CAS RN: 139265-35-3
CAS Name: (3R)-3-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
OPENEYE Name: (3R)-3-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
IUPAC Name: (3R)-3-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SYSTEMATIC NAME: (3R)-3-[(5R,10S,13R,17R)-10,13-dimethyl-2,3,3-tris(oxidanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
MOLECULAR FORMULA: C23H38O5
MOLECULAR WEIGHT: 394.54482
SMILES: C[C@H](CC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC(C(C4)(O)O)O)C)C
Structure:
CAS RN: 139261-88-4
CAS Name: 3-(3-bromophenyl)-1-methylpyrrolidine-2,5-dione
OPENEYE Name: 3-(3-bromophenyl)-1-methyl-pyrrolidine-2,5-dione
IUPAC Name: 3-(3-bromophenyl)-1-methylpyrrolidine-2,5-dione
SYSTEMATIC NAME: 3-(3-bromophenyl)-1-methyl-pyrrolidine-2,5-dione
MOLECULAR FORMULA: C11H10BrNO2
MOLECULAR WEIGHT: 268.1066
SMILES: CN1C(=O)CC(C1=O)C2=CC(=CC=C2)Br
Structure:
CAS RN: 139238-61-2
CAS Name: 4-cyclohexyl-2-hydroxy-3-[[1-oxo-2-[[1-oxo-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]amino]pentyl]amino]butanoic acid propan-2-yl ester
OPENEYE Name: isopropyl 4-cyclohexyl-2-hydroxy-3-[2-[[2-(1-oxoisoindolin-2-yl)-3-phenyl-propanoyl]amino]pentanoylamino]butanoate
IUPAC Name: propan-2-yl 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoylamino]butanoate
SYSTEMATIC NAME: propan-2-yl 4-cyclohexyl-2-oxidanyl-3-[2-[[2-(3-oxidanylidene-1H-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoylamino]butanoate
MOLECULAR FORMULA: C35H47N3O6
MOLECULAR WEIGHT: 605.76418
SMILES: CCCC(C(=O)NC(CC1CCCCC1)C(C(=O)OC(C)C)O)NC(=O)C(CC2=CC=CC=C2)N3CC4=CC=CC=C4C3=O
Structure:
CAS RN: 139233-51-5
CAS Name: 4-(7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol
OPENEYE Name: 4-(7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol
IUPAC Name: 4-(7-hydroxy-8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol
SYSTEMATIC NAME: 4-(8-methyl-7-oxidanyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzene-1,2-diol
MOLECULAR FORMULA: C16H17NO3
MOLECULAR WEIGHT: 271.31108
SMILES: CC1=C(C=CC2=C1CNCC2C3=CC(=C(C=C3)O)O)O
Structure:
CAS RN: 139232-40-9
CAS Name: 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydrobenzofuran-2-yl)acetic acid
OPENEYE Name: 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydrobenzofuran-2-yl)acetic acid
IUPAC Name: 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid
SYSTEMATIC NAME: 2-(4,6,7-trimethyl-5-oxidanyl-2,3-dihydro-1-benzofuran-2-yl)ethanoic acid
MOLECULAR FORMULA: C13H16O4
MOLECULAR WEIGHT: 236.26374
SMILES: CC1=C(C(=C2CC(OC2=C1C)CC(=O)O)C)O
Structure:
CAS RN: 139182-83-5
CAS Name: 1,1-difluoro-2-hydroxypropane-1,2,3-tricarboxylic acid
OPENEYE Name: 1,1-difluoro-2-hydroxy-propane-1,2,3-tricarboxylic acid
IUPAC Name: 1,1-difluoro-2-hydroxypropane-1,2,3-tricarboxylic acid
SYSTEMATIC NAME: 1,1-bis(fluoranyl)-2-oxidanyl-propane-1,2,3-tricarboxylic acid
MOLECULAR FORMULA: C6H6F2O7
MOLECULAR WEIGHT: 228.104446
SMILES: C(C(=O)O)C(C(=O)O)(C(C(=O)O)(F)F)O
Structure:
CAS RN: 19436-52-3
CAS Name: (2R)-2-acetamidopropanoic acid
OPENEYE Name: (2R)-2-acetamidopropanoic acid
IUPAC Name: (2R)-2-acetamidopropanoic acid
SYSTEMATIC NAME: (2R)-2-acetamidopropanoic acid
MOLECULAR FORMULA: C5H9NO3
MOLECULAR WEIGHT: 131.12986
SMILES: C[C@H](C(=O)O)NC(=O)C
Structure:
CAS RN: 139143-25-2
CAS Name: [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 4-(1-pyrenyl)butyl hydrogen phosphate
OPENEYE Name: [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 4-pyren-1-ylbutyl hydrogen phosphate
IUPAC Name: [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 4-pyren-1-ylbutyl hydrogen phosphate
SYSTEMATIC NAME: [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] 4-pyren-1-ylbutyl hydrogen phosphate
MOLECULAR FORMULA: C26H29O9P
MOLECULAR WEIGHT: 516.476821
SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCOP(=O)(O)OC5[C@H]([C@H](C([C@H]([C@@H]5O)O)O)O)O
Structure:
CAS RN: 139122-92-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H34O10
MOLECULAR WEIGHT: 542.57426
SMILES: C[C@]12CC[C@@]3([C@@](C=CC(=O)[C@]3([C@@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)(C)CO)O
Structure:
CAS RN: 139116-77-1
CAS Name: 11-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidinyl)-methylamino]undecanoic acid
OPENEYE Name: 11-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl)-methyl-amino]undecanoic acid
IUPAC Name: 11-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]undecanoic acid
SYSTEMATIC NAME: 11-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-piperidin-4-yl)-methyl-amino]undecanoic acid
MOLECULAR FORMULA: C21H41N2O3
MOLECULAR WEIGHT: 369.56184
SMILES: CC1(CC(CC(N1[O])(C)C)N(C)CCCCCCCCCCC(=O)O)C
Structure:
CAS RN: 139116-75-9
CAS Name: 2-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidinyl)-methylamino]acetic acid
OPENEYE Name: 2-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-4-piperidyl)-methyl-amino]acetic acid
