CAS RN: 133331-79-0
CAS Name: 2-(4-amino-3-hydroxyphenyl)acetic acid
OPENEYE Name: 2-(4-amino-3-hydroxy-phenyl)acetic acid
IUPAC Name: 2-(4-amino-3-hydroxyphenyl)acetic acid
SYSTEMATIC NAME: 2-(4-azanyl-3-oxidanyl-phenyl)ethanoic acid
MOLECULAR FORMULA: C8H9NO3
MOLECULAR WEIGHT: 167.16196
SMILES: C1=CC(=C(C=C1CC(=O)O)O)N
Structure:
CAS RN: 133201-45-3
CAS Name: 4-hydroxy-1-[2-(3-pyridinyl)-1-piperidinyl]-1-undecanone
OPENEYE Name: 4-hydroxy-1-[2-(3-pyridyl)-1-piperidyl]undecan-1-one
IUPAC Name: 4-hydroxy-1-(2-pyridin-3-ylpiperidin-1-yl)undecan-1-one
SYSTEMATIC NAME: 4-oxidanyl-1-(2-pyridin-3-ylpiperidin-1-yl)undecan-1-one
MOLECULAR FORMULA: C21H34N2O2
MOLECULAR WEIGHT: 346.50686
SMILES: CCCCCCCC(CCC(=O)N1CCCCC1C2=CN=CC=C2)O
Structure:
CAS RN: 133174-26-2
CAS Name: 6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydrobenzofuran-5-ol
OPENEYE Name: 6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydrobenzofuran-5-ol
IUPAC Name: 6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
SYSTEMATIC NAME: 6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-ol
MOLECULAR FORMULA: C25H26O3
MOLECULAR WEIGHT: 374.47214
SMILES: C1C(OC2=CC(=C(C=C21)O)CCCOC3=CC=CC=C3)CCC4=CC=CC=C4
Structure:
CAS RN: 133083-42-8
CAS Name: (7R,8R,9S,10R,13S,14S,17S)-17-(fluoranylmethyl)-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (7R,8R,9S,10R,13S,14S,17S)-17-(fluoranylmethyl)-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (7R,8R,9S,10R,13S,14S,17S)-17-(fluoranylmethyl)-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (7R,8R,9S,10R,13S,14S,17S)-17-(fluoranylmethyl)-7,13-dimethyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C20H29FO2
MOLECULAR WEIGHT: 319.443998
SMILES: C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C[18F])O
Structure:
CAS RN: 124252-59-1
CAS Name: dodecanoic acid 1-pyrenylmethyl ester
OPENEYE Name: pyren-1-ylmethyl dodecanoate
IUPAC Name: pyren-1-ylmethyl dodecanoate
SYSTEMATIC NAME: pyren-1-ylmethyl dodecanoate
MOLECULAR FORMULA: C29H34O2
MOLECULAR WEIGHT: 414.57906
SMILES: CCCCCCCCCCCC(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
Structure:
CAS RN: 124097-52-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H20N2
MOLECULAR WEIGHT: 264.3648
SMILES: C[C@H]1[C@H]2C3=CC=CC=C3CC4=CC=CC=C4N2CN1C
Structure:
CAS RN: 123723-77-3
CAS Name: (3S,4S,5S,6R)-2-hydrazinyl-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (3S,4S,5S,6R)-2-hydrazino-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (3S,4S,5S,6R)-2-hydrazinyl-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (3S,4S,5S,6R)-2-diazanyl-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C6H14N2O5
MOLECULAR WEIGHT: 194.18576
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)NN)O)O)O)O
Structure:
CAS RN: 123715-02-6
CAS Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
OPENEYE Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoic acid
IUPAC Name: (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoic acid
MOLECULAR FORMULA: C11H15NO3
MOLECULAR WEIGHT: 209.2417
SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)O)N)C)O
Structure:
CAS RN: 123663-49-0
CAS Name: N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-1-benzopyran-3-yl]formamide
OPENEYE Name: N-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide
IUPAC Name: N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide
SYSTEMATIC NAME: N-[7-(methylsulfonylamino)-4-oxidanylidene-6-phenoxy-chromen-3-yl]methanamide
MOLECULAR FORMULA: C17H14N2O6S
MOLECULAR WEIGHT: 374.36786
SMILES: CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3
Structure:
CAS RN: 123529-38-4
CAS Name: 2,3-dihydroxy-4-(hydroxymethyl)-1-cyclopent-2-enone
OPENEYE Name: 2,3-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-one
IUPAC Name: 2,3-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-one
SYSTEMATIC NAME: 4-(hydroxymethyl)-2,3-bis(oxidanyl)cyclopent-2-en-1-one
MOLECULAR FORMULA: C6H8O4
MOLECULAR WEIGHT: 144.12532
SMILES: C1C(C(=C(C1=O)O)O)CO
Structure:
CAS RN: 123372-15-6
CAS Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-2-oxolanyl]-3H-purine-2,6-dione
