CAS RN: 31431-18-2
CAS Name: (4-chloro-3-nitrophenyl)-thiophen-2-ylmethanone
OPENEYE Name: (4-chloro-3-nitro-phenyl)-(2-thienyl)methanone
IUPAC Name: (4-chloro-3-nitrophenyl)-thiophen-2-ylmethanone
SYSTEMATIC NAME: (4-chloranyl-3-nitro-phenyl)-thiophen-2-yl-methanone
MOLECULAR FORMULA: C11H6ClNO3S
MOLECULAR WEIGHT: 267.68824
SMILES: C1=CSC(=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
Structure:
CAS RN: 30488-00-7
CAS Name: 1-(1-naphthalenyl)-2-imidazolidinethione
OPENEYE Name: 1-(1-naphthyl)imidazolidine-2-thione
IUPAC Name: 1-naphthalen-1-ylimidazolidine-2-thione
SYSTEMATIC NAME: 1-naphthalen-1-ylimidazolidine-2-thione
MOLECULAR FORMULA: C13H12N2S
MOLECULAR WEIGHT: 228.31278
SMILES: C1CN(C(=S)N1)C2=CC=CC3=CC=CC=C32
Structure:
CAS RN: 109029-95-0
CAS Name: 2-chloro-5-(1-piperidinylsulfonyl)benzoate
OPENEYE Name: 2-chloro-5-(1-piperidylsulfonyl)benzoate
IUPAC Name: 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SYSTEMATIC NAME: 2-chloranyl-5-piperidin-1-ylsulfonyl-benzoate
MOLECULAR FORMULA: C12H13ClNO4S-
MOLECULAR WEIGHT: 302.75392
SMILES: C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)[O-]
Structure:
CAS RN: 7311-93-5
CAS Name: 3-(1-piperidinylsulfonyl)benzoate
OPENEYE Name: 3-(1-piperidylsulfonyl)benzoate
IUPAC Name: 3-piperidin-1-ylsulfonylbenzoate
SYSTEMATIC NAME: 3-piperidin-1-ylsulfonylbenzoate
MOLECULAR FORMULA: C12H14NO4S-
MOLECULAR WEIGHT: 268.30886
SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)[O-]
Structure:
CAS RN: 114056-25-6
CAS Name: N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide
OPENEYE Name: N-[2-[[1-[[1-[[2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide
IUPAC Name: N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SYSTEMATIC NAME: N-[1-[[1-[[1-[[1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine
MOLECULAR FORMULA: C31H46N10O7
MOLECULAR WEIGHT: 670.75974
SMILES: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CO)NC(=O)C3CCC(=O)N3
Structure:
CAS RN: 21167-85-1
CAS Name: N-phenylcarbamodithioic acid (4-chlorophenyl) ester
OPENEYE Name: (4-chlorophenyl) N-phenylcarbamodithioate
IUPAC Name: (4-chlorophenyl) N-phenylcarbamodithioate
SYSTEMATIC NAME: (4-chlorophenyl) N-phenylcarbamodithioate
MOLECULAR FORMULA: C13H10ClNS2
MOLECULAR WEIGHT: 279.8082
SMILES: C1=CC=C(C=C1)NC(=S)SC2=CC=C(C=C2)Cl
Structure:
CAS RN: 23981-25-1
CAS Name: 8-chloro-1H-quinolin-2-one
OPENEYE Name: 8-chloro-1H-quinolin-2-one
IUPAC Name: 8-chloro-1H-quinolin-2-one
SYSTEMATIC NAME: 8-chloranyl-1H-quinolin-2-one
MOLECULAR FORMULA: C9H6ClNO
MOLECULAR WEIGHT: 179.60304
SMILES: C1=CC2=C(C(=C1)Cl)NC(=O)C=C2
Structure:
CAS RN: 114153-36-5
CAS Name: N-(3-chloro-2-methylphenyl)-2,2-dimethylpropanamide
OPENEYE Name: N-(3-chloro-2-methyl-phenyl)-2,2-dimethyl-propanamide
IUPAC Name: N-(3-chloro-2-methylphenyl)-2,2-dimethylpropanamide
SYSTEMATIC NAME: N-(3-chloranyl-2-methyl-phenyl)-2,2-dimethyl-propanamide
MOLECULAR FORMULA: C12H16ClNO
MOLECULAR WEIGHT: 225.71454
SMILES: CC1=C(C=CC=C1Cl)NC(=O)C(C)(C)C
Structure:
CAS RN: 40175-80-2
CAS Name: 4-azido-5-chloro-1H-pyridazin-6-one
OPENEYE Name: 4-azido-5-chloro-1H-pyridazin-6-one
IUPAC Name: 4-azido-5-chloro-1H-pyridazin-6-one
SYSTEMATIC NAME: 4-azido-5-chloranyl-1H-pyridazin-6-one
MOLECULAR FORMULA: C4H2ClN5O
