CAS RN: 20098-14-0
CAS Name: (1R,3S)-5-hydroxy-2-adamantanone
OPENEYE Name: (1R,3S)-5-hydroxyadamantan-2-one
IUPAC Name: (1R,3S)-5-hydroxyadamantan-2-one
SYSTEMATIC NAME: (1R,3S)-5-oxidanyladamantan-2-one
MOLECULAR FORMULA: C10H14O2
MOLECULAR WEIGHT: 166.21696
SMILES: C1[C@@H]2CC3(C[C@@H](C2=O)CC1C3)O
Structure:
CAS RN: 1234-30-6
CAS Name: 1,3-bis(4-ethoxyphenyl)thiourea
OPENEYE Name: 1,3-bis(4-ethoxyphenyl)thiourea
IUPAC Name: 1,3-bis(4-ethoxyphenyl)thiourea
SYSTEMATIC NAME: 1,3-bis(4-ethoxyphenyl)thiourea
MOLECULAR FORMULA: C17H20N2O2S
MOLECULAR WEIGHT: 316.4179
SMILES: CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC
Structure:
CAS RN: 1668-19-5
CAS Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C19H21NO
MOLECULAR WEIGHT: [(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-dimethyl-amine
SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31
Structure:
CAS RN: 84-17-3
CAS Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
OPENEYE Name: 4-[(E,1E)-1-ethylidene-2-(4-hydroxyphenyl)but-2-enyl]phenol
IUPAC Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
SYSTEMATIC NAME: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
MOLECULAR FORMULA: C18H18O2
MOLECULAR WEIGHT: 266.33432
SMILES: C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
Structure:
CAS RN: 13029-44-2
CAS Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
OPENEYE Name: 4-[(E,1E)-1-ethylidene-2-(4-hydroxyphenyl)but-2-enyl]phenol
IUPAC Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
SYSTEMATIC NAME: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
MOLECULAR FORMULA: C18H18O2
MOLECULAR WEIGHT: 266.33432
SMILES: C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
Structure:
CAS RN: 22090-87-5
CAS Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
OPENEYE Name: 4-[(E,1E)-1-ethylidene-2-(4-hydroxyphenyl)but-2-enyl]phenol
IUPAC Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
SYSTEMATIC NAME: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
MOLECULAR FORMULA: C18H18O2
MOLECULAR WEIGHT: 266.33432
SMILES: C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O
Structure:
CAS RN: 1668-19-5
CAS Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C19H21NO
MOLECULAR WEIGHT: 279.37614
SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31
Structure:
CAS RN: 3607-18-9
CAS Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C19H21NO
MOLECULAR WEIGHT: 279.37614
SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31
Structure:
CAS RN: 113-59-7
CAS Name: (3Z)-3-(2-chloro-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3Z)-3-(2-chloranylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C18H18ClNS
MOLECULAR WEIGHT: 315.86022
SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Structure:
CAS RN: 2461-06-5
CAS Name: (3E)-3-(2-chloro-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3E)-3-(2-chloranylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C18H18ClNS
MOLECULAR WEIGHT: 315.86022
SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Structure:
CAS RN: 4695-61-8
CAS Name: (3E)-3-(2-chloro-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine
OPENEYE Name: (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
IUPAC Name: (3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
SYSTEMATIC NAME: (3E)-3-(2-chloranylthioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine
MOLECULAR FORMULA: C18H18ClNS
MOLECULAR WEIGHT: 315.86022
SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Structure:
CAS RN: 14091-08-8
CAS Name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid
OPENEYE Name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid
IUPAC Name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid
SYSTEMATIC NAME: (2R)-2-azanyl-3-(4-chlorophenyl)propanoic acid
MOLECULAR FORMULA: C9H10ClNO2
MOLECULAR WEIGHT: 199.6342
SMILES: C1=CC(=CC=C1C[C@H](C(=O)O)N)Cl
Structure:
CAS RN: 25395-28-2
CAS Name: (2S)-N-carbamoyl-2-chloro-2-phenylacetamide
OPENEYE Name: (2S)-N-carbamoyl-2-chloro-2-phenyl-acetamide
IUPAC Name: (2S)-N-carbamoyl-2-chloro-2-phenylacetamide
SYSTEMATIC NAME: (2S)-N-aminocarbonyl-2-chloranyl-2-phenyl-ethanamide
MOLECULAR FORMULA: C9H9ClN2O2
MOLECULAR WEIGHT: 212.63296
SMILES: C1=CC=C(C=C1)[C@@H](C(=O)NC(=O)N)Cl
Structure:
CAS RN: 5728-44-9
CAS Name: 4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]amino]benzoic acid
OPENEYE Name: 4-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]amino]benzoic acid
IUPAC Name: 4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzoic acid
SYSTEMATIC NAME: 4-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]benzoic acid
MOLECULAR FORMULA: C12H15NO6
MOLECULAR WEIGHT: 269.2506
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)NC2=CC=C(C=C2)C(=O)O)O)O)O
Structure:
CAS RN: 134828-30-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H25N3O
MOLECULAR WEIGHT: 323.432
SMILES: CC1=C(C2=CC=CC=C2N1C)C3N4CC5(CN3CC(C4)(C5=O)C)C
Structure:
CAS RN: 5247-92-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H25N3O
MOLECULAR WEIGHT: 323.432
SMILES: CC1=C(C2=CC=CC=C2N1C)C3N4CC5(CN3CC(C4)(C5=O)C)C
Structure:
CAS RN: 40003-48-3
CAS Name: 2-chloro-4-methyl-5-thiazolecarboxylic acid
OPENEYE Name: 2-chloro-4-methyl-thiazole-5-carboxylic acid
IUPAC Name: 2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid
SYSTEMATIC NAME: 2-chloranyl-4-methyl-1,3-thiazole-5-carboxylic acid
MOLECULAR FORMULA: C5H4ClNO2S
MOLECULAR WEIGHT: 177.60876
SMILES: CC1=C(SC(=N1)Cl)C(=O)O
Structure:
CAS RN: 137987-92-9
CAS Name: 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid methyl ester
OPENEYE Name: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxo-ethoxy]benzoate
IUPAC Name: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
SYSTEMATIC NAME: methyl 4-[2-[2,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethoxy]benzoate
MOLECULAR FORMULA: C16H14O6
MOLECULAR WEIGHT: 302.27876
SMILES: COC(=O)C1=CC=C(C=C1)OCC(=O)C2=C(C=C(C=C2)O)O
Structure:
CAS RN: 113561-30-1
CAS Name: 2-(3,4-dihydro-2H-pyrrol-5-ylamino)acetic acid
OPENEYE Name: 2-(3,4-dihydro-2H-pyrrol-5-ylamino)acetic acid
IUPAC Name: 2-(3,4-dihydro-2H-pyrrol-5-ylamino)acetic acid
SYSTEMATIC NAME: 2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethanoic acid
MOLECULAR FORMULA: C6H10N2O2
MOLECULAR WEIGHT: 142.1558
SMILES: C1CC(=NC1)NCC(=O)O
Structure:
CAS RN: 14222-60-7
CAS Name: 2-propyl-4-pyridinecarbothioamide
OPENEYE Name: 2-propylpyridine-4-carbothioamide
IUPAC Name: 2-propylpyridine-4-carbothioamide
SYSTEMATIC NAME: 2-propylpyridine-4-carbothioamide
MOLECULAR FORMULA: C9H12N2S
MOLECULAR WEIGHT: 180.26998
SMILES: CCCC1=NC=CC(=C1)C(=S)N
Structure:
CAS RN: 24088-59-3
CAS Name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
OPENEYE Name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
IUPAC Name: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
SYSTEMATIC NAME: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
MOLECULAR FORMULA: C11H10N2O3
MOLECULAR WEIGHT: 218.2087
SMILES: C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O
Structure:
CAS RN: 37052-78-1
CAS Name: 5-methoxy-1,3-dihydrobenzimidazole-2-thione
OPENEYE Name: 5-methoxy-1,3-dihydrobenzimidazole-2-thione
IUPAC Name: 5-methoxy-1,3-dihydrobenzimidazole-2-thione
SYSTEMATIC NAME: 5-methoxy-1,3-dihydrobenzimidazole-2-thione
MOLECULAR FORMULA: C8H8N2OS
MOLECULAR WEIGHT: 180.22692
SMILES: COC1=CC2=C(C=C1)NC(=S)N2
Structure:
