CAS RN: 52431-78-4
CAS Name: 4-(5-sulfanylidene-2H-tetrazol-1-yl)phenolate
OPENEYE Name: 4-(5-thioxo-2H-tetrazol-1-yl)phenolate
IUPAC Name: 4-(5-sulfanylidene-2H-tetrazol-1-yl)phenolate
SYSTEMATIC NAME: 4-(5-sulfanylidene-2H-1,2,3,4-tetrazol-1-yl)phenolate
MOLECULAR FORMULA: C7H5N4OS-
MOLECULAR WEIGHT: 193.2058
SMILES: C1=CC(=CC=C1N2C(=S)N=NN2)[O-]
Structure:
CAS RN: 391248-24-1
CAS Name: 5-(4-hydroxyphenyl)-4-oxazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 5-(4-hydroxyphenyl)oxazole-4-carboxylate
IUPAC Name: ethyl 5-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
SYSTEMATIC NAME: ethyl 5-(4-hydroxyphenyl)-1,3-oxazole-4-carboxylate
MOLECULAR FORMULA: C12H11NO4
MOLECULAR WEIGHT: 233.22004
SMILES: CCOC(=O)C1=C(OC=N1)C2=CC=C(C=C2)O
Structure:
CAS RN: 391248-23-0
CAS Name: 2-(4-bromophenyl)-4-oxazolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 2-(4-bromophenyl)oxazole-4-carboxylate
IUPAC Name: ethyl 2-(4-bromophenyl)-1,3-oxazole-4-carboxylate
SYSTEMATIC NAME: ethyl 2-(4-bromophenyl)-1,3-oxazole-4-carboxylate
MOLECULAR FORMULA: C12H10BrNO3
MOLECULAR WEIGHT: 296.1167
SMILES: CCOC(=O)C1=COC(=N1)C2=CC=C(C=C2)Br
Structure:
CAS RN: 510754-90-2
CAS Name: 9-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]nonylammonium
OPENEYE Name: 9-(tert-butoxycarbonylamino)nonylammonium
IUPAC Name: 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonylazanium
SYSTEMATIC NAME: 9-[(2-methylpropan-2-yl)oxycarbonylamino]nonylazanium
MOLECULAR FORMULA: C14H31N2O2+
MOLECULAR WEIGHT: 259.40814
SMILES: CC(C)(C)OC(=O)NCCCCCCCCC[NH3+]
Structure:
CAS RN: 88829-82-7
CAS Name: 8-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]octylammonium
OPENEYE Name: 8-(tert-butoxycarbonylamino)octylammonium
IUPAC Name: 8-[(2-methylpropan-2-yl)oxycarbonylamino]octylazanium
SYSTEMATIC NAME: 8-[(2-methylpropan-2-yl)oxycarbonylamino]octylazanium
MOLECULAR FORMULA: C13H29N2O2+
MOLECULAR WEIGHT: 245.38156
SMILES: CC(C)(C)OC(=O)NCCCCCCCC[NH3+]
Structure:
CAS RN: 99733-18-3
CAS Name: 7-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]heptylammonium
OPENEYE Name: 7-(tert-butoxycarbonylamino)heptylammonium
IUPAC Name: 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptylazanium
SYSTEMATIC NAME: 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptylazanium
MOLECULAR FORMULA: C12H27N2O2+
MOLECULAR WEIGHT: 231.35498
SMILES: CC(C)(C)OC(=O)NCCCCCCC[NH3+]
Structure:
CAS RN: 136954-25-1
CAS Name: acetic acid [(3S)-3-(acetylthio)hexyl] ester
OPENEYE Name: [(3S)-3-acetylsulfanylhexyl] acetate
IUPAC Name: [(3S)-3-acetylsulfanylhexyl] acetate
SYSTEMATIC NAME: [(3S)-3-ethanoylsulfanylhexyl] ethanoate
MOLECULAR FORMULA: C10H18O3S
MOLECULAR WEIGHT: 218.31312
SMILES: CCC[C@@H](CCOC(=O)C)SC(=O)C
Structure:
CAS RN: 53249-34-6
CAS Name: (2R)-2-(4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]acetate
OPENEYE Name: (2R)-2-(tert-butoxycarbonylamino)-2-(4-hydroxyphenyl)acetate