MOLECULAR WEIGHT: 171.54458
SMILES: C1=NNC(=O)C(=C1N=[N+]=[N-])Cl
Structure:
CAS RN: 6137-91-3
CAS Name: N-[[(5-bromo-2-pyridinyl)amino]-sulfanylidenemethyl]-2-furancarboxamide
OPENEYE Name: N-[(5-bromo-2-pyridyl)carbamothioyl]furan-2-carboxamide
IUPAC Name: N-[(5-bromopyridin-2-yl)carbamothioyl]furan-2-carboxamide
SYSTEMATIC NAME: N-[(5-bromanylpyridin-2-yl)carbamothioyl]furan-2-carboxamide
MOLECULAR FORMULA: C11H8BrN3O2S
MOLECULAR WEIGHT: 326.16912
SMILES: C1=COC(=C1)C(=O)NC(=S)NC2=NC=C(C=C2)Br
Structure:
CAS RN: 83847-84-1
CAS Name: bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)-2-oxolanyl]methyl] hydrogen phosphate
OPENEYE Name: bis[[3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl] hydrogen phosphate
IUPAC Name: bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] hydrogen phosphate
SYSTEMATIC NAME: bis[[3,4-bis(oxidanyl)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] hydrogen phosphate
MOLECULAR FORMULA: C20H23N8O10PS2
MOLECULAR WEIGHT: 630.547981
SMILES: C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5NC=NC6=S)O)O)O)O
Structure:
CAS RN: 46234-79-1
CAS Name: 2-[2-(4-chlorophenyl)ethyl]guanidine
OPENEYE Name: 2-[2-(4-chlorophenyl)ethyl]guanidine
IUPAC Name: 2-[2-(4-chlorophenyl)ethyl]guanidine
SYSTEMATIC NAME: 2-[2-(4-chlorophenyl)ethyl]guanidine
MOLECULAR FORMULA: C9H12ClN3
MOLECULAR WEIGHT: 197.66468
SMILES: C1=CC(=CC=C1CCN=C(N)N)Cl
Structure:
CAS RN: 53782-63-1
CAS Name: 4-(5-methyl-2-furanyl)benzoic acid
OPENEYE Name: 4-(5-methyl-2-furyl)benzoic acid
IUPAC Name: 4-(5-methylfuran-2-yl)benzoic acid
SYSTEMATIC NAME: 4-(5-methylfuran-2-yl)benzoic acid
MOLECULAR FORMULA: C12H10O3
MOLECULAR WEIGHT: 202.206
SMILES: CC1=CC=C(O1)C2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 72544-16-2
CAS Name: 1-(2-methylpropyl)-4-piperidinone
OPENEYE Name: 1-isobutylpiperidin-4-one
IUPAC Name: 1-(2-methylpropyl)piperidin-4-one
SYSTEMATIC NAME: 1-(2-methylpropyl)piperidin-4-one
MOLECULAR FORMULA: C9H17NO
MOLECULAR WEIGHT: 155.23738
SMILES: CC(C)CN1CCC(=O)CC1
Structure:
CAS RN: 39209-14-8
CAS Name: N'-(4-nitrophenyl)butanehydrazide
OPENEYE Name: N'-(4-nitrophenyl)butanehydrazide
IUPAC Name: N'-(4-nitrophenyl)butanehydrazide
SYSTEMATIC NAME: N'-(4-nitrophenyl)butanehydrazide
MOLECULAR FORMULA: C10H13N3O3
MOLECULAR WEIGHT: 223.22852
SMILES: CCCC(=O)NNC1=CC=C(C=C1)[N+](=O)[O-]
Structure:
CAS RN: 100900-06-9
CAS Name: 2-[[[1-[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropano
OPENEYE Name: 2-[[1-[2-[[2-[[2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C46H66N12O9
MOLECULAR WEIGHT: 931.09124
SMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N
Structure:
CAS RN: 29800-31-5
CAS Name: 3-(1-piperidin-1-iumyl)propanehydrazide
OPENEYE Name: 3-piperidin-1-ium-1-ylpropanehydrazide
IUPAC Name: 3-piperidin-1-ium-1-ylpropanehydrazide
SYSTEMATIC NAME: 3-piperidin-1-ium-1-ylpropanehydrazide
MOLECULAR FORMULA: C8H18N3O+
MOLECULAR WEIGHT: 172.24802
SMILES: C1CC[NH+](CC1)CCC(=O)NN
Structure:
CAS RN: 33097-13-1
CAS Name: 4,6-dichloro-2-(methylthio)-5-pyrimidinecarbonitrile
OPENEYE Name: 4,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbonitrile
IUPAC Name: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
SYSTEMATIC NAME: 4,6-bis(chloranyl)-2-methylsulfanyl-pyrimidine-5-carbonitrile
