CAS RN: 968-21-8
CAS Name: 2-[(2-amino-4-methyl-1-oxopentyl)amino]-3-(4-hydroxyphenyl)propanoic acid
OPENEYE Name: 2-[(2-amino-4-methyl-pentanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name: 2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SYSTEMATIC NAME: 2-[(2-azanyl-4-methyl-pentanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
MOLECULAR FORMULA: C15H22N2O4
MOLECULAR WEIGHT: 294.34618
SMILES: CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
Structure:
CAS RN: 17343-03-2
CAS Name: 2-[(2-amino-1-oxoethyl)amino]butanedioic acid
OPENEYE Name: 2-[(2-aminoacetyl)amino]butanedioic acid
IUPAC Name: 2-[(2-aminoacetyl)amino]butanedioic acid
SYSTEMATIC NAME: 2-(2-azanylethanoylamino)butanedioic acid
MOLECULAR FORMULA: C6H10N2O5
MOLECULAR WEIGHT: 190.154
SMILES: C(C(C(=O)O)NC(=O)CN)C(=O)O
Structure:
CAS RN: 4685-12-5
CAS Name: 2-[(2-amino-1-oxoethyl)amino]butanedioic acid
OPENEYE Name: 2-[(2-aminoacetyl)amino]butanedioic acid
IUPAC Name: 2-[(2-aminoacetyl)amino]butanedioic acid
SYSTEMATIC NAME: 2-(2-azanylethanoylamino)butanedioic acid
MOLECULAR FORMULA: C6H10N2O5
MOLECULAR WEIGHT: 190.154
SMILES: C(C(C(=O)O)NC(=O)CN)C(=O)O
Structure:
CAS RN: 80808-96-4
CAS Name: 2-[(2-amino-1-oxoethyl)amino]butanedioic acid
OPENEYE Name: 2-[(2-aminoacetyl)amino]butanedioic acid
IUPAC Name: 2-[(2-aminoacetyl)amino]butanedioic acid
SYSTEMATIC NAME: 2-(2-azanylethanoylamino)butanedioic acid
MOLECULAR FORMULA: C6H10N2O5
MOLECULAR WEIGHT: 190.154
SMILES: C(C(C(=O)O)NC(=O)CN)C(=O)O
Structure:
CAS RN: 28164-43-4
CAS Name: 2,6-dichloro-4-(1-indenylidenemethyl)-N-methylaniline
OPENEYE Name: 2,6-dichloro-4-(inden-1-ylidenemethyl)-N-methyl-aniline
IUPAC Name: 2,6-dichloro-4-(inden-1-ylidenemethyl)-N-methylaniline
SYSTEMATIC NAME: 2,6-bis(chloranyl)-4-(inden-1-ylidenemethyl)-N-methyl-aniline
MOLECULAR FORMULA: C17H13Cl2N
MOLECULAR WEIGHT: 302.19782
SMILES: CNC1=C(C=C(C=C1Cl)C=C2C=CC3=CC=CC=C32)Cl
Structure:
CAS RN: 28220-39-5
CAS Name: 2-fluoro-4-(1-indenylidenemethyl)-N,N-dimethylaniline
OPENEYE Name: 2-fluoro-4-(inden-1-ylidenemethyl)-N,N-dimethyl-aniline
IUPAC Name: 2-fluoro-4-(inden-1-ylidenemethyl)-N,N-dimethylaniline
SYSTEMATIC NAME: 2-fluoranyl-4-(inden-1-ylidenemethyl)-N,N-dimethyl-aniline
MOLECULAR FORMULA: C18H16FN
MOLECULAR WEIGHT: 265.324743
SMILES: CN(C)C1=C(C=C(C=C1)C=C2C=CC3=CC=CC=C32)F
Structure:
CAS RN: 6562-92-1
CAS Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
OPENEYE Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
IUPAC Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
SYSTEMATIC NAME: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
MOLECULAR FORMULA: C11H14ClNO2
MOLECULAR WEIGHT: 227.68736
SMILES: CC1=NC=C(C2=C1OC(OC2)(C)C)CCl
Structure:
CAS RN: 14142-90-6
CAS Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
OPENEYE Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
IUPAC Name: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
SYSTEMATIC NAME: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine
MOLECULAR FORMULA: C11H14ClNO2
MOLECULAR WEIGHT: 227.68736
SMILES: CC1=NC=C(C2=C1OC(OC2)(C)C)CCl
Structure:
CAS RN: 17794-23-9
CAS Name: 3-[[2-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-1-oxoethyl]amino]benzenesulfonyl fluoride
OPENEYE Name: 3-[[2-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]acetyl]amino]benzenesulfonyl fluoride
IUPAC Name: 3-[[2-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]acetyl]amino]benzenesulfonyl fluoride
