CAS RN: 86120-58-3
CAS Name: 5,5-difluoropentane-1,4-diamine
OPENEYE Name: 5,5-difluoropentane-1,4-diamine
IUPAC Name: 5,5-difluoropentane-1,4-diamine
SYSTEMATIC NAME: 5,5-bis(fluoranyl)pentane-1,4-diamine
MOLECULAR FORMULA: C5H12F2N2
MOLECULAR WEIGHT: 138.158986
SMILES: C(CC(C(F)F)N)CN
Structure:
CAS RN: 92472-70-3
CAS Name: 4-[(2-chlorophenyl)methylthio]-1-methylimidazo[4,5-c]pyridine
OPENEYE Name: 4-[(2-chlorophenyl)methylsulfanyl]-1-methyl-imidazo[4,5-c]pyridine
IUPAC Name: 4-[(2-chlorophenyl)methylsulfanyl]-1-methylimidazo[4,5-c]pyridine
SYSTEMATIC NAME: 4-[(2-chlorophenyl)methylsulfanyl]-1-methyl-imidazo[4,5-c]pyridine
MOLECULAR FORMULA: C14H12ClN3S
MOLECULAR WEIGHT: 289.78318
SMILES: CN1C=NC2=C1C=CN=C2SCC3=CC=CC=C3Cl
Structure:
CAS RN: 42097-42-7
CAS Name: 2-(hydroxymethyl)-6-methyl-3-pyridinol
OPENEYE Name: 2-(hydroxymethyl)-6-methyl-pyridin-3-ol
IUPAC Name: 2-(hydroxymethyl)-6-methylpyridin-3-ol
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-methyl-pyridin-3-ol
MOLECULAR FORMULA: C7H9NO2
MOLECULAR WEIGHT: 139.15186
SMILES: CC1=NC(=C(C=C1)O)CO
Structure:
CAS RN: 42753-75-3
CAS Name: 5-amino-2-hydroxybenzoic acid methyl ester
OPENEYE Name: methyl 5-amino-2-hydroxy-benzoate
IUPAC Name: methyl 5-amino-2-hydroxybenzoate
SYSTEMATIC NAME: methyl 5-azanyl-2-oxidanyl-benzoate
MOLECULAR FORMULA: C8H9NO3
MOLECULAR WEIGHT: 167.16196
SMILES: COC(=O)C1=C(C=CC(=C1)N)O
Structure:
CAS RN: 40911-12-4
CAS Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid hydrochloride
OPENEYE Name: (2S)-2-amino-5-[[amino(nitramido)methylene]amino]pentanoic acid hydrochloride
IUPAC Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid hydrochloride
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]pentanoic acid hydrochloride
MOLECULAR FORMULA: C6H14ClN5O4
MOLECULAR WEIGHT: 255.65946
SMILES: C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-].Cl
Structure:
CAS RN: 85916-80-9
CAS Name: 2-acetyloxyethyl-amino-dimethylammonium
OPENEYE Name: 2-acetoxyethyl-amino-dimethyl-ammonium
IUPAC Name: 2-acetyloxyethyl-amino-dimethylazanium
SYSTEMATIC NAME: 2-acetyloxyethyl-azanyl-dimethyl-azanium
MOLECULAR FORMULA: C6H15N2O2+
MOLECULAR WEIGHT: 147.1955
SMILES: CC(=O)OCC[N+](C)(C)N
Structure:
CAS RN: 103773-03-1
CAS Name: (2S)-2,3-bis[[2-(benzoylthio)-1-oxoethyl]amino]propanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2,3-bis[(2-benzoylsulfanylacetyl)amino]propanoate
IUPAC Name: ethyl (2S)-2,3-bis[(2-benzoylsulfanylacetyl)amino]propanoate
SYSTEMATIC NAME: ethyl (2S)-2,3-bis[2-(phenylcarbonylsulfanyl)ethanoylamino]propanoate
MOLECULAR FORMULA: C23H24N2O6S2
MOLECULAR WEIGHT: 488.57646
SMILES: CCOC(=O)[C@H](CNC(=O)CSC(=O)C1=CC=CC=C1)NC(=O)CSC(=O)C2=CC=CC=C2
Structure:
CAS RN: 85916-30-9
CAS Name: (2S)-2,3-bis[[2-(benzoylthio)-1-oxoethyl]amino]propanoic acid ethyl ester
OPENEYE Name: ethyl (2S)-2,3-bis[(2-benzoylsulfanylacetyl)amino]propanoate
