CAS RN: 121067-20-7
CAS Name: hexadecanoic acid [2-(4-amino-1-oxobutoxy)-3-(1-oxohexadecoxy)propyl] ester hydrochloride
OPENEYE Name: [2-(4-aminobutanoyloxy)-3-hexadecanoyloxy-propyl] hexadecanoate hydrochloride
IUPAC Name: [2-(4-aminobutanoyloxy)-3-hexadecanoyloxypropyl] hexadecanoate hydrochloride
SYSTEMATIC NAME: [2-(4-azanylbutanoyloxy)-3-hexadecanoyloxy-propyl] hexadecanoate hydrochloride
MOLECULAR FORMULA: C39H76ClNO6
MOLECULAR WEIGHT: 690.47684
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCN.Cl
Structure:
CAS RN: 121064-77-5
CAS Name: 5-[3-(2-nitro-1-imidazolyl)propyl]phenanthridin-5-ium bromide
OPENEYE Name: 5-[3-(2-nitroimidazol-1-yl)propyl]phenanthridin-5-ium bromide
IUPAC Name: 5-[3-(2-nitroimidazol-1-yl)propyl]phenanthridin-5-ium bromide
SYSTEMATIC NAME: 5-[3-(2-nitroimidazol-1-yl)propyl]phenanthridin-5-ium bromide
MOLECULAR FORMULA: C19H17BrN4O2
MOLECULAR WEIGHT: 413.26788
SMILES: C1=CC=C2C(=C1)C=[N+](C3=CC=CC=C23)CCCN4C=CN=C4[N+](=O)[O-].[Br-]
Structure:
CAS RN: 106486-96-8
CAS Name: 10-amino-6-methyl-2,4,7,8,9,10-hexahydro-1H-benzo[f]quinolin-3-one
OPENEYE Name: 10-amino-6-methyl-2,4,7,8,9,10-hexahydro-1H-benzo[f]quinolin-3-one
IUPAC Name: 10-amino-6-methyl-2,4,7,8,9,10-hexahydro-1H-benzo[f]quinolin-3-one
SYSTEMATIC NAME: 10-azanyl-6-methyl-2,4,7,8,9,10-hexahydro-1H-benzo[f]quinolin-3-one
MOLECULAR FORMULA: C14H18N2O
MOLECULAR WEIGHT: 230.30552
SMILES: CC1=CC2=C(CCC(=O)N2)C3=C1CCCC3N
Structure:
CAS RN: 121055-53-6
CAS Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5H-imidazo[2,1-b]purin-4-one
OPENEYE Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5H-imidazo[2,1-b]purin-4-one
IUPAC Name: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one
SYSTEMATIC NAME: 1-[(4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5H-imidazo[2,1-b]purin-4-one
MOLECULAR FORMULA: C12H13N5O4
MOLECULAR WEIGHT: 291.26272
SMILES: C1[C@@H]([C@H](OC1N2C=NC3=C2N4C=CN=C4NC3=O)CO)O
Structure:
CAS RN: 121055-10-5
CAS Name: (3S,4R)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
OPENEYE Name: (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-chromane-6-carbonitrile
IUPAC Name: (3S,4R)-3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
SYSTEMATIC NAME: (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(3-oxidanylidenecyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
MOLECULAR FORMULA: C17H17NO4
MOLECULAR WEIGHT: 299.32118
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C
Structure:
CAS RN: 121054-06-6
CAS Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(N-methylanilino)oxy-2-oxanecarboxylic acid
OPENEYE Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(N-methylanilino)oxy-tetrahydropyran-2-carboxylic acid
IUPAC Name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(N-methylanilino)oxyoxane-2-carboxylic acid
SYSTEMATIC NAME: (2S,3S,4S,5R)-6-[methyl(phenyl)amino]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
MOLECULAR FORMULA: C13H17NO7
MOLECULAR WEIGHT: 299.27658
SMILES: CN(C1=CC=CC=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
Structure:
CAS RN: 121048-14-4
CAS Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-yl-2-butanamine; 2-[(4-hydroxyphenyl)-oxomethyl]benzoic acid
OPENEYE Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-(2-thienyl)butan-2-amine; 2-(4-hydroxybenzoyl)benzoic acid