SYSTEMATIC NAME: 3-[2-[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]phenoxy]ethanoylamino]benzenesulfonyl fluoride
MOLECULAR FORMULA: C19H21FN6O4S
MOLECULAR WEIGHT: 448.471243
SMILES: CC1(N=C(N=C(N1C2=CC=C(C=C2)OCC(=O)NC3=CC(=CC=C3)S(=O)(=O)F)N)N)C
Structure:
CAS RN: 10116-22-0
CAS Name: 17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: 17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: 17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: 17-ethanoyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H28O2
MOLECULAR WEIGHT: 312.44582
SMILES: CC(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C
Structure:
CAS RN: 641-83-8
CAS Name: 10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
OPENEYE Name: 10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
IUPAC Name: 10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SYSTEMATIC NAME: 10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
MOLECULAR FORMULA: C20H34O2
MOLECULAR WEIGHT: 306.48276
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4(C)O)C)O
Structure:
CAS RN: 6161-65-5
CAS Name: 2-methoxy-6-methylbenzoic acid
OPENEYE Name: 2-methoxy-6-methyl-benzoic acid
IUPAC Name: 2-methoxy-6-methylbenzoic acid
SYSTEMATIC NAME: 2-methoxy-6-methyl-benzoic acid
MOLECULAR FORMULA: C9H10O3
MOLECULAR WEIGHT: 166.1739
SMILES: CC1=C(C(=CC=C1)OC)C(=O)O
Structure:
CAS RN: 90129-15-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C7H8O4
MOLECULAR WEIGHT: 156.13602
SMILES: C1C2C3C(C(C1O3)O)OC2=O
Structure:
CAS RN: 15910-23-3
CAS Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
OPENEYE Name: 17-(1,5-dimethylhexyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
IUPAC Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SYSTEMATIC NAME: 10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
MOLECULAR FORMULA: C27H46
MOLECULAR WEIGHT: 370.65414
SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC=CC4)C)C
Structure:
CAS RN: 327-74-2
CAS Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl [5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate
OPENEYE Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
IUPAC Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SYSTEMATIC NAME: [5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
MOLECULAR FORMULA: C19H24N7O12P
MOLECULAR WEIGHT: 573.407321
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O
Structure:
CAS RN: 3256-24-4
CAS Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl [5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate
OPENEYE Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
IUPAC Name: [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SYSTEMATIC NAME: [5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
MOLECULAR FORMULA: C19H24N7O12P
MOLECULAR WEIGHT: 573.407321
SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O
Structure:
CAS RN: 239-30-5
CAS Name: [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
MOLECULAR FORMULA: C18H24N5O13P
MOLECULAR WEIGHT: 549.382621
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O
Structure:
CAS RN: 2382-64-1
CAS Name: [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate
OPENEYE Name: [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SYSTEMATIC NAME: [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
MOLECULAR FORMULA: C18H24N5O13P
MOLECULAR WEIGHT: 549.382621
SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O
