CAS RN: 5749-56-4
CAS Name: 4-[[5-[2-(3-nitrophenyl)-2-oxoethoxy]-1,5-dioxopentyl]amino]benzoic acid phenacyl ester
OPENEYE Name: phenacyl 4-[[5-[2-(3-nitrophenyl)-2-oxo-ethoxy]-5-oxo-pentanoyl]amino]benzoate
IUPAC Name: phenacyl 4-[[5-[2-(3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
SYSTEMATIC NAME: phenacyl 4-[[5-[2-(3-nitrophenyl)-2-oxidanylidene-ethoxy]-5-oxidanylidene-pentanoyl]amino]benzoate
MOLECULAR FORMULA: C28H24N2O9
MOLECULAR WEIGHT: 532.49816
SMILES: C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CCCC(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
Structure:
CAS RN: 25535-53-9
CAS Name: N1,N4-bis(2-pyridinyl)phthalazine-1,4-diamine
OPENEYE Name: N1,N4-bis(2-pyridyl)phthalazine-1,4-diamine
IUPAC Name: 1-N,4-N-dipyridin-2-ylphthalazine-1,4-diamine
SYSTEMATIC NAME: N1,N4-dipyridin-2-ylphthalazine-1,4-diamine
MOLECULAR FORMULA: C18H14N6
MOLECULAR WEIGHT: 314.34396
SMILES: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=CC=N3)NC4=CC=CC=N4
Structure:
CAS RN: 1088-95-5
CAS Name: N'-(4-nitrophenyl)benzohydrazide
OPENEYE Name: N'-(4-nitrophenyl)benzohydrazide
IUPAC Name: N'-(4-nitrophenyl)benzohydrazide
SYSTEMATIC NAME: N'-(4-nitrophenyl)benzohydrazide
MOLECULAR FORMULA: C13H11N3O3
MOLECULAR WEIGHT: 257.24474
SMILES: C1=CC=C(C=C1)C(=O)NNC2=CC=C(C=C2)[N+](=O)[O-]
Structure:
CAS RN: 200884-04-4
CAS Name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2,3-diamine
OPENEYE Name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2,3-diamine
IUPAC Name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2,3-diamine
SYSTEMATIC NAME: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2,3-diamine
MOLECULAR FORMULA: C8H11N5
MOLECULAR WEIGHT: 177.20644
SMILES: CC1=CC(=NC2=C(C(=NN12)N)N)C
Structure:
CAS RN: 724749-05-7
CAS Name: 3-[4-(dimethylamino)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
OPENEYE Name: 3-[4-(dimethylamino)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
IUPAC Name: 3-[4-(dimethylamino)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 3-[4-(dimethylamino)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C11H14N4S
MOLECULAR WEIGHT: 234.32066
SMILES: CN1C(=NNC1=S)C2=CC=C(C=C2)N(C)C
Structure:
CAS RN: 30958-43-1
CAS Name: N'-(5-nitro-4-oxo-1H-pyrimidin-6-yl)acetohydrazide
OPENEYE Name: N'-(5-nitro-4-oxo-1H-pyrimidin-6-yl)acetohydrazide
IUPAC Name: N'-(5-nitro-4-oxo-1H-pyrimidin-6-yl)acetohydrazide
SYSTEMATIC NAME: N'-(5-nitro-4-oxidanylidene-1H-pyrimidin-6-yl)ethanehydrazide
MOLECULAR FORMULA: C6H7N5O4
MOLECULAR WEIGHT: 213.15088
SMILES: CC(=O)NNC1=C(C(=O)N=CN1)[N+](=O)[O-]
Structure:
CAS RN: 59320-13-7
CAS Name: 2-(4-chloro-2-nitroanilino)ethanol
OPENEYE Name: 2-(4-chloro-2-nitro-anilino)ethanol
IUPAC Name: 2-(4-chloro-2-nitroanilino)ethanol
SYSTEMATIC NAME: 2-[(4-chloranyl-2-nitro-phenyl)amino]ethanol
MOLECULAR FORMULA: C8H9ClN2O3
MOLECULAR WEIGHT: 216.62166
SMILES: C1=CC(=C(C=C1Cl)[N+](=O)[O-])NCCO
Structure:
CAS RN: 93042-56-9
CAS Name: N-[[(4-nitrophenyl)-oxomethyl]amino]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[(4-nitrobenzoyl)amino]carbamate
IUPAC Name: tert-butyl N-[(4-nitrobenzoyl)amino]carbamate
SYSTEMATIC NAME: tert-butyl N-[(4-nitrophenyl)carbonylamino]carbamate
MOLECULAR FORMULA: C12H15N3O5
MOLECULAR WEIGHT: 281.2646
SMILES: CC(C)(C)OC(=O)NNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 188815-32-9