IUPAC Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-ylbutan-2-amine; 2-(4-hydroxybenzoyl)benzoic acid
SYSTEMATIC NAME: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-yl-butan-2-amine; 2-(4-hydroxyphenyl)carbonylbenzoic acid
MOLECULAR FORMULA: C33H37NO7S
MOLECULAR WEIGHT: 591.71438
SMILES: CCC(COCC1=CC(=C(C=C1)OC)OC)(C2=CC=CS2)N(C)C.C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O
Structure:
CAS RN: 149998-21-0
CAS Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-yl-2-butanamine; 2-[(4-hydroxyphenyl)-oxomethyl]benzoic acid
OPENEYE Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-(2-thienyl)butan-2-amine; 2-(4-hydroxybenzoyl)benzoic acid
IUPAC Name: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-ylbutan-2-amine; 2-(4-hydroxybenzoyl)benzoic acid
SYSTEMATIC NAME: 1-[(3,4-dimethoxyphenyl)methoxy]-N,N-dimethyl-2-thiophen-2-yl-butan-2-amine; 2-(4-hydroxyphenyl)carbonylbenzoic acid
MOLECULAR FORMULA: C33H37NO7S
MOLECULAR WEIGHT: 591.71438
SMILES: CCC(COCC1=CC(=C(C=C1)OC)OC)(C2=CC=CS2)N(C)C.C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O
Structure:
CAS RN: 106476-71-5
CAS Name: 5,5-diethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-diazinane-2,4,6-trione
OPENEYE Name: 5,5-diethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]hexahydropyrimidine-2,4,6-trione
IUPAC Name: 5,5-diethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
SYSTEMATIC NAME: 5,5-diethyl-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
MOLECULAR FORMULA: C14H22N2O8
MOLECULAR WEIGHT: 346.33308
SMILES: CCC1(C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC
Structure:
CAS RN: 121043-32-1
CAS Name: 2-(4-fluoro-N-methylanilino)-2-methylpropanoic acid
OPENEYE Name: 2-(4-fluoro-N-methyl-anilino)-2-methyl-propanoic acid
IUPAC Name: 2-(4-fluoro-N-methylanilino)-2-methylpropanoic acid
SYSTEMATIC NAME: 2-[(4-fluorophenyl)-methyl-amino]-2-methyl-propanoic acid
MOLECULAR FORMULA: C11H14FNO2
MOLECULAR WEIGHT: 211.232763
SMILES: CC(C)(C(=O)O)N(C)C1=CC=C(C=C1)F
Structure:
CAS RN: 121043-30-9
CAS Name: octadecanoic acid [3-(1-oxooctadecoxy)-2-(1-oxooctoxy)propyl] ester
OPENEYE Name: (3-octadecanoyloxy-2-octanoyloxy-propyl) octadecanoate
IUPAC Name: (3-octadecanoyloxy-2-octanoyloxypropyl) octadecanoate
SYSTEMATIC NAME: (3-octadecanoyloxy-2-octanoyloxy-propyl) octadecanoate
MOLECULAR FORMULA: C47H90O6
MOLECULAR WEIGHT: 752.206555
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O[13C](=O)CCCCCCC
Structure:
CAS RN: 121034-91-1
CAS Name: (2S)-N-[2-[4-(9-acridinylamino)anilino]-1-oxoethyl]-6-amino-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]hexanamide
OPENEYE Name: (2S)-N-[2-[4-(acridin-9-ylamino)anilino]acetyl]-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4H-imidazol-4-yl)propanoyl]amino]hexanamide
IUPAC Name: (2S)-N-[2-[4-(acridin-9-ylamino)anilino]acetyl]-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4H-imidazol-4-yl)propanoyl]amino]hexanamide
SYSTEMATIC NAME: (2S)-N-[2-[[4-(acridin-9-ylamino)phenyl]amino]ethanoyl]-6-azanyl-2-[[(2S)-2-(2-azanylethanoylamino)-3-(4H-imidazol-4-yl)propanoyl]amino]hexanamide
MOLECULAR FORMULA: C35H40N10O4
MOLECULAR WEIGHT: 664.7567
SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NCC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5C=NC=N5)NC(=O)CN
Structure:
CAS RN: 121034-90-0
