethyl)furan-3-yl]methyl (1R,3S)-3-(cyclopentylidenemethyl)-2,2-dimethyl-cyclopropane-1-carboxylate
MOLECULAR FORMULA: C24H28O3
MOLECULAR WEIGHT: 364.47732
SMILES: CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCCC4)C
Structure:
CAS RN: 35921-35-8
CAS Name: [2-(3,5-dichlorophenyl)-4,4-dimethyl-5H-oxazol-5-yl]methanol
OPENEYE Name: [2-(3,5-dichlorophenyl)-4,4-dimethyl-5H-oxazol-5-yl]methanol
IUPAC Name: [2-(3,5-dichlorophenyl)-4,4-dimethyl-5H-1,3-oxazol-5-yl]methanol
SYSTEMATIC NAME: [2-[3,5-bis(chloranyl)phenyl]-4,4-dimethyl-5H-1,3-oxazol-5-yl]methanol
MOLECULAR FORMULA: C12H13Cl2NO2
MOLECULAR WEIGHT: 274.14312
SMILES: CC1(C(OC(=N1)C2=CC(=CC(=C2)Cl)Cl)CO)C
Structure:
CAS RN: 30827-99-7
CAS Name: 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride
OPENEYE Name: 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride
IUPAC Name: 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride
SYSTEMATIC NAME: 4-(2-azanylethyl)benzenesulfonyl fluoride hydrochloride
MOLECULAR FORMULA: C8H11ClFNO2S
MOLECULAR WEIGHT: 239.694843
SMILES: C1=CC(=CC=C1CCN)S(=O)(=O)F.Cl
Structure:
CAS RN: 3428-35-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H18N2O2
MOLECULAR WEIGHT: 282.33702
SMILES: CN1C[C@@H](C=C2[C@H]1CC3=CN(C4=CC=CC2=C34)C)C(=O)O
Structure:
CAS RN: 33434-63-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H20N2O2
MOLECULAR WEIGHT: 260.3315
SMILES: C1CN2C[C@H]3C[C@@H]([C@@H]2CC1O)CN4C3=CC=CC4=O
Structure:
CAS RN: 32445-13-9
CAS Name: (2R,3R,4R,5R)-1,6-bis(2-bromoethylamino)hexane-2,3,4,5-tetrol dihydrobromide
OPENEYE Name: (2R,3R,4R,5R)-1,6-bis(2-bromoethylamino)hexane-2,3,4,5-tetrol dihydrobromide
IUPAC Name: (2R,3R,4R,5R)-1,6-bis(2-bromoethylamino)hexane-2,3,4,5-tetrol dihydrobromide
SYSTEMATIC NAME: (2R,3R,4R,5R)-1,6-bis(2-bromoethylamino)hexane-2,3,4,5-tetrol dihydrobromide
MOLECULAR FORMULA: C10H24Br4N2O4
MOLECULAR WEIGHT: 555.92456
SMILES: C(CBr)NC[C@H]([C@H]([C@@H]([C@@H](CNCCBr)O)O)O)O.Br.Br
Structure:
CAS RN: 31595-32-1
CAS Name: 5-chloro-2-formamidobenzoic acid
OPENEYE Name: 5-chloro-2-formamido-benzoic acid
IUPAC Name: 5-chloro-2-formamidobenzoic acid
SYSTEMATIC NAME: 5-chloranyl-2-formamido-benzoic acid
MOLECULAR FORMULA: C8H6ClNO3
MOLECULAR WEIGHT: 199.59114
SMILES: C1=CC(=C(C=C1Cl)C(=O)O)NC=O
Structure:
CAS RN: 79412-13-8
CAS Name: 5-[bis(1-isocyanato-1-cyclohexa-2,4-dienyl)methyl]-5-isocyanatocyclohexa-1,3-diene
OPENEYE Name: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanato-cyclohexa-1,3-diene
IUPAC Name: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanatocyclohexa-1,3-diene
SYSTEMATIC NAME: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanato-cyclohexa-1,3-diene
MOLECULAR FORMULA: C22H19N3O3
MOLECULAR WEIGHT: 373.40456
SMILES: C1C=CC=CC1(C(C2(CC=CC=C2)N=C=O)C3(CC=CC=C3)N=C=O)N=C=O
Structure:
CAS RN: 81736-53-0
CAS Name: 5-[bis(1-isocyanato-1-cyclohexa-2,4-dienyl)methyl]-5-isocyanatocyclohexa-1,3-diene
OPENEYE Name: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanato-cyclohexa-1,3-diene
IUPAC Name: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanatocyclohexa-1,3-diene
SYSTEMATIC NAME: 5-[bis(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]-5-isocyanato-cyclohexa-1,3-diene
MOLECULAR FORMULA: C22H19N3O3
MOLECULAR WEIGHT: 373.40456
SMILES: C1C=CC=CC1(C(C2(CC=CC=C2)N=C=O)C3(CC=CC=C3)N=C=O)N=C=O
Structure:
CAS RN: 29542-27-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H26O5
MOLECULAR WEIGHT: 310.38534
SMILES: CCO[C@H]1[C@]2(C[C@H]3[C@@H](C[C@H]([C@@H]2C[C@@H](O1)O)C)OC(=O)C3=C)C
Structure:
CAS RN: 2827-56-7
CAS Name: ammonia; iron(2+); sulfuric acid; hexahydrate
OPENEYE Name: ferrous; ammonia; sulfuric acid; hexahydrate