CAS Name: 3-bromo-5-iodobenzoic acid
OPENEYE Name: 3-bromo-5-iodo-benzoic acid
IUPAC Name: 3-bromo-5-iodobenzoic acid
SYSTEMATIC NAME: 3-bromanyl-5-iodanyl-benzoic acid
MOLECULAR FORMULA: C7H4BrIO2
MOLECULAR WEIGHT: 326.91393
SMILES: C1=C(C=C(C=C1Br)I)C(=O)O
Structure:
CAS RN: 67107-87-3
CAS Name: 12-amino-1-dodecanol
OPENEYE Name: 12-aminododecan-1-ol
IUPAC Name: 12-aminododecan-1-ol
SYSTEMATIC NAME: 12-azanyldodecan-1-ol
MOLECULAR FORMULA: C12H27NO
MOLECULAR WEIGHT: 201.34888
SMILES: C(CCCCCCO)CCCCCN
Structure:
CAS RN: 340-07-8
CAS Name: 2,2,2-trifluoro-1-(1-piperidinyl)ethanone
OPENEYE Name: 2,2,2-trifluoro-1-(1-piperidyl)ethanone
IUPAC Name: 2,2,2-trifluoro-1-piperidin-1-ylethanone
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)-1-piperidin-1-yl-ethanone
MOLECULAR FORMULA: C7H10F3NO
MOLECULAR WEIGHT: 181.15561
SMILES: C1CCN(CC1)C(=O)C(F)(F)F
Structure:
CAS RN: 15989-47-6
CAS Name: 1-(diaminomethylidene)-3-phenylthiourea
OPENEYE Name: 1-(diaminomethylene)-3-phenyl-thiourea
IUPAC Name: 1-(diaminomethylidene)-3-phenylthiourea
SYSTEMATIC NAME: 1-[bis(azanyl)methylidene]-3-phenyl-thiourea
MOLECULAR FORMULA: C8H10N4S
MOLECULAR WEIGHT: 194.2568
SMILES: C1=CC=C(C=C1)NC(=S)N=C(N)N
Structure:
CAS RN: 43064-12-6
CAS Name: 4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
OPENEYE Name: 4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
IUPAC Name: 4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SYSTEMATIC NAME: 4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
MOLECULAR FORMULA: C11H14N+
MOLECULAR WEIGHT: 160.23556
SMILES: C1C[NH2+]CC=C1C2=CC=CC=C2
Structure:
CAS RN: 2512-14-3
CAS Name: dodecanoic acid 2-[2-(1-oxododecoxy)ethyl-(1-oxododecyl)amino]ethyl ester
OPENEYE Name: 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
IUPAC Name: 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
SYSTEMATIC NAME: 2-[dodecanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
MOLECULAR FORMULA: C40H77NO5
MOLECULAR WEIGHT: 652.04308
SMILES: CCCCCCCCCCCC(=O)N(CCOC(=O)CCCCCCCCCCC)CCOC(=O)CCCCCCCCCCC
Structure:
CAS RN: 6142-69-4
CAS Name: 3-(2-furanylmethyl)-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
OPENEYE Name: 3-(2-furylmethyl)-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
IUPAC Name: 3-(furan-2-ylmethyl)-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
SYSTEMATIC NAME: 3-(furan-2-ylmethyl)-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
MOLECULAR FORMULA: C19H16N2O3
MOLECULAR WEIGHT: 320.34194
SMILES: C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC(=CC=C3)O)CC4=CC=CO4
Structure:
CAS RN: 595-18-6
CAS Name: 14,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: 14,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: 14,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: 10,13-dimethyl-14,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H30O5
MOLECULAR WEIGHT: 362.4599
SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3(CCC4(C(=O)CO)O)O)C
Structure:
CAS RN: 61404-54-4
CAS Name: 3-sulfanylidene-6-[(3,4,5-trimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
OPENEYE Name: 3-thioxo-6-[(3,4,5-trimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
IUPAC Name: 3-sulfanylidene-6-[(3,4,5-trimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