CAS RN: 5302-97-6
CAS Name: 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
OPENEYE Name: 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
IUPAC Name: 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
SYSTEMATIC NAME: 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
MOLECULAR FORMULA: C22H22N4O4
MOLECULAR WEIGHT: 406.43448
SMILES: CC1=CC(=CC=C1)OC2=NC3=C(N2CC4=CC(=CC=C4)OC)C(=O)N(C(=O)N3C)C
Structure:
CAS RN: 345955-48-8
CAS Name: 1-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]-4-piperidinecarboxylic acid
OPENEYE Name: 1-[2-(tert-butoxycarbonylamino)acetyl]piperidine-4-carboxylic acid
IUPAC Name: 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-4-carboxylic acid
SYSTEMATIC NAME: 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoyl]piperidine-4-carboxylic acid
MOLECULAR FORMULA: C13H22N2O5
MOLECULAR WEIGHT: 286.32418
SMILES: CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)C(=O)O
Structure:
CAS RN: 114457-62-4
CAS Name: (2S)-2-[[4-morpholinyl(oxo)methyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-(morpholine-4-carbonylamino)-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-(morpholin-4-ylcarbonylamino)-3-phenyl-propanoic acid
MOLECULAR FORMULA: C14H18N2O4
MOLECULAR WEIGHT: 278.30372
SMILES: C1COCCN1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
Structure:
CAS RN: 57560-84-6
CAS Name: 3,4-dihydro-1H-pyridazino[6,1-b]quinazoline-2,10-dione
OPENEYE Name: 3,4-dihydro-1H-pyridazino[6,1-b]quinazoline-2,10-dione
IUPAC Name: 3,4-dihydro-1H-pyridazino[6,1-b]quinazoline-2,10-dione
SYSTEMATIC NAME: 3,4-dihydro-1H-pyridazino[6,1-b]quinazoline-2,10-dione
MOLECULAR FORMULA: C11H9N3O2
MOLECULAR WEIGHT: 215.20806
SMILES: C1CC2=NC3=CC=CC=C3C(=O)N2NC1=O
Structure:
CAS RN: 5282-60-0
CAS Name: 1,3-dimethyl-5-(4-methylphenyl)-6-(3-pyridinylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
OPENEYE Name: 1,3-dimethyl-5-(p-tolyl)-6-(3-pyridylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
IUPAC Name: 1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-3-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SYSTEMATIC NAME: 1,3-dimethyl-5-(4-methylphenyl)-6-(pyridin-3-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
MOLECULAR FORMULA: C21H20N4O2
MOLECULAR WEIGHT: 360.4091
SMILES: CC1=CC=C(C=C1)C2=C3C(=CN2CC4=CN=CC=C4)N(C(=O)N(C3=O)C)C
Structure:
CAS RN: 115174-39-5
CAS Name: 2-amino-5-phenyl-4-thiazolecarboxylic acid methyl ester
OPENEYE Name: methyl 2-amino-5-phenyl-thiazole-4-carboxylate
IUPAC Name: methyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate
SYSTEMATIC NAME: methyl 2-azanyl-5-phenyl-1,3-thiazole-4-carboxylate
MOLECULAR FORMULA: C11H10N2O2S
MOLECULAR WEIGHT: 234.2743
SMILES: COC(=O)C1=C(SC(=N1)N)C2=CC=CC=C2
Structure:
CAS RN: 78879-20-6
CAS Name: (3S)-2-[(2-methylpropan-2-yl)oxy-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
OPENEYE Name: (3S)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC Name: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SYSTEMATIC NAME: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
MOLECULAR FORMULA: C15H19NO4
MOLECULAR WEIGHT: 277.31566
SMILES: CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O
Structure:
CAS RN: 5272-77-5
CAS Name: 6-bromo-2-[(3-methoxyphenoxy)methyl]-1H-imidazo[4,5-b]pyridine
OPENEYE Name: 6-bromo-2-[(3-methoxyphenoxy)methyl]-1H-imidazo[4,5-b]pyridine
IUPAC Name: 6-bromo-2-[(3-methoxyphenoxy)methyl]-1H-imidazo[4,5-b]pyridine
SYSTEMATIC NAME: 6-bromanyl-2-[(3-methoxyphenoxy)methyl]-1H-imidazo[4,5-b]pyridine
MOLECULAR FORMULA: C14H12BrN3O2
MOLECULAR WEIGHT: 334.16798
SMILES: COC1=CC(=CC=C1)OCC2=NC3=NC=C(C=C3N2)Br
Structure:
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