IUPAC Name: (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SYSTEMATIC NAME: (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoate
MOLECULAR FORMULA: C13H16NO5-
MOLECULAR WEIGHT: 266.26984
SMILES: CC(C)(C)OC(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)[O-]
Structure:
CAS RN: 53249-34-6
CAS Name: (2S)-2-(4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]acetate
OPENEYE Name: (2S)-2-(tert-butoxycarbonylamino)-2-(4-hydroxyphenyl)acetate
IUPAC Name: (2S)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SYSTEMATIC NAME: (2S)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoate
MOLECULAR FORMULA: C13H16NO5-
MOLECULAR WEIGHT: 266.26984
SMILES: CC(C)(C)OC(=O)N[C@@H](C1=CC=C(C=C1)O)C(=O)[O-]
Structure:
CAS RN: 5174-90-3
CAS Name: 3-ethoxycarbonyl-1,8-naphthyridin-2-olate
OPENEYE Name: 3-ethoxycarbonyl-1,8-naphthyridin-2-olate
IUPAC Name: 3-ethoxycarbonyl-1,8-naphthyridin-2-olate
SYSTEMATIC NAME: 3-ethoxycarbonyl-1,8-naphthyridin-2-olate
MOLECULAR FORMULA: C11H9N2O3-
MOLECULAR WEIGHT: 217.20076
SMILES: CCOC(=O)C1=C(N=C2C(=C1)C=CC=N2)[O-]
Structure:
CAS RN: 884494-52-4
CAS Name: 3-bromo-2-fluoro-4-iodopyridine
OPENEYE Name: 3-bromo-2-fluoro-4-iodo-pyridine
IUPAC Name: 3-bromo-2-fluoro-4-iodopyridine
SYSTEMATIC NAME: 3-bromanyl-2-fluoranyl-4-iodanyl-pyridine
MOLECULAR FORMULA: C5H2BrFIN
MOLECULAR WEIGHT: 301.882953
SMILES: C1=CN=C(C(=C1I)Br)F
Structure:
CAS RN: 884494-36-4
CAS Name: 3-bromo-2-chloro-5-fluoropyridine
OPENEYE Name: 3-bromo-2-chloro-5-fluoro-pyridine
IUPAC Name: 3-bromo-2-chloro-5-fluoropyridine
SYSTEMATIC NAME: 3-bromanyl-2-chloranyl-5-fluoranyl-pyridine
MOLECULAR FORMULA: C5H2BrClFN
MOLECULAR WEIGHT: 210.431483
SMILES: C1=C(C=NC(=C1Br)Cl)F
Structure:
CAS RN: 374633-32-6
CAS Name: 2-chloro-3-fluoro-6-methylpyridine
OPENEYE Name: 2-chloro-3-fluoro-6-methyl-pyridine
IUPAC Name: 2-chloro-3-fluoro-6-methylpyridine
SYSTEMATIC NAME: 2-chloranyl-3-fluoranyl-6-methyl-pyridine
MOLECULAR FORMULA: C6H5ClFN
MOLECULAR WEIGHT: 145.562003
SMILES: CC1=NC(=C(C=C1)F)Cl
Structure:
CAS RN: 375368-86-8
CAS Name: 3-fluoro-6-methoxy-2-methylpyridine
OPENEYE Name: 3-fluoro-6-methoxy-2-methyl-pyridine
IUPAC Name: 3-fluoro-6-methoxy-2-methylpyridine
SYSTEMATIC NAME: 3-fluoranyl-6-methoxy-2-methyl-pyridine
MOLECULAR FORMULA: C7H8FNO
MOLECULAR WEIGHT: 141.142923
SMILES: CC1=C(C=CC(=N1)OC)F
Structure:
CAS RN: 375368-85-7
CAS Name: 6-fluoro-2-methyl-3-pyridinecarbonitrile
OPENEYE Name: 6-fluoro-2-methyl-pyridine-3-carbonitrile
IUPAC Name: 6-fluoro-2-methylpyridine-3-carbonitrile
SYSTEMATIC NAME: 6-fluoranyl-2-methyl-pyridine-3-carbonitrile
MOLECULAR FORMULA: C7H5FN2
MOLECULAR WEIGHT: 136.126403
SMILES: CC1=C(C=CC(=N1)F)C#N
Structure:
CAS RN: 375368-84-6
CAS Name: 5-chloro-2-fluoro-3-methylpyridine
OPENEYE Name: 5-chloro-2-fluoro-3-methyl-pyridine
IUPAC Name: 5-chloro-2-fluoro-3-methylpyridine
SYSTEMATIC NAME: 5-chloranyl-2-fluoranyl-3-methyl-pyridine
MOLECULAR FORMULA: C6H5ClFN
MOLECULAR WEIGHT: 145.562003
SMILES: CC1=CC(=CN=C1F)Cl
Structure:
CAS RN: 54957-80-1
