CAS RN: 105139-98-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H21N3O7
MOLECULAR WEIGHT: 379.36454
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4C(C3(C2COC(=O)N)OC)N4)OCCO
Structure:
CAS RN: 105129-01-9
CAS Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
OPENEYE Name: (2S)-N-[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanamide
IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide
MOLECULAR FORMULA: C30H43N5O5
MOLECULAR WEIGHT: 553.69292
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 105129-00-8
CAS Name: (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
OPENEYE Name: (2S)-N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methyl-pentanamide
IUPAC Name: (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
SYSTEMATIC NAME: (2S)-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-N-[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-3-methyl-pentanamide
MOLECULAR FORMULA: C26H35N5O5
MOLECULAR WEIGHT: 497.5866
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 925-57-5
CAS Name: 8-methoxy-5-(methylthio)-1,2,3,4-tetrahydronaphthalen-2-amine
OPENEYE Name: 8-methoxy-5-methylsulfanyl-tetralin-2-amine
IUPAC Name: 8-methoxy-5-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-amine
SYSTEMATIC NAME: 8-methoxy-5-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-amine
MOLECULAR FORMULA: C12H17NOS
MOLECULAR WEIGHT: 223.33448
SMILES: COC1=C2CC(CCC2=C(C=C1)SC)N
Structure:
CAS RN: 92555-02-7
CAS Name: 4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]benzenediazonium
OPENEYE Name: 4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzenediazonium
IUPAC Name: 4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenediazonium
SYSTEMATIC NAME: 4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxybenzenediazonium
MOLECULAR FORMULA: C12H15N2O6+
MOLECULAR WEIGHT: 283.2573
SMILES: C1=CC(=CC=C1[N+]#N)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
Structure:
CAS RN: 105128-93-6
CAS Name: N-[[4-[(5-bromo-2-pyrimidinyl)oxy]-3-chloroanilino]-oxomethyl]-2-nitrobenzamide
OPENEYE Name: N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chloro-phenyl]carbamoyl]-2-nitro-benzamide
IUPAC Name: N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzamide
SYSTEMATIC NAME: N-[[4-(5-bromanylpyrimidin-2-yl)oxy-3-chloranyl-phenyl]carbamoyl]-2-nitro-benzamide
MOLECULAR FORMULA: C18H11BrClN5O5
MOLECULAR WEIGHT: 492.66744
SMILES: C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)OC3=NC=C(C=N3)Br)Cl)[N+](=O)[O-]
Structure:
CAS RN: 105116-61-8
CAS Name: 2-[[6-amino-2-[[[[4-cyclohexyl-2-hydroxy-3-[[3-(4H-imidazol-4-yl)-2-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]butyl]-propan-2-ylamino]-oxomethyl]amino]-1-oxohexyl]amino]-3-phenylpropanoic acid
OPENEYE Name: 2-[[6-amino-2-[[[3-[[2-[[2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-butyl]-isopropyl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: 2-[[6-amino-2-[[[4-cyclohexyl-2-hydroxy-3-[[3-(4H-imidazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]-propan-2-ylcarbamoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: 2-[[6-azanyl-2-[[[4-cyclohexyl-3-[[3-(4H-imidazol-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-oxidanyl-butyl]-propan-2-yl-carbamoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C49H73N9O9
MOLECULAR WEIGHT: 932.15882
SMILES: CC(C)N(CC(C(CC1CCCCC1)NC(=O)C(CC2C=NC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O
Structure:
CAS RN: 92433-41-5
CAS Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydrothiazolo[3,2-a]pyrimidine-5,7-dione
OPENEYE Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydrothiazolo[3,2-a]pyrimidine-5,7-dione
IUPAC Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
SYSTEMATIC NAME: 6-[(4-chlorophenyl)methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
MOLECULAR FORMULA: C13H11ClN2O2S
MOLECULAR WEIGHT: 294.75664
SMILES: C1CSC2=NC(=O)C(C(=O)N21)CC3=CC=C(C=C3)Cl
Structure:
CAS RN: 75963-52-9
CAS Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydrothiazolo[3,2-a]pyrimidine-5,7-dione