IUPAC Name: azane; iron(2+); sulfuric acid; hexahydrate
SYSTEMATIC NAME: azane; iron(2+); sulfuric acid; hexahydrate
MOLECULAR FORMULA: FeH22N2O14S2+2
MOLECULAR WEIGHT: 394.15468
SMILES: N.N.O.O.O.O.O.O.OS(=O)(=O)O.OS(=O)(=O)O.[Fe+2]
Structure:
CAS RN: 2767-73-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H36O6
MOLECULAR WEIGHT: 408.52834
SMILES: CCC(=O)O[C@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Structure:
CAS RN: 23984-18-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H36O6
MOLECULAR WEIGHT: 408.52834
SMILES: CCC(=O)O[C@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Structure:
CAS RN: 23859-09-8
CAS Name: copper dimethoxy-sulfanylidene-sulfidophosphorane
OPENEYE Name: copper dimethoxy-sulfido-thioxo-$l^{5}-phosphane
IUPAC Name: copper dimethoxy-sulfanylidene-sulfido-$l^{5}-phosphane
SYSTEMATIC NAME: copper dimethoxy-sulfanidyl-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C2H6CuO2PS2+
MOLECULAR WEIGHT: 220.717601
SMILES: COP(=S)(OC)[S-].[Cu+2]
Structure:
CAS RN: 26456-59-7
CAS Name: 1-nitro-4-(trideuteriomethyl)benzene
OPENEYE Name: 1-nitro-4-(trideuteriomethyl)benzene
IUPAC Name: 1-nitro-4-(trideuteriomethyl)benzene
SYSTEMATIC NAME: 1-nitro-4-(trideuteriomethyl)benzene
MOLECULAR FORMULA: C7H7NO2
MOLECULAR WEIGHT: 140.154465
SMILES: [2H]C([2H])([2H])C1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 23147-58-2
CAS Name: 1,4-dioxane-2,5-diol
OPENEYE Name: 1,4-dioxane-2,5-diol
IUPAC Name: 1,4-dioxane-2,5-diol
SYSTEMATIC NAME: 1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C4H8O4
MOLECULAR WEIGHT: 120.10392
SMILES: C1C(OCC(O1)O)O
Structure:
CAS RN: 26309-83-1
CAS Name: 1,4-dioxane-2,5-diol
OPENEYE Name: 1,4-dioxane-2,5-diol
IUPAC Name: 1,4-dioxane-2,5-diol
SYSTEMATIC NAME: 1,4-dioxane-2,5-diol
MOLECULAR FORMULA: C4H8O4
MOLECULAR WEIGHT: 120.10392
SMILES: C1C(OCC(O1)O)O
Structure:
CAS RN: 25610-19-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H16O8
MOLECULAR WEIGHT: 372.32554
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H](O1)OC3=CC(=C4C5=C(C(=O)CC5)C(=O)OC4=C23)OC
Structure:
CAS RN: 25150-27-0
CAS Name: 2-methoxyethylurea
OPENEYE Name: 2-methoxyethylurea
IUPAC Name: 2-methoxyethylurea
SYSTEMATIC NAME: 1-(2-methoxyethyl)urea
MOLECULAR FORMULA: C4H10N2O2
MOLECULAR WEIGHT: 118.1344
SMILES: COCCNC(=O)N
Structure:
CAS RN: 805-74-3
CAS Name: 1-[(2R)-6-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-yl]ethanone
OPENEYE Name: 1-[(2R)-6-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
IUPAC Name: 1-[(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SYSTEMATIC NAME: 1-[(2R)-6-oxidanyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
MOLECULAR FORMULA: C13H14O3
MOLECULAR WEIGHT: 218.24846
SMILES: CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O
Structure:
CAS RN: 21491-62-3
CAS Name: 1-[(2R)-6-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-yl]ethanone
OPENEYE Name: 1-[(2R)-6-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
IUPAC Name: 1-[(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
SYSTEMATIC NAME: 1-[(2R)-6-oxidanyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
MOLECULAR FORMULA: C13H14O3
MOLECULAR WEIGHT: 218.24846
SMILES: CC(=C)[C@H]1CC2=C(O1)C=C(C(=C2)C(=O)C)O
Structure:
CAS RN: 21368-49-0
CAS Name: 2-hydroxyethyl(dimethyl)sulfonium
OPENEYE Name: 2-hydroxyethyl(dimethyl)sulfonium
IUPAC Name: 2-hydroxyethyl(dimethyl)sulfanium
SYSTEMATIC NAME: 2-hydroxyethyl(dimethyl)sulfanium
MOLECULAR FORMULA: C4H11OS+
MOLECULAR WEIGHT: 107.19454
SMILES: C[S+](C)CCO
Structure:
CAS RN: 23598-50-7
CAS Name: benzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-5-(3-benzoyl-2-thiazolidinyl)pentyl] ester