SYSTEMATIC NAME: 3-sulfanylidene-6-[(3,4,5-trimethoxyphenyl)methyl]-2H-1,2,4-triazin-5-one
MOLECULAR FORMULA: C13H15N3O4S
MOLECULAR WEIGHT: 309.3409
SMILES: COC1=CC(=CC(=C1OC)OC)CC2=NNC(=S)NC2=O
Structure:
CAS RN: 61885-21-0
CAS Name: 5-methyl-4-nitro-1,2-dihydropyrazol-3-one
OPENEYE Name: 5-methyl-4-nitro-1,2-dihydropyrazol-3-one
IUPAC Name: 5-methyl-4-nitro-1,2-dihydropyrazol-3-one
SYSTEMATIC NAME: 5-methyl-4-nitro-1,2-dihydropyrazol-3-one
MOLECULAR FORMULA: C4H5N3O3
MOLECULAR WEIGHT: 143.1008
SMILES: CC1=C(C(=O)NN1)[N+](=O)[O-]
Structure:
CAS RN: 2444-37-3
CAS Name: 2-(methylthio)acetate
OPENEYE Name: 2-methylsulfanylacetate
IUPAC Name: 2-methylsulfanylacetate
SYSTEMATIC NAME: 2-methylsulfanylethanoate
MOLECULAR FORMULA: C3H5O2S-
MOLECULAR WEIGHT: 105.1356
SMILES: CSCC(=O)[O-]
Structure:
CAS RN: 17392-79-9
CAS Name: 10,13-dimethyl-17-[1-oxo-2-(6-sulfanylidene-3H-purin-9-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: 10,13-dimethyl-17-[2-(6-thioxo-3H-purin-9-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: 10,13-dimethyl-17-[2-(6-sulfanylidene-3H-purin-9-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: 10,13-dimethyl-17-[2-(6-sulfanylidene-3H-purin-9-yl)ethanoyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C26H32N4O2S
MOLECULAR WEIGHT: 464.62288
SMILES: CC12CCC3C(C1CCC2C(=O)CN4C=NC5=C4NC=NC5=S)CCC6=CC(=O)CCC36C
Structure:
CAS RN: 7059-24-7
CAS Name: acetic acid [6-[[6-[[4-[[4-[(5-acetyloxy-4-hydroxy-4,6-dimethyl-2-oxanyl)oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(4-
OPENEYE Name: [6-[[6-[4-[4-(5-acetoxy-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxo-pentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen
IUPAC Name: [6-[[6-[4-[4-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6
SYSTEMATIC NAME: [6-[[6-[4-[4-(5-acetyloxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl)oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-[1-methoxy-3,4-bis(oxidanyl)-2-oxidanylidene-pentyl]-3-methyl-4,10-bis(oxidanyl)-5-oxidanylidene-7,8-dihydro-6H-anthracen
MOLECULAR FORMULA: C57H82O26
MOLECULAR WEIGHT: 1183.24538
SMILES: CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O
Structure:
CAS RN: 126088-20-8
CAS Name: 6-chloro-2-(4-chlorophenyl)-4-quinolinecarboxylate
OPENEYE Name: 6-chloro-2-(4-chlorophenyl)quinoline-4-carboxylate
IUPAC Name: 6-chloro-2-(4-chlorophenyl)quinoline-4-carboxylate
SYSTEMATIC NAME: 6-chloranyl-2-(4-chlorophenyl)quinoline-4-carboxylate
MOLECULAR FORMULA: C16H8Cl2NO2-
MOLECULAR WEIGHT: 317.14622
SMILES: C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)[O-])Cl
Structure:
CAS RN: 24295-69-0
CAS Name: N-[[[2-methyl-3-(2-methylphenyl)-4-oxo-7-quinazolinyl]amino]-sulfanylidenemethyl]benzamide
OPENEYE Name: N-[[2-methyl-3-(o-tolyl)-4-oxo-quinazolin-7-yl]carbamothioyl]benzamide
IUPAC Name: N-[[2-methyl-3-(2-methylphenyl)-4-oxoquinazolin-7-yl]carbamothioyl]benzamide
SYSTEMATIC NAME: N-[[2-methyl-3-(2-methylphenyl)-4-oxidanylidene-quinazolin-7-yl]carbamothioyl]benzamide
MOLECULAR FORMULA: C24H20N4O2S
MOLECULAR WEIGHT: 428.5062
SMILES: CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=CC(=C3)NC(=S)NC(=O)C4=CC=CC=C4)C
Structure:
CAS RN: 84-50-4
CAS Name: 9,10-dioxoanthracene-2,6-disulfonate
OPENEYE Name: 9,10-dioxoanthracene-2,6-disulfonate
IUPAC Name: 9,10-dioxoanthracene-2,6-disulfonate
SYSTEMATIC NAME: 9,10-bis(oxidanylidene)anthracene-2,6-disulfonate