OPENEYE Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydrothiazolo[3,2-a]pyrimidine-5,7-dione
IUPAC Name: 6-[(4-chlorophenyl)methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
SYSTEMATIC NAME: 6-[(4-chlorophenyl)methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
MOLECULAR FORMULA: C13H11ClN2O2S
MOLECULAR WEIGHT: 294.75664
SMILES: C1CSC2=NC(=O)C(C(=O)N21)CC3=CC=C(C=C3)Cl
Structure:
CAS RN: 105115-85-3
CAS Name: 3-[2-(1H-indol-2-yl)ethylamino]propanenitrile
OPENEYE Name: 3-[2-(1H-indol-2-yl)ethylamino]propanenitrile
IUPAC Name: 3-[2-(1H-indol-2-yl)ethylamino]propanenitrile
SYSTEMATIC NAME: 3-[2-(1H-indol-2-yl)ethylamino]propanenitrile
MOLECULAR FORMULA: C13H15N3
MOLECULAR WEIGHT: 213.2783
SMILES: C1=CC=C2C(=C1)C=C(N2)CCNCCC#N
Structure:
CAS RN: 105114-23-6
CAS Name: 4-diazonio-3-methoxyphenolate
OPENEYE Name: 4-diazonio-3-methoxy-phenolate
IUPAC Name: 4-diazonio-3-methoxyphenolate
SYSTEMATIC NAME: 4-diazonio-3-methoxy-phenolate
MOLECULAR FORMULA: C7H6N2O2
MOLECULAR WEIGHT: 150.13474
SMILES: COC1=C(C=CC(=C1)[O-])[N+]#N
Structure:
CAS RN: 105099-89-6
CAS Name: 9-(octylthio)nonanoic acid
OPENEYE Name: 9-octylsulfanylnonanoic acid
IUPAC Name: 9-octylsulfanylnonanoic acid
SYSTEMATIC NAME: 9-octylsulfanylnonanoic acid
MOLECULAR FORMULA: C17H34O2S
MOLECULAR WEIGHT: 302.51566
SMILES: CCCCCCCCSCCCCCCCCC(=O)O
Structure:
CAS RN: 105099-87-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H20O10
MOLECULAR WEIGHT: 492.431
SMILES: COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
Structure:
CAS RN: 92339-07-6
CAS Name: 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
OPENEYE Name: 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
IUPAC Name: 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
SYSTEMATIC NAME: 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
MOLECULAR FORMULA: C17H20N4O2
MOLECULAR WEIGHT: 312.3663
SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3
Structure:
CAS RN: 105098-65-5
CAS Name: 2-(1,4-dimethyl-1-piperidin-1-iumyl)-1-[4-[4-[2-(1,4-dimethyl-1-piperidin-1-iumyl)-1-hydroxyethyl]phenyl]phenyl]ethanol diiodide
OPENEYE Name: 2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-[4-[4-[2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-hydroxy-ethyl]phenyl]phenyl]ethanol diiodide
IUPAC Name: 2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-[4-[4-[2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-hydroxyethyl]phenyl]phenyl]ethanol diiodide
SYSTEMATIC NAME: 2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-[4-[4-[2-(1,4-dimethylpiperidin-1-ium-1-yl)-1-oxidanyl-ethyl]phenyl]phenyl]ethanol diiodide
MOLECULAR FORMULA: C30H46I2N2O2
MOLECULAR WEIGHT: 720.50738
SMILES: CC1CC[N+](CC1)(C)CC(C2=CC=C(C=C2)C3=CC=C(C=C3)C(C[N+]4(CCC(CC4)C)C)O)O.[I-].[I-]
Structure:
CAS RN: 105093-21-8
CAS Name: 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfo-1-piperazinyl)-3-quinolinecarboxylic acid
OPENEYE Name: 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
SYSTEMATIC NAME: 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-(4-sulfopiperazin-1-yl)quinoline-3-carboxylic acid
MOLECULAR FORMULA: C17H18FN3O6S
MOLECULAR WEIGHT: 411.404723
SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)S(=O)(=O)O)F)C(=O)O
Structure:
CAS RN: 105080-60-2
CAS Name: N-[(2S)-3-methyl-1-oxo-1-[2-[oxo-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]methyl]-1-pyrrolidinyl]butan-2-yl]carbamic acid (phenylmethyl) ester
OPENEYE Name: benzyl N-[(1S)-2-methyl-1-[2-[[(1S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamate
IUPAC Name: benzyl N-[(2S)-3-methyl-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SYSTEMATIC NAME: (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[2-[[(3S)-1,1,1-tris(fluoranyl)-4-methyl-2-oxidanylidene-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
MOLECULAR FORMULA: C24H32F3N3O5
MOLECULAR WEIGHT: 499.52319
SMILES: CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 68239-16-7