Structure:
CAS RN: 5096-72-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H24N2O3
MOLECULAR WEIGHT: 364.43756
SMILES: COC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
Structure:
CAS RN: 75860-79-6
CAS Name: 1-(3-methylphenyl)-1-cyclopentanecarboxylic acid
OPENEYE Name: 1-(m-tolyl)cyclopentanecarboxylic acid
IUPAC Name: 1-(3-methylphenyl)cyclopentane-1-carboxylic acid
SYSTEMATIC NAME: 1-(3-methylphenyl)cyclopentane-1-carboxylic acid
MOLECULAR FORMULA: C13H16O2
MOLECULAR WEIGHT: 204.26494
SMILES: CC1=CC=CC(=C1)C2(CCCC2)C(=O)O
Structure:
CAS RN: 17301-81-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H26N2O5
MOLECULAR WEIGHT: 410.46294
SMILES: COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC
Structure:
CAS RN: 1736-09-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C23H26N2O5
MOLECULAR WEIGHT: 410.46294
SMILES: COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC
Structure:
CAS RN: 548-37-8
CAS Name: 7-methyl-5-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester
OPENEYE Name: methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
IUPAC Name: methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SYSTEMATIC NAME: methyl 1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-5-oxidanylidene-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
MOLECULAR FORMULA: C17H24O10
MOLECULAR WEIGHT: 388.36646
SMILES: CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
Structure:
CAS RN: 56113-42-9
CAS Name: 2-carbamoyl-3,4,5,6-tetrachlorobenzoic acid
OPENEYE Name: 2-carbamoyl-3,4,5,6-tetrachloro-benzoic acid
IUPAC Name: 2-carbamoyl-3,4,5,6-tetrachlorobenzoic acid
SYSTEMATIC NAME: 2-aminocarbonyl-3,4,5,6-tetrakis(chloranyl)benzoic acid
MOLECULAR FORMULA: C8H3Cl4NO3
MOLECULAR WEIGHT: 302.92632
SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O)C(=O)N
Structure:
CAS RN: 24241-84-7
CAS Name: 1-(5-ethyl-2-furanyl)ethanone
OPENEYE Name: 1-(5-ethyl-2-furyl)ethanone
IUPAC Name: 1-(5-ethylfuran-2-yl)ethanone
SYSTEMATIC NAME: 1-(5-ethylfuran-2-yl)ethanone
MOLECULAR FORMULA: C8H10O2
MOLECULAR WEIGHT: 138.1638
SMILES: CCC1=CC=C(O1)C(=O)C
Structure:
CAS RN: 22258-76-0
CAS Name: N-[2-(1,3-benzothiazol-2-ylthio)ethyl]aniline
OPENEYE Name: N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]aniline
IUPAC Name: N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]aniline
SYSTEMATIC NAME: N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]aniline
MOLECULAR FORMULA: C15H14N2S2
MOLECULAR WEIGHT: 286.41506
SMILES: C1=CC=C(C=C1)NCCSC2=NC3=CC=CC=C3S2
Structure:
CAS RN: 18963-37-6
CAS Name: 2,7-dimethyl-3-phenyl-1$l^{6},2-benzothiazine 1,1-dioxide
OPENEYE Name: 2,7-dimethyl-3-phenyl-1$l^{6},2-benzothiazine 1,1-dioxide
IUPAC Name: 2,7-dimethyl-3-phenyl-1$l^{6},2-benzothiazine 1,1-dioxide
SYSTEMATIC NAME: 2,7-dimethyl-3-phenyl-1$l^{6},2-benzothiazine 1,1-dioxide
MOLECULAR FORMULA: C16H15NO2S
MOLECULAR WEIGHT: 285.3608
SMILES: CC1=CC2=C(C=C1)C=C(N(S2(=O)=O)C)C3=CC=CC=C3
Structure:
CAS RN: 21434-07-1
CAS Name: 1-diphenylphosphoryl-5-(phenylmethylene)-2H-tetrazole
OPENEYE Name: 5-benzylidene-1-diphenylphosphoryl-2H-tetrazole
IUPAC Name: 5-benzylidene-1-diphenylphosphoryl-2H-tetrazole
SYSTEMATIC NAME: 1-diphenylphosphoryl-5-(phenylmethylidene)-2H-1,2,3,4-tetrazole
MOLECULAR FORMULA: C20H17N4OP
MOLECULAR WEIGHT: 360.348941
SMILES: C1=CC=C(C=C1)C=C2N=NNN2P(=O)(C3=CC=CC=C3)C4=CC=CC=C4
Structure:
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