MOLECULAR FORMULA: C14H6O8S2-2
MOLECULAR WEIGHT: 366.32264
SMILES: C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)[O-]
Structure:
CAS RN: 91137-14-3
CAS Name: 5-(1-phenylethylidene)-2-sulfanylidene-4-thiazolidinone
OPENEYE Name: 5-(1-phenylethylidene)-2-thioxo-thiazolidin-4-one
IUPAC Name: 5-(1-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SYSTEMATIC NAME: 5-(1-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
MOLECULAR FORMULA: C11H9NOS2
MOLECULAR WEIGHT: 235.32526
SMILES: CC(=C1C(=O)NC(=S)S1)C2=CC=CC=C2
Structure:
CAS RN: 68315-03-7
CAS Name: 4-azido-3-quinolinecarboxylic acid ethyl ester
OPENEYE Name: ethyl 4-azidoquinoline-3-carboxylate
IUPAC Name: ethyl 4-azidoquinoline-3-carboxylate
SYSTEMATIC NAME: ethyl 4-azidoquinoline-3-carboxylate
MOLECULAR FORMULA: C12H10N4O2
MOLECULAR WEIGHT: 242.2334
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N=C1)N=[N+]=[N-]
Structure:
CAS RN: 23676-05-3
CAS Name: 4-(4-morpholinyl)benzoic acid methyl ester
OPENEYE Name: methyl 4-morpholinobenzoate
IUPAC Name: methyl 4-morpholin-4-ylbenzoate
SYSTEMATIC NAME: methyl 4-morpholin-4-ylbenzoate
MOLECULAR FORMULA: C12H15NO3
MOLECULAR WEIGHT: 221.2524
SMILES: COC(=O)C1=CC=C(C=C1)N2CCOCC2
Structure:
CAS RN: 14337-31-6
CAS Name: 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
OPENEYE Name: 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
IUPAC Name: 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
SYSTEMATIC NAME: 2,2,2-tris(chloranyl)-1-(4-methoxyphenyl)ethanol
MOLECULAR FORMULA: C9H9Cl3O2
MOLECULAR WEIGHT: 255.52556
SMILES: COC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O
Structure:
CAS RN: 2642-37-7
CAS Name: potassium 1H-indol-3-yl sulfate
OPENEYE Name: potassium 1H-indol-3-yl sulfate
IUPAC Name: potassium 1H-indol-3-yl sulfate
SYSTEMATIC NAME: potassium 1H-indol-3-yl sulfate
MOLECULAR FORMULA: C8H6KNO4S
MOLECULAR WEIGHT: 251.30084
SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+]
Structure:
CAS RN: 5731-17-9
CAS Name: [1-(phenylmethyl)-3-pyrrolidinyl]methanol
OPENEYE Name: (1-benzylpyrrolidin-3-yl)methanol
IUPAC Name: (1-benzylpyrrolidin-3-yl)methanol
SYSTEMATIC NAME: [1-(phenylmethyl)pyrrolidin-3-yl]methanol
MOLECULAR FORMULA: C12H17NO
MOLECULAR WEIGHT: 191.26948
SMILES: C1CN(CC1CO)CC2=CC=CC=C2
Structure:
CAS RN: 92002-48-7
CAS Name: 20-bromo-1-eicosanol
OPENEYE Name: 20-bromoicosan-1-ol
IUPAC Name: 20-bromoicosan-1-ol
SYSTEMATIC NAME: 20-bromanylicosan-1-ol
MOLECULAR FORMULA: C20H41BrO
MOLECULAR WEIGHT: 377.44294
SMILES: C(CCCCCCCCCCBr)CCCCCCCCCO
Structure:
CAS RN: 7151-30-6
CAS Name: 3-(phenylmethyl)-7H-purine-6-thione
OPENEYE Name: 3-benzyl-7H-purine-6-thione
IUPAC Name: 3-benzyl-7H-purine-6-thione
SYSTEMATIC NAME: 3-(phenylmethyl)-7H-purine-6-thione
MOLECULAR FORMULA: C12H10N4S
MOLECULAR WEIGHT: 242.2996
SMILES: C1=CC=C(C=C1)CN2C=NC(=S)C3=C2N=CN3
Structure:
CAS RN: 128019-59-0
CAS Name: 4-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-piperazinecarboxylic acid
OPENEYE Name: 4-tert-butoxycarbonylpiperazine-2-carboxylic acid
IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
SYSTEMATIC NAME: 4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
MOLECULAR FORMULA: C10H18N2O4
MOLECULAR WEIGHT: 230.26092
SMILES: CC(C)(C)OC(=O)N1CCNC(C1)C(=O)O
Structure:
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