CAS Name: (2R,3R,4S,5S)-2-(4-amino-1-imidazo[4,5-c]pyridinyl)-5-(chloromethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(chloromethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5S)-2-(4-azanylimidazo[4,5-c]pyridin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C11H13ClN4O3
MOLECULAR WEIGHT: 284.69892
SMILES: C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N
Structure:
CAS RN: 68232-34-8
CAS Name: 1,2,4,5-tetrachloro-3,6-bis(methylthio)benzene
OPENEYE Name: 1,2,4,5-tetrachloro-3,6-bis(methylsulfanyl)benzene
IUPAC Name: 1,2,4,5-tetrachloro-3,6-bis(methylsulfanyl)benzene
SYSTEMATIC NAME: 1,2,4,5-tetrakis(chloranyl)-3,6-bis(methylsulfanyl)benzene
MOLECULAR FORMULA: C8H6Cl4S2
MOLECULAR WEIGHT: 308.07524
SMILES: CSC1=C(C(=C(C(=C1Cl)Cl)SC)Cl)Cl
Structure:
CAS RN: 67035-22-7
CAS Name: 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid dimethyl ester
OPENEYE Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
SYSTEMATIC NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
MOLECULAR FORMULA: C17H16N2O6
MOLECULAR WEIGHT: 344.31874
SMILES: CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Structure:
CAS RN: 67030-48-2
CAS Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-oxidanyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C24H40O7S
MOLECULAR WEIGHT: 472.6352
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
Structure:
CAS RN: 68189-33-3
CAS Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C24H38O6S
MOLECULAR WEIGHT: 454.61992
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
Structure:
CAS RN: 66964-29-2
CAS Name: (5R)-3-benzoyloxy-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester
OPENEYE Name: methyl (5R)-8-allyl-3-benzoyloxy-8-azabicyclo[3.2.1]octane-4-carboxylate
IUPAC Name: methyl (5R)-3-benzoyloxy-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-4-carboxylate
SYSTEMATIC NAME: methyl (5R)-3-(phenylcarbonyloxy)-8-prop-2-enyl-8-azabicyclo[3.2.1]octane-4-carboxylate
MOLECULAR FORMULA: C19H23NO4
MOLECULAR WEIGHT: 329.39022
SMILES: COC(=O)C1[C@H]2CCC(N2CC=C)CC1OC(=O)C3=CC=CC=C3
Structure:
CAS RN: 68179-49-7
CAS Name: (3R)-5-(2-fluorophenyl)-1,3-dimethyl-7-nitro-3H-1,4-benzodiazepin-2-one
OPENEYE Name: (3R)-5-(2-fluorophenyl)-1,3-dimethyl-7-nitro-3H-1,4-benzodiazepin-2-one
IUPAC Name: (3R)-5-(2-fluorophenyl)-1,3-dimethyl-7-nitro-3H-1,4-benzodiazepin-2-one
SYSTEMATIC NAME: (3R)-5-(2-fluorophenyl)-1,3-dimethyl-7-nitro-3H-1,4-benzodiazepin-2-one
MOLECULAR FORMULA: C17H14FN3O3
MOLECULAR WEIGHT: 327.309763
SMILES: C[C@@H]1C(=O)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F)C
Structure:
CAS RN: 66868-70-0
CAS Name: N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid methyl ester
OPENEYE Name: methyl N-(6-isobutylsulfinyl-1H-benzimidazol-2-yl)carbamate
IUPAC Name: methyl N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
SYSTEMATIC NAME: methyl N-[6-(2-methylpropylsulfinyl)-1H-benzimidazol-2-yl]carbamate
MOLECULAR FORMULA: C13H17N3O3S
MOLECULAR WEIGHT: 295.35738
SMILES: CC(C)CS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
Structure:
CAS RN: 105037-83-0
CAS Name: (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
OPENEYE Name: (4aS,10aS)-7-(1-hydroxy-1-methyl-ethyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
IUPAC Name: (4aS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SYSTEMATIC NAME: (4aS,10aS)-1,1,4a-trimethyl-7-(2-oxidanylpropan-2-yl)-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
MOLECULAR FORMULA: C20H28O2
MOLECULAR WEIGHT: 300.43512
SMILES: C[C@]12CCCC([C@@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C
Structure:
CAS RN: 105027-76-7
CAS Name: 1-(2-nitro-1-imidazolyl)-3-(2,2,3,3-tetramethyl-1-aziridinyl)-2-propanol
OPENEYE Name: 1-(2-nitroimidazol-1-yl)-3-(2,2,3,3-tetramethylaziridin-1-yl)propan-2-ol
IUPAC Name: 1-(2-nitroimidazol-1-yl)-3-(2,2,3,3-tetramethylaziridin-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-(2-nitroimidazol-1-yl)-3-(2,2,3,3-tetramethylaziridin-1-yl)propan-2-ol
MOLECULAR FORMULA: C12H20N4O3
MOLECULAR WEIGHT: 268.3122
SMILES: CC1(C(N1CC(CN2C=CN=C2[N+](=O)[O-])O)(C)C)C
Structure:
CAS RN: 105027-75-6