IUPAC Name: ethyl (2S)-2,3-bis[(2-benzoylsulfanylacetyl)amino]propanoate
SYSTEMATIC NAME: ethyl (2S)-2,3-bis[2-(phenylcarbonylsulfanyl)ethanoylamino]propanoate
MOLECULAR FORMULA: C23H24N2O6S2
MOLECULAR WEIGHT: 488.57646
SMILES: CCOC(=O)[C@H](CNC(=O)CSC(=O)C1=CC=CC=C1)NC(=O)CSC(=O)C2=CC=CC=C2
Structure:
CAS RN: 85911-04-2
CAS Name: (2S)-2-[[[(3R)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]-oxomethyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-(hydroxymethyl)-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(3R)-5-chloranyl-3-(hydroxymethyl)-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C20H18ClNO7
MOLECULAR WEIGHT: 419.81242
SMILES: C1[C@@H](OC(=O)C2=C(C(=CC(=C21)Cl)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)CO
Structure:
CAS RN: 85901-57-1
CAS Name: (2S)-N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]amino]-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(4-nitrophenyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C26H31N5O6
MOLECULAR WEIGHT: 509.55424
SMILES: CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3
Structure:
CAS RN: 85896-58-8
CAS Name: 5-tert-butyl-2-methyl-1,3-benzodioxole
OPENEYE Name: 5-tert-butyl-2-methyl-1,3-benzodioxole
IUPAC Name: 5-tert-butyl-2-methyl-1,3-benzodioxole
SYSTEMATIC NAME: 5-tert-butyl-2-methyl-1,3-benzodioxole
MOLECULAR FORMULA: C12H16O2
MOLECULAR WEIGHT: 192.25424
SMILES: CC1OC2=C(O1)C=C(C=C2)C(C)(C)C
Structure:
CAS RN: 39201-04-2
CAS Name: bis[4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
OPENEYE Name: bis[4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
IUPAC Name: bis[4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
SYSTEMATIC NAME: bis[4-[3-oxidanylidene-3-[2,4,6-tris(oxidanyl)phenyl]propyl]phenyl] hydrogen phosphate
MOLECULAR FORMULA: C30H27O12P
MOLECULAR WEIGHT: 610.501941
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)OP(=O)(O)OC3=CC=C(C=C3)CCC(=O)C4=C(C=C(C=C4O)O)O
Structure:
CAS RN: 1311-27-9
CAS Name: lanthanum(3+) trihydroxide
OPENEYE Name: lanthanum(3+) trihydroxide
IUPAC Name: lanthanum(3+) trihydroxide
SYSTEMATIC NAME: lanthanum(3+) trihydroxide
MOLECULAR FORMULA: H3LaO3
MOLECULAR WEIGHT: 189.92752
SMILES: [OH-].[OH-].[OH-].[La+3]
Structure:
CAS RN: 14507-19-8
CAS Name: lanthanum(3+) trihydroxide
OPENEYE Name: lanthanum(3+) trihydroxide
IUPAC Name: lanthanum(3+) trihydroxide
SYSTEMATIC NAME: lanthanum(3+) trihydroxide
MOLECULAR FORMULA: H3LaO3
MOLECULAR WEIGHT: 189.92752
SMILES: [OH-].[OH-].[OH-].[La+3]
Structure:
CAS RN: 39377-54-3
CAS Name: lanthanum(3+) trihydroxide
OPENEYE Name: lanthanum(3+) trihydroxide
IUPAC Name: lanthanum(3+) trihydroxide
SYSTEMATIC NAME: lanthanum(3+) trihydroxide
MOLECULAR FORMULA: H3LaO3
MOLECULAR WEIGHT: 189.92752
SMILES: [OH-].[OH-].[OH-].[La+3]
Structure:
CAS RN: 85888-68-2
CAS Name: 1-(2-aminophenyl)-3-(dimethylamino)-1-propanone
OPENEYE Name: 1-(2-aminophenyl)-3-(dimethylamino)propan-1-one