CAS Name: 2-fluoro-6-methyl-3-pyridinecarbonitrile
OPENEYE Name: 2-fluoro-6-methyl-pyridine-3-carbonitrile
IUPAC Name: 2-fluoro-6-methylpyridine-3-carbonitrile
SYSTEMATIC NAME: 2-fluoranyl-6-methyl-pyridine-3-carbonitrile
MOLECULAR FORMULA: C7H5FN2
MOLECULAR WEIGHT: 136.126403
SMILES: CC1=NC(=C(C=C1)C#N)F
Structure:
CAS RN: 375368-78-8
CAS Name: 3-bromo-2-fluoro-6-methylpyridine
OPENEYE Name: 3-bromo-2-fluoro-6-methyl-pyridine
IUPAC Name: 3-bromo-2-fluoro-6-methylpyridine
SYSTEMATIC NAME: 3-bromanyl-2-fluoranyl-6-methyl-pyridine
MOLECULAR FORMULA: C6H5BrFN
MOLECULAR WEIGHT: 190.013003
SMILES: CC1=NC(=C(C=C1)Br)F
Structure:
CAS RN: 29527-27-3
CAS Name: 5-(4-chlorophenyl)-4-methyl-1,2,4-triazole-3-thiolate
OPENEYE Name: 5-(4-chlorophenyl)-4-methyl-1,2,4-triazole-3-thiolate
IUPAC Name: 5-(4-chlorophenyl)-4-methyl-1,2,4-triazole-3-thiolate
SYSTEMATIC NAME: 5-(4-chlorophenyl)-4-methyl-1,2,4-triazole-3-thiolate
MOLECULAR FORMULA: C9H7ClN3S-
MOLECULAR WEIGHT: 224.68998
SMILES: CN1C(=NN=C1[S-])C2=CC=C(C=C2)Cl
Structure:
CAS RN: 23288-90-6
CAS Name: 5-(phenylmethyl)-1,3,4-oxadiazole-2-thiolate
OPENEYE Name: 5-benzyl-1,3,4-oxadiazole-2-thiolate
IUPAC Name: 5-benzyl-1,3,4-oxadiazole-2-thiolate
SYSTEMATIC NAME: 5-(phenylmethyl)-1,3,4-oxadiazole-2-thiolate
MOLECULAR FORMULA: C9H7N2OS-
MOLECULAR WEIGHT: 191.22968
SMILES: C1=CC=C(C=C1)CC2=NN=C(O2)[S-]
Structure:
CAS RN: 160521-72-2
CAS Name: [(2R)-1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-yl]ammonium
OPENEYE Name: [(1R)-1-methyl-2-[5-(2-thienylmethoxy)-1H-indol-3-yl]ethyl]ammonium
IUPAC Name: [(2R)-1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-yl]azanium
SYSTEMATIC NAME: [(2R)-1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-yl]azanium
MOLECULAR FORMULA: C16H19N2OS+
MOLECULAR WEIGHT: 287.39986
SMILES: C[C@H](CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)[NH3+]
Structure:
CAS RN: 33050-32-7
CAS Name: 6-chloro-1,2-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-one
OPENEYE Name: 6-chloro-1,2-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-one
IUPAC Name: 6-chloro-1,2-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-one
SYSTEMATIC NAME: 6-chloranyl-1,2-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-one
MOLECULAR FORMULA: C5H4ClN4O+
MOLECULAR WEIGHT: 171.56446
SMILES: C1=CC(=N[N+]2=C1NNC2=O)Cl
Structure:
CAS RN: 952182-17-1
CAS Name: 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester
OPENEYE Name: methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Name: methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SYSTEMATIC NAME: methyl 5-nitro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
MOLECULAR FORMULA: C9H7N3O4
MOLECULAR WEIGHT: 221.16958
SMILES: COC(=O)C1=CC2=CC(=CN=C2N1)[N+](=O)[O-]
Structure:
CAS RN: 117954-76-4
CAS Name: 2-oxo-2-(1H-pyrrol-3-yl)acetate
OPENEYE Name: 2-oxo-2-(1H-pyrrol-3-yl)acetate
IUPAC Name: 2-oxo-2-(1H-pyrrol-3-yl)acetate
SYSTEMATIC NAME: 2-oxidanylidene-2-(1H-pyrrol-3-yl)ethanoate