CAS Name: (2S)-2-[[2-[(2-amino-2-methyl-1-oxopropyl)-[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2-methyl-1-oxopropyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-[[2-[(2-amino-2-methyl-propanoyl)-[(2S)-2-(diallylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[2-[(2-azanyl-2-methyl-propanoyl)-[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C32H42N4O6
MOLECULAR WEIGHT: 578.69908
SMILES: CC(C)(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N(C(=O)[C@H](CC2=CC=C(C=C2)O)N(CC=C)CC=C)C(=O)C(C)(C)N
Structure:
CAS RN: 105025-90-9
CAS Name: 1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
OPENEYE Name: 1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
IUPAC Name: 1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SYSTEMATIC NAME: 1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
MOLECULAR FORMULA: C19H20F3N5
MOLECULAR WEIGHT: 375.39081
SMILES: C1CN(CCN1CCC2=CC=C(C=C2)N=[N+]=[N-])C3=CC=CC(=C3)C(F)(F)F
Structure:
CAS RN: 105013-74-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H24O2
MOLECULAR WEIGHT: 236.34986
SMILES: C[C@@]12CCC=C([C@@]13C[C@@H](CC2)C(O3)(C)C)CO
Structure:
CAS RN: 105013-72-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H26O2
MOLECULAR WEIGHT: 238.36574
SMILES: C[C@@]12CCC[C@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)CO
Structure:
CAS RN: 105012-15-5
CAS Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-oxidanyl-17-(3-oxidanylprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C29H35NO3
MOLECULAR WEIGHT: 445.5931
SMILES: C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(C#CCO)O)C5=CC=C(C=C5)N(C)C
Structure:
CAS RN: 104987-51-1
CAS Name: (3S,10S,13R,14R,17S)-17-[(2R)-6-amino-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,10S,13R,14R,17S)-17-[(1R)-5-amino-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,10S,13R,14R,17S)-17-[(2R)-6-amino-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,10S,13R,14R,17S)-17-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C30H53NO
MOLECULAR WEIGHT: 443.74792
SMILES: C[C@H](CCCC(C)(C)N)[C@@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Structure:
CAS RN: 92195-11-4
CAS Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-(4-nitrophenyl)pentanamide
OPENEYE Name: (2S)-2-amino-5-[[amino(nitramido)methylene]amino]-N-(4-nitrophenyl)pentanamide
IUPAC Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-(4-nitrophenyl)pentanamide
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]-N-(4-nitrophenyl)pentanamide
MOLECULAR FORMULA: C12H17N7O5
MOLECULAR WEIGHT: 339.30728
SMILES: C1=CC(=CC=C1NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N)[N+](=O)[O-]
Structure:
CAS RN: 85597-18-8
CAS Name: (2S)-2-[[[4-[2-(2-amino-4-oxo-1H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[2-(2-amino-4-oxo-1H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-1H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[2-(2-azanyl-4-oxidanylidene-1H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H21N5O6
MOLECULAR WEIGHT: 439.42134
SMILES: C1=CC(=CC=C1CCC2=CN=C3C(=C2)C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 104970-08-3
CAS Name: 1-(2,4-dichlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-propanol
OPENEYE Name: 1-(2,4-dichlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
IUPAC Name: 1-(2,4-dichlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SYSTEMATIC NAME: 1-[2,4-bis(chloranyl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
MOLECULAR FORMULA: C19H23Cl2NO4
MOLECULAR WEIGHT: 400.29622
SMILES: COC1=C(C=C(C=C1)CCNCC(COC2=C(C=C(C=C2)Cl)Cl)O)OC
Structure:
CAS RN: 104970-07-2
CAS Name: 1-(2-nitro-1-imidazolyl)-3-(2-propan-2-yl-1-aziridinyl)-2-propanol
OPENEYE Name: 1-(2-isopropylaziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
IUPAC Name: 1-(2-nitroimidazol-1-yl)-3-(2-propan-2-ylaziridin-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-(2-nitroimidazol-1-yl)-3-(2-propan-2-ylaziridin-1-yl)propan-2-ol
MOLECULAR FORMULA: C11H18N4O3
MOLECULAR WEIGHT: 254.28562
SMILES: CC(C)C1CN1CC(CN2C=CN=C2[N+](=O)[O-])O
Structure:
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