IUPAC Name: 2-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]acetic acid
SYSTEMATIC NAME: 2-[(1-$l^{1}-oxidanyl-2,2,6,6-tetramethyl-piperidin-4-yl)-methyl-amino]ethanoic acid
MOLECULAR FORMULA: C12H23N2O3
MOLECULAR WEIGHT: 243.32262
SMILES: CC1(CC(CC(N1[O])(C)C)N(C)CC(=O)O)C
Structure:
CAS RN: 139113-32-9
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrro
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hyd
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-y
MOLECULAR FORMULA: C43H66N12O17S
MOLECULAR WEIGHT: 1055.11934
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C)N)O
Structure:
CAS RN: 139079-39-3
CAS Name: 6-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-2-benzo[b][1,4]benzothiazepinol
OPENEYE Name: 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
IUPAC Name: 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
SYSTEMATIC NAME: 6-[4-[2-(2-hydroxyethyloxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
MOLECULAR FORMULA: C21H25N3O3S
MOLECULAR WEIGHT: 399.5065
SMILES: C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42
Structure:
CAS RN: 139052-05-4
CAS Name: N,N-dimethylcarbamic acid (1,3,3-trimethyl-2H-indol-5-yl) ester hydrochloride
OPENEYE Name: (1,3,3-trimethylindolin-5-yl) N,N-dimethylcarbamate hydrochloride
IUPAC Name: (1,3,3-trimethyl-2H-indol-5-yl) N,N-dimethylcarbamate hydrochloride
SYSTEMATIC NAME: (1,3,3-trimethyl-2H-indol-5-yl) N,N-dimethylcarbamate hydrochloride
MOLECULAR FORMULA: C14H21ClN2O2
MOLECULAR WEIGHT: 284.78174
SMILES: CC1(CN(C2=C1C=C(C=C2)OC(=O)N(C)C)C)C.Cl
Structure:
CAS RN: 139051-89-1
CAS Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-oxo-5,11-dihydrobenzo[c][1]benzazepine-11-carboxamide
OPENEYE Name: 6-oxo-N-quinuclidin-3-yl-5,11-dihydrobenzo[c][1]benzazepine-11-carboxamide
IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-oxo-5,11-dihydrobenzo[c][1]benzazepine-11-carboxamide
SYSTEMATIC NAME: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-oxidanylidene-5,11-dihydrobenzo[c][1]benzazepine-11-carboxamide
MOLECULAR FORMULA: C22H23N3O2
MOLECULAR WEIGHT: 361.43692
SMILES: C1CN2CCC1C(C2)NC(=O)C3C4=CC=CC=C4C(=O)NC5=CC=CC=C35
Structure:
CAS RN: 139051-27-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C45H74O18
MOLECULAR WEIGHT: 903.05826
SMILES: CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Structure:
CAS RN: 139041-17-1
CAS Name: thiocyanic acid [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-8-purinyl] ester
OPENEYE Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purin-8-yl] thiocyanate
IUPAC Name: [6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl] thiocyanate
SYSTEMATIC NAME: [6-azanyl-9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]purin-8-yl] thiocyanate
MOLECULAR FORMULA: C11H15N6O13P3S
MOLECULAR WEIGHT: 564.255483
SMILES: C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)SC#N
Structure:
CAS RN: 139026-55-4
CAS Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylpentanamide
OPENEYE Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanamide
IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
SYSTEMATIC NAME: (2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanamide
MOLECULAR FORMULA: C21H35N7O4
MOLECULAR WEIGHT: 449.5471
SMILES: CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
Structure:
CAS RN: 139026-54-3
CAS Name: (2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-hydroxy-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopentyl]amino]-3-methylpentanamide
OPENEYE Name: (2S,3S)-2-[[(2S)-5-guanidino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-phenyl-propanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methyl-pentanamide
IUPAC Name: (2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide
SYSTEMATIC NAME: (2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-oxidanyl-3-phenyl-propanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methyl-pentanamide
MOLECULAR FORMULA: C30H43N7O6
MOLECULAR WEIGHT: 597.70572
SMILES: CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)O
Structure:
CAS RN: 138950-24-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H30O2
MOLECULAR WEIGHT: 302.451
SMILES: CC(=C)[C@@H]1CCC23C[C@@H]4C([C@]4(C2)C)C[C@@H]3[C@H]1CCC(=O)OC
Structure:
CAS RN: 138935-82-7
CAS Name: 3-[2-(6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-1-hydroxyethyl]pyrrolidine-2,5-dione
OPENEYE Name: 3-[2-(6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl)-1-hydroxy-ethyl]pyrrolidine-2,5-dione
IUPAC Name: 3-[2-(6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-1-hydroxyethyl]pyrrolidine-2,5-dione
SYSTEMATIC NAME: 3-[2-[6,7-bis(chloranyl)-5,5,8a-trimethyl-2-methylidene-3-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
MOLECULAR FORMULA: C20H29Cl2NO4
MOLECULAR WEIGHT: 418.35456
SMILES: CC1(C2CC(C(=C)C(C2(CC(C1Cl)Cl)C)CC(C3CC(=O)NC3=O)O)O)C
Structure:
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