MOLECULAR FORMULA: C6H3Cl2N3S
MOLECULAR WEIGHT: 220.07912
SMILES: CSC1=NC(=C(C(=N1)Cl)C#N)Cl
Structure:
CAS RN: 6335-93-9
CAS Name: 1-(2-naphthalenyl)-3-phenylthiourea
OPENEYE Name: 1-(2-naphthyl)-3-phenyl-thiourea
IUPAC Name: 1-naphthalen-2-yl-3-phenylthiourea
SYSTEMATIC NAME: 1-naphthalen-2-yl-3-phenyl-thiourea
MOLECULAR FORMULA: C17H14N2S
MOLECULAR WEIGHT: 278.37146
SMILES: C1=CC=C(C=C1)NC(=S)NC2=CC3=CC=CC=C3C=C2
Structure:
CAS RN: 14024-58-9
CAS Name: 4-hydroxy-3-penten-2-one; manganese
OPENEYE Name: 4-hydroxypent-3-en-2-one; manganese
IUPAC Name: 4-hydroxypent-3-en-2-one; manganese
SYSTEMATIC NAME: manganese; 4-oxidanylpent-3-en-2-one
MOLECULAR FORMULA: C10H16MnO4
MOLECULAR WEIGHT: 255.169689
SMILES: CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Mn]
Structure:
CAS RN: 54977-91-2
CAS Name: 3-amino-N-(phenylmethyl)benzamide
OPENEYE Name: 3-amino-N-benzyl-benzamide
IUPAC Name: 3-amino-N-benzylbenzamide
SYSTEMATIC NAME: 3-azanyl-N-(phenylmethyl)benzamide
MOLECULAR FORMULA: C14H14N2O
MOLECULAR WEIGHT: 226.27376
SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)N
Structure:
CAS RN: 143860-04-2
CAS Name: 3-ethyl-2-methyl-2-(3-methylbutyl)oxazolidine
OPENEYE Name: 3-ethyl-2-isopentyl-2-methyl-oxazolidine
IUPAC Name: 3-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine
SYSTEMATIC NAME: 3-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine
MOLECULAR FORMULA: C11H23NO
MOLECULAR WEIGHT: 185.30642
SMILES: CCN1CCOC1(C)CCC(C)C
Structure:
CAS RN: 7055-53-0
CAS Name: 17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: 17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name: 17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: 17-ethanoyl-6,10,13-trimethyl-11,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C22H32O4
MOLECULAR WEIGHT: 360.48708
SMILES: CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O
Structure:
CAS RN: 43045-16-5
CAS Name: thiocyanic acid [2-(4-fluorophenyl)-2-oxoethyl] ester
OPENEYE Name: [2-(4-fluorophenyl)-2-oxo-ethyl] thiocyanate
IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] thiocyanate
SYSTEMATIC NAME: [2-(4-fluorophenyl)-2-oxidanylidene-ethyl] thiocyanate
MOLECULAR FORMULA: C9H6FNOS
MOLECULAR WEIGHT: 195.213443
SMILES: C1=CC(=CC=C1C(=O)CSC#N)F
Structure:
CAS RN: 305832-67-1
CAS Name: (5-cyano-2-thiophenyl)boronic acid
OPENEYE Name: (5-cyano-2-thienyl)boronic acid
IUPAC Name: (5-cyanothiophen-2-yl)boronic acid
SYSTEMATIC NAME: (5-cyanothiophen-2-yl)boronic acid
MOLECULAR FORMULA: C5H4BNO2S
MOLECULAR WEIGHT: 152.96676
SMILES: B(C1=CC=C(S1)C#N)(O)O
Structure:
CAS RN: 55499-44-0
CAS Name: (2,4-dimethylphenyl)boronic acid
OPENEYE Name: (2,4-dimethylphenyl)boronic acid
IUPAC Name: (2,4-dimethylphenyl)boronic acid
SYSTEMATIC NAME: (2,4-dimethylphenyl)boronic acid
MOLECULAR FORMULA: C8H11BO2
MOLECULAR WEIGHT: 149.98274
SMILES: B(C1=C(C=C(C=C1)C)C)(O)O
Structure:
CAS RN: 128676-84-6
CAS Name: (2-chloro-3-quinolinyl)boronic acid
OPENEYE Name: (2-chloro-3-quinolyl)boronic acid
IUPAC Name: (2-chloroquinolin-3-yl)boronic acid
SYSTEMATIC NAME: (2-chloranylquinolin-3-yl)boronic acid
MOLECULAR FORMULA: C9H7BClNO2
MOLECULAR WEIGHT: 207.42138
SMILES: B(C1=CC2=CC=CC=C2N=C1Cl)(O)O
Structure:
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