CAS Name: 2-[2-[2-[[(2S)-6-amino-1-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxohexan-2-yl]amino]ethyl]-4-thiazolyl]-4-thiazolecarboxylic acid methyl ester
OPENEYE Name: methyl 2-[2-[2-[[(1S)-5-amino-1-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4H-imidazol-4-yl)propanoyl]carbamoyl]pentyl]amino]ethyl]thiazol-4-yl]thiazole-4-carboxylate
IUPAC Name: methyl 2-[2-[2-[[(2S)-6-amino-1-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-1-oxohexan-2-yl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
SYSTEMATIC NAME: methyl 2-[2-[2-[[(2S)-6-azanyl-1-[[(2S)-2-(2-azanylethanoylamino)-3-(4H-imidazol-4-yl)propanoyl]amino]-1-oxidanylidene-hexan-2-yl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylate
MOLECULAR FORMULA: C24H33N9O5S2
MOLECULAR WEIGHT: 591.70612
SMILES: COC(=O)C1=CSC(=N1)C2=CSC(=N2)CCN[C@@H](CCCCN)C(=O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)CN
Structure:
CAS RN: 121032-22-2
CAS Name: pentanoic acid [(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-methoxy-9-purinyl)-3-oxolanyl] ester
OPENEYE Name: [(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)tetrahydrofuran-3-yl] pentanoate
IUPAC Name: [(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-yl] pentanoate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-4-oxidanyl-oxolan-3-yl] pentanoate
MOLECULAR FORMULA: C16H22N4O6
MOLECULAR WEIGHT: 366.36908
SMILES: CCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3OC)CO)O
Structure:
CAS RN: 106464-24-8
CAS Name: 2-[(1S,4R)-8-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid ethyl ester
OPENEYE Name: ethyl 2-[(1S,4R)-4-allyl-8-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetate
IUPAC Name: ethyl 2-[(1S,4R)-8-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetate
SYSTEMATIC NAME: ethyl 2-[(1S,4R)-8-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]ethanoate
MOLECULAR FORMULA: C21H27NO2
MOLECULAR WEIGHT: 325.44458
SMILES: CCC1=CC=CC2=C1NC3=C2[C@H](CC[C@H]3CC(=O)OCC)CC=C
Structure:
CAS RN: 106463-72-3
CAS Name: 2-azido-7,8-dibromo-3-iododibenzo-p-dioxin
OPENEYE Name: 2-azido-7,8-dibromo-3-iodo-dibenzo-p-dioxin
IUPAC Name: 2-azido-7,8-dibromo-3-iododibenzo-p-dioxin
SYSTEMATIC NAME: 2-azido-7,8-bis(bromanyl)-3-iodanyl-dibenzo-p-dioxin
MOLECULAR FORMULA: C12H4Br2IN3O2
MOLECULAR WEIGHT: 508.89153
SMILES: C1=C(C(=CC2=C1OC3=CC(=C(C=C3O2)Br)Br)I)N=[N+]=[N-]
Structure:
CAS RN: 106463-20-1
CAS Name: 3,3-diethyl-5-methyl-1-prop-2-enylpiperidine-2,4-dione
OPENEYE Name: 1-allyl-3,3-diethyl-5-methyl-piperidine-2,4-dione
IUPAC Name: 3,3-diethyl-5-methyl-1-prop-2-enylpiperidine-2,4-dione
SYSTEMATIC NAME: 3,3-diethyl-5-methyl-1-prop-2-enyl-piperidine-2,4-dione
MOLECULAR FORMULA: C13H21NO2
MOLECULAR WEIGHT: 223.31134
SMILES: CCC1(C(=O)C(CN(C1=O)CC=C)C)CC
Structure:
CAS RN: 106455-06-5
CAS Name: 3-[[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid
OPENEYE Name: 3-[[1-benzyl-2-(4-guanidinobutylamino)-2-oxo-ethyl]carbamoyl]oxirane-2-carboxylic acid
IUPAC Name: 3-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SYSTEMATIC NAME: 3-[[1-[4-[bis(azanyl)methylideneamino]butylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]oxirane-2-carboxylic acid
MOLECULAR FORMULA: C18H25N5O5
MOLECULAR WEIGHT: 391.4216
SMILES: C1=CC=C(C=C1)CC(C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O
Structure:
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