IUPAC Name: 1-(2-aminophenyl)-3-(dimethylamino)propan-1-one
SYSTEMATIC NAME: 1-(2-aminophenyl)-3-(dimethylamino)propan-1-one
MOLECULAR FORMULA: C11H16N2O
MOLECULAR WEIGHT: 192.25754
SMILES: CN(C)CCC(=O)C1=CC=CC=C1N
Structure:
CAS RN: 85872-58-8
CAS Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid
OPENEYE Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid
IUPAC Name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid
SYSTEMATIC NAME: 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzoic acid
MOLECULAR FORMULA: C14H12N4O4
MOLECULAR WEIGHT: 300.26948
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)C(=O)O
Structure:
CAS RN: 38561-06-7
CAS Name: 2-[3-chloro-4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-1,2,4-triazine-3,5-dione
OPENEYE Name: 2-[3-chloro-4-[(4-chlorophenyl)-hydroxy-methyl]phenyl]-1,2,4-triazine-3,5-dione
IUPAC Name: 2-[3-chloro-4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-1,2,4-triazine-3,5-dione
SYSTEMATIC NAME: 2-[3-chloranyl-4-[(4-chlorophenyl)-oxidanyl-methyl]phenyl]-1,2,4-triazine-3,5-dione
MOLECULAR FORMULA: C16H11Cl2N3O3
MOLECULAR WEIGHT: 364.18284
SMILES: C1=CC(=CC=C1C(C2=C(C=C(C=C2)N3C(=O)NC(=O)C=N3)Cl)O)Cl
Structure:
CAS RN: 85852-48-8
CAS Name: 3-(2-aminoethylthio)-2-hydroxypropanoic acid
OPENEYE Name: 3-(2-aminoethylsulfanyl)-2-hydroxy-propanoic acid
IUPAC Name: 3-(2-aminoethylsulfanyl)-2-hydroxypropanoic acid
SYSTEMATIC NAME: 3-(2-azanylethylsulfanyl)-2-oxidanyl-propanoic acid
MOLECULAR FORMULA: C5H11NO3S
MOLECULAR WEIGHT: 165.21074
SMILES: C(CSCC(C(=O)O)O)N
Structure:
CAS RN: 85819-03-0
CAS Name: piperidine-2,4-dicarboxylic acid
OPENEYE Name: piperidine-2,4-dicarboxylic acid
IUPAC Name: piperidine-2,4-dicarboxylic acid
SYSTEMATIC NAME: piperidine-2,4-dicarboxylic acid
MOLECULAR FORMULA: C7H11NO4
MOLECULAR WEIGHT: 173.16654
SMILES: C1CNC(CC1C(=O)O)C(=O)O
Structure:
CAS RN: 85807-50-7
CAS Name: (2S)-2-[[2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxypropanoic acid
OPENEYE Name: (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxy-propanoic acid
IUPAC Name: (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SYSTEMATIC NAME: (2S)-2-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-3-oxidanyl-propanoic acid
MOLECULAR FORMULA: C8H15N3O5
MOLECULAR WEIGHT: 233.2218
SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N
Structure:
CAS RN: 85798-96-5
CAS Name: 2-methylbutanoic acid [6-hydroxy-8-[2-(4-hydroxy-6-oxo-2-oxanyl)ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] ester
OPENEYE Name: [6-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
IUPAC Name: [6-hydroxy-8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SYSTEMATIC NAME: [7-methyl-6-oxidanyl-8-[2-(4-oxidanyl-6-oxidanylidene-oxan-2-yl)ethyl]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
MOLECULAR FORMULA: C23H34O6
MOLECULAR WEIGHT: 406.51246
SMILES: CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC3CC(CC(=O)O3)O)C)O