MOLECULAR FORMULA: C6H4NO3-
MOLECULAR WEIGHT: 138.10086
SMILES: C1=CNC=C1C(=O)C(=O)[O-]
Structure:
CAS RN: 123719-65-3
CAS Name: (2R,3S)-3-methyl-2-piperidin-1-iumcarboxylate
OPENEYE Name: (2R,3S)-3-methylpiperidin-1-ium-2-carboxylate
IUPAC Name: (2R,3S)-3-methylpiperidin-1-ium-2-carboxylate
SYSTEMATIC NAME: (2R,3S)-3-methylpiperidin-1-ium-2-carboxylate
MOLECULAR FORMULA: C7H13NO2
MOLECULAR WEIGHT: 143.18362
SMILES: C[C@H]1CCC[NH2+][C@H]1C(=O)[O-]
Structure:
CAS RN: 146621-93-4
CAS Name: (2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-(1-naphthalenyl)acetate
OPENEYE Name: (2S)-2-(tert-butoxycarbonylamino)-2-(1-naphthyl)acetate
IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetate
SYSTEMATIC NAME: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yl-ethanoate
MOLECULAR FORMULA: C17H18NO4-
MOLECULAR WEIGHT: 300.32912
SMILES: CC(C)(C)OC(=O)N[C@@H](C1=CC=CC2=CC=CC=C21)C(=O)[O-]
Structure:
CAS RN: 168903-03-5
CAS Name: (1R,3S)-3-ammonio-2,3-dihydro-1H-indene-1-carboxylate
OPENEYE Name: (1R,3S)-3-azaniumylindane-1-carboxylate
IUPAC Name: (1R,3S)-3-azaniumyl-2,3-dihydro-1H-indene-1-carboxylate
SYSTEMATIC NAME: (1R,3S)-3-azaniumyl-2,3-dihydro-1H-indene-1-carboxylate
MOLECULAR FORMULA: C10H11NO2
MOLECULAR WEIGHT: 177.19984
SMILES: C1[C@H](C2=CC=CC=C2[C@H]1[NH3+])C(=O)[O-]
Structure:
CAS RN: 19921-88-1
CAS Name: 5-(propylthio)-1,3,4-thiadiazole-2-thiolate
OPENEYE Name: 5-propylsulfanyl-1,3,4-thiadiazole-2-thiolate
IUPAC Name: 5-propylsulfanyl-1,3,4-thiadiazole-2-thiolate
SYSTEMATIC NAME: 5-propylsulfanyl-1,3,4-thiadiazole-2-thiolate
MOLECULAR FORMULA: C5H7N2S3-
MOLECULAR WEIGHT: 191.31748
SMILES: CCCSC1=NN=C(S1)[S-]
Structure:
CAS RN: 220497-69-8
CAS Name: (3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxobutanoate
OPENEYE Name: (3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxo-butanoate
IUPAC Name: (3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxobutanoate
SYSTEMATIC NAME: (3S)-3-(cyclohexylmethyl)-4-methoxy-4-oxidanylidene-butanoate
MOLECULAR FORMULA: C12H19O4-
MOLECULAR WEIGHT: 227.27686
SMILES: COC(=O)[C@@H](CC1CCCCC1)CC(=O)[O-]
Structure:
CAS RN: 6828-42-8
CAS Name: 4-(3-carboxylatopropylammonio)butanoate
OPENEYE Name: 4-(3-carboxylatopropylammonio)butanoate
IUPAC Name: 4-(3-carboxylatopropylazaniumyl)butanoate
SYSTEMATIC NAME: 4-[(4-oxidanidyl-4-oxidanylidene-butyl)azaniumyl]butanoate
MOLECULAR FORMULA: C8H14NO4-
MOLECULAR WEIGHT: 188.20106
SMILES: C(CC(=O)[O-])C[NH2+]CCCC(=O)[O-]
Structure:
CAS RN: 88519-57-7
CAS Name: 4-[(5-chloro-2-naphthalenyl)sulfonylamino]butylammonium
OPENEYE Name: 4-[(5-chloro-2-naphthyl)sulfonylamino]butylammonium
IUPAC Name: 4-[(5-chloronaphthalen-2-yl)sulfonylamino]butylazanium
SYSTEMATIC NAME: 4-[(5-chloranylnaphthalen-2-yl)sulfonylamino]butylazanium
MOLECULAR FORMULA: C14H18ClN2O2S+
MOLECULAR WEIGHT: 313.82292
SMILES: C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl
Structure:
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