OPENEYE Name: [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-5-(3-benzoylthiazolidin-2-yl)pentyl] benzoate
IUPAC Name: [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-5-(3-benzoyl-1,3-thiazolidin-2-yl)pentyl] benzoate
SYSTEMATIC NAME: [(2R,3R,4S,5R)-2,3,4,5-tetrakis(phenylcarbonyloxy)-5-[3-(phenylcarbonyl)-1,3-thiazolidin-2-yl]pentyl] benzoate
MOLECULAR FORMULA: C50H41NO11S
MOLECULAR WEIGHT: 863.92564
SMILES: C1CSC(N1C(=O)C2=CC=CC=C2)[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
Structure:
CAS RN: 22820-27-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H28N2O6
MOLECULAR WEIGHT: 440.48892
SMILES: CN1CCC23[C@@H]4[C@H]5[C@@H](CC2=O)[C@@]6(C1)[C@H](O6)CO[C@H]5CC(=O)N4C7=CC(=C(C=C37)OC)OC
Structure:
CAS RN: 19423-81-5
CAS Name: gadolinium(3+) trichloride hydrate
OPENEYE Name: gadolinium(3+) trichloride hydrate
IUPAC Name: gadolinium(3+) trichloride hydrate
SYSTEMATIC NAME: gadolinium(3+) trichloride hydrate
MOLECULAR FORMULA: Cl3GdH2O
MOLECULAR WEIGHT: 281.62428
SMILES: O.[Cl-].[Cl-].[Cl-].[Gd+3]
Structure:
CAS RN: 19364-21-7
CAS Name: N-prop-2-enylcarbamic acid methyl ester
OPENEYE Name: methyl N-allylcarbamate
IUPAC Name: methyl N-prop-2-enylcarbamate
SYSTEMATIC NAME: methyl N-prop-2-enylcarbamate
MOLECULAR FORMULA: C5H9NO2
MOLECULAR WEIGHT: 115.13046
SMILES: COC(=O)NCC=C
Structure:
CAS RN: 21320-37-6
CAS Name: 2-phenyl-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
OPENEYE Name: 2-phenyl-3-thioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
IUPAC Name: 2-phenyl-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
SYSTEMATIC NAME: 2-phenyl-3-sulfanylidene-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-1-one
MOLECULAR FORMULA: C13H14N2OS
MOLECULAR WEIGHT: 246.32806
SMILES: C1CCN2C(C1)C(=O)N(C2=S)C3=CC=CC=C3
Structure:
CAS RN: 20977-42-8
CAS Name: (4R,4aR,5'R,7R,8R,8aS)-5'-(3-furanyl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione
OPENEYE Name: (4R,4aR,5'R,7R,8R,8aS)-5'-(3-furyl)-4,7-dimethyl-spiro[decalin-8,3'-tetrahydrofuran]-2,2'-dione
IUPAC Name: (4R,4aR,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione
SYSTEMATIC NAME: (4R,4aR,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethyl-spiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione
MOLECULAR FORMULA: C19H24O4
MOLECULAR WEIGHT: 316.39146
SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC(=O)C[C@@H]2[C@@]13C[C@@H](OC3=O)C4=COC=C4)C
Structure:
CAS RN: 20955-76-4
CAS Name: (2R)-2-amino-2-hydrazinyl-3-(1H-indol-3-yl)propanoic acid
OPENEYE Name: (2R)-2-amino-2-hydrazino-3-(1H-indol-3-yl)propanoic acid
IUPAC Name: (2R)-2-amino-2-hydrazinyl-3-(1H-indol-3-yl)propanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-2-diazanyl-3-(1H-indol-3-yl)propanoic acid
MOLECULAR FORMULA: C11H14N4O2
MOLECULAR WEIGHT: 234.25446
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@](C(=O)O)(N)NN
Structure:
CAS RN: 17108-85-9
CAS Name: gallium trichloride
OPENEYE Name: gallium trichloride
IUPAC Name: gallium trichloride
SYSTEMATIC NAME: gallium trichloride
MOLECULAR FORMULA: Cl3Ga
MOLECULAR WEIGHT: 176.082
SMILES: [Cl-].[Cl-].[Cl-].[Ga+3]
Structure:
CAS RN: 20153-49-5
CAS Name: [2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
OPENEYE Name: [2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] dihydrogen phosphate
IUPAC Name: [2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SYSTEMATIC NAME: [2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen phosphate
MOLECULAR FORMULA: C22H30FO8P
MOLECULAR WEIGHT: 472.440964
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)C)F
Structure:
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