Structure:
CAS RN: 85775-46-8
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid
MOLECULAR FORMULA: C16H30N6O6
MOLECULAR WEIGHT: 402.446
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
Structure:
CAS RN: 85775-41-3
CAS Name: [(2S,3R,4R,5R)-2-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate
OPENEYE Name: [(2S,3R,4R,5R)-2-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
IUPAC Name: [(2S,3R,4R,5R)-2-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(2S,3R,4R,5R)-2-[2-azanyl-6,8-bis(oxidanylidene)-3,7-dihydropurin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
MOLECULAR FORMULA: C10H14N5O9P
MOLECULAR WEIGHT: 379.220021
SMILES: C([C@@H]1[C@H]([C@H]([C@H](O1)N2C3=C(C(=O)N=C(N3)N)NC2=O)OP(=O)(O)O)O)O
Structure:
CAS RN: 85766-69-4
CAS Name: (2S)-4,5-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]-3-furanone
OPENEYE Name: (2S)-4,5-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxy-ethyl]furan-3-one
IUPAC Name: (2S)-4,5-dihydroxy-2-[(1S)-1-hydroxy-2-phenoxyethyl]furan-3-one
SYSTEMATIC NAME: (2S)-4,5-bis(oxidanyl)-2-[(1S)-1-oxidanyl-2-phenoxy-ethyl]furan-3-one
MOLECULAR FORMULA: C12H12O6
MOLECULAR WEIGHT: 252.22008
SMILES: C1=CC=C(C=C1)OC[C@@H]([C@H]2C(=O)C(=C(O2)O)O)O
Structure:
CAS RN: 85763-07-1
CAS Name: hexadecanoic acid [2-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-3-(1-oxohexadecoxy)propyl] ester
OPENEYE Name: [2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-3-hexadecanoyloxy-propyl] hexadecanoate
IUPAC Name: [2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
SYSTEMATIC NAME: [2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-3-hexadecanoyloxy-propyl] hexadecanoate
MOLECULAR FORMULA: C49H85Cl2NO6
MOLECULAR WEIGHT: 855.1083
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl
Structure:
CAS RN: 85741-29-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H19ClN2O2S
MOLECULAR WEIGHT: 434.93786
SMILES: CSC1=NC2=CC=CC=C2N3C(=O)C(C3(C1)C4=CC=C(C=C4)Cl)OC5=CC=CC=C5
Structure:
CAS RN: 922-13-4
CAS Name: 2-(3,4-dihydroxyphenyl)ethyl-dimethylselenonium chloride
OPENEYE Name: 2-(3,4-dihydroxyphenyl)ethyl-dimethyl-selenonium chloride
IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl-dimethylselanium chloride
SYSTEMATIC NAME: 2-[3,4-bis(oxidanyl)phenyl]ethyl-dimethyl-selanium chloride
MOLECULAR FORMULA: C10H15ClO2Se
MOLECULAR WEIGHT: 281.6379
SMILES: C[Se+](C)CCC1=CC(=C(C=C1)O)O.[Cl-]
Structure:
CAS RN: 92-20-6
CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethylselenonium iodide
OPENEYE Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-selenonium iodide
IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethylselanium iodide
SYSTEMATIC NAME: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-selanium iodide
MOLECULAR FORMULA: C12H19IO2Se
MOLECULAR WEIGHT: 401.14253
SMILES: COC1=C(C=C(C=C1)CC[Se+](C)C)OC.[I-]
Structure:
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