OPENEYE Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-3H-purine-2,6-dione
IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-3H-purine-2,6-dione
SYSTEMATIC NAME: 9-[(2R,3R,4S,5R)-5-methyl-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione
MOLECULAR FORMULA: C10H12N4O5
MOLECULAR WEIGHT: 268.22608
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC(=O)NC3=O)O)O
Structure:
CAS RN: 113942-32-8
CAS Name: 3-(2-chloroethyl)-4-oxo-8-imidazo[5,1-d][1,2,3,5]tetrazinecarboxylic acid
OPENEYE Name: 3-(2-chloroethyl)-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
IUPAC Name: 3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
SYSTEMATIC NAME: 3-(2-chloroethyl)-4-oxidanylidene-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
MOLECULAR FORMULA: C7H6ClN5O3
MOLECULAR WEIGHT: 243.60724
SMILES: C1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)O
Structure:
CAS RN: 113855-10-0
CAS Name: 1-[2-(decylthio)ethyl]-2-pyrrolidinone
OPENEYE Name: 1-(2-decylsulfanylethyl)pyrrolidin-2-one
IUPAC Name: 1-(2-decylsulfanylethyl)pyrrolidin-2-one
SYSTEMATIC NAME: 1-(2-decylsulfanylethyl)pyrrolidin-2-one
MOLECULAR FORMULA: C16H31NOS
MOLECULAR WEIGHT: 285.48844
SMILES: CCCCCCCCCCSCCN1CCCC1=O
Structure:
CAS RN: 113779-16-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H12
MOLECULAR WEIGHT: 276.33068
SMILES: C1=CC=C2C(=C1)C3=C4C5=C(C=CC5=CC6=C4C2=CC=C6)C=C3
Structure:
CAS RN: 113759-19-6
CAS Name: 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-2-thiazolamine
OPENEYE Name: 4-[1-(3-fluoro-4-phenyl-phenyl)ethyl]-N-methyl-thiazol-2-amine
IUPAC Name: 4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
SYSTEMATIC NAME: 4-[1-(3-fluoranyl-4-phenyl-phenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
MOLECULAR FORMULA: C18H17FN2S
MOLECULAR WEIGHT: 312.404383
SMILES: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=CSC(=N3)NC
Structure:
CAS RN: 113741-09-6
CAS Name: 2,2-difluorobutane-1,4-diamine
OPENEYE Name: 2,2-difluorobutane-1,4-diamine
IUPAC Name: 2,2-difluorobutane-1,4-diamine
SYSTEMATIC NAME: 2,2-bis(fluoranyl)butane-1,4-diamine
MOLECULAR FORMULA: C4H10F2N2
MOLECULAR WEIGHT: 124.132406
SMILES: C(CN)C(CN)(F)F
Structure:
CAS RN: 113658-85-8
CAS Name: 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] ester
OPENEYE Name: O3-ethyl O5-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Name: 3-O-ethyl 5-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SYSTEMATIC NAME: O3-ethyl O5-[2-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
MOLECULAR FORMULA: C21H24N2O7S
MOLECULAR WEIGHT: 448.48946
SMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C)C
Structure:
CAS RN: 113548-97-3
CAS Name: 5-fluoro-1-(5-fluoro-3,4-dihydroxy-5-methyl-2-oxolanyl)pyrimidine-2,4-dione
OPENEYE Name: 5-fluoro-1-(5-fluoro-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl)pyrimidine-2,4-dione
IUPAC Name: 5-fluoro-1-(5-fluoro-3,4-dihydroxy-5-methyloxolan-2-yl)pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-fluoranyl-1-[5-fluoranyl-5-methyl-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
MOLECULAR FORMULA: C9H10F2N2O5
MOLECULAR WEIGHT: 264.182906
SMILES: CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)F
Structure:
CAS RN: 113342-81-7
CAS Name: 1-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olate
OPENEYE Name: 1-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olate
IUPAC Name: 1-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olate
SYSTEMATIC NAME: 1-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olate
MOLECULAR FORMULA: C10H9N3O
MOLECULAR WEIGHT: 187.19796
SMILES: C[N+]1=NC(=NC(=C1)[O-])C2=CC=CC=C2
Structure:
CAS RN: 113010-69-8
CAS Name: 1-cyclohexyl-1-phenyl-4-(1-piperidinyl)-1-butanol
OPENEYE Name: 1-cyclohexyl-1-phenyl-4-(1-piperidyl)butan-1-ol
IUPAC Name: 1-cyclohexyl-1-phenyl-4-piperidin-1-ylbutan-1-ol
SYSTEMATIC NAME: 1-cyclohexyl-1-phenyl-4-piperidin-1-yl-butan-1-ol
MOLECULAR FORMULA: C21H33NO
MOLECULAR WEIGHT: 315.49282
SMILES: C1CCC(CC1)C(CCCN2CCCCC2)(C3=CC=CC=C3)O
Structure:
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