CAS RN: 104638-13-3
CAS Name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methyl-4-oxido-1-piperazin-4-iumyl)-4-oxo-3-quinolinecarboxylic acid
OPENEYE Name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methyl-4-oxido-piperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylic acid
IUPAC Name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylic acid
SYSTEMATIC NAME: 6,8-bis(fluoranyl)-1-(2-fluoranylethyl)-7-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
MOLECULAR FORMULA: C17H18F3N3O4
MOLECULAR WEIGHT: 385.33773
SMILES: C[N+]1(CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F)[O-]
Structure:
CAS RN: 90093-09-7
CAS Name: 4-methyl-N-phenyl-1,2,5-selenadiazole-3-carboxamide
OPENEYE Name: 4-methyl-N-phenyl-1,2,5-selenadiazole-3-carboxamide
IUPAC Name: 4-methyl-N-phenyl-1,2,5-selenadiazole-3-carboxamide
SYSTEMATIC NAME: 4-methyl-N-phenyl-1,2,5-selenadiazole-3-carboxamide
MOLECULAR FORMULA: C10H9N3OSe
MOLECULAR WEIGHT: 266.15796
SMILES: CC1=N[Se]N=C1C(=O)NC2=CC=CC=C2
Structure:
CAS RN: 104608-82-4
CAS Name: 10-ethyl-1,8-dihydroxy-10H-anthracen-9-one
OPENEYE Name: 10-ethyl-1,8-dihydroxy-10H-anthracen-9-one
IUPAC Name: 10-ethyl-1,8-dihydroxy-10H-anthracen-9-one
SYSTEMATIC NAME: 10-ethyl-1,8-bis(oxidanyl)-10H-anthracen-9-one
MOLECULAR FORMULA: C16H14O3
MOLECULAR WEIGHT: 254.28056
SMILES: CCC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
Structure:
CAS RN: 104604-60-6
CAS Name: 10-[[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]-oxomethyl]-8-phenyl-7-thieno[2,3-a]quinolizinone
OPENEYE Name: 10-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-8-phenyl-thieno[2,3-a]quinolizin-7-one
IUPAC Name: 10-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-8-phenylthieno[2,3-a]quinolizin-7-one
SYSTEMATIC NAME: 10-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl-8-phenyl-thieno[2,3-a]quinolizin-7-one
MOLECULAR FORMULA: C24H22N2O3S
MOLECULAR WEIGHT: 418.50808
SMILES: COC[C@H]1CCCN1C(=O)C2=C3C4=C(C=CN3C(=O)C(=C2)C5=CC=CC=C5)C=CS4
Structure:
CAS RN: 104604-59-3
CAS Name: 10-[[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]-oxomethyl]-8-phenyl-7-thieno[2,3-a]quinolizinone
OPENEYE Name: 10-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-phenyl-thieno[2,3-a]quinolizin-7-one
IUPAC Name: 10-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-phenylthieno[2,3-a]quinolizin-7-one
SYSTEMATIC NAME: 10-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl-8-phenyl-thieno[2,3-a]quinolizin-7-one
MOLECULAR FORMULA: C23H20N2O3S
MOLECULAR WEIGHT: 404.4815
SMILES: C1C[C@@H](N(C1)C(=O)C2=C3C4=C(C=CN3C(=O)C(=C2)C5=CC=CC=C5)C=CS4)CO
Structure:
CAS RN: 104567-72-8
CAS Name: 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-1-benzopyran-4-one
OPENEYE Name: 2-(3,5-dibromo-4-hydroxy-phenyl)-6-hydroxy-3-methyl-chromen-4-one
IUPAC Name: 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one
SYSTEMATIC NAME: 2-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-3-methyl-6-oxidanyl-chromen-4-one
MOLECULAR FORMULA: C16H10Br2O4
MOLECULAR WEIGHT: 426.0562
SMILES: CC1=C(OC2=C(C1=O)C=C(C=C2)O)C3=CC(=C(C(=C3)Br)O)Br
Structure:
CAS RN: 104537-93-1
CAS Name: (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]pentanoic acid
OPENEYE Name: (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]pentanoic acid
IUPAC Name: (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]pentanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-5-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
MOLECULAR FORMULA: C8H16N2O4
MOLECULAR WEIGHT: 204.22364
SMILES: C[C@@H](C(=O)O)NCCC[C@@H](C(=O)O)N
Structure:
CAS RN: 104527-96-0
CAS Name: (4S,5R)-4-(2-methylpropyl)-5-phenyl-3-[3-(1-piperidinyl)propyl]-2-oxazolidinone
OPENEYE Name: (4S,5R)-4-isobutyl-5-phenyl-3-[3-(1-piperidyl)propyl]oxazolidin-2-one
IUPAC Name: (4S,5R)-4-(2-methylpropyl)-5-phenyl-3-(3-piperidin-1-ylpropyl)-1,3-oxazolidin-2-one
SYSTEMATIC NAME: (4S,5R)-4-(2-methylpropyl)-5-phenyl-3-(3-piperidin-1-ylpropyl)-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C21H32N2O2
MOLECULAR WEIGHT: 344.49098
SMILES: CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCC2)C3=CC=CC=C3
Structure:
CAS RN: 104514-74-1
CAS Name: 4-ethenyl-N-phenyl-4,5-dihydrothiazol-2-amine
OPENEYE Name: N-phenyl-4-vinyl-4,5-dihydrothiazol-2-amine
IUPAC Name: 4-ethenyl-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
SYSTEMATIC NAME: 4-ethenyl-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
MOLECULAR FORMULA: C11H12N2S
MOLECULAR WEIGHT: 204.29138
SMILES: C=CC1CSC(=N1)NC2=CC=CC=C2
Structure:
CAS RN: 104514-43-4
CAS Name: (4-bromo-5-nitro-2-furanyl)methanimine
OPENEYE Name: (4-bromo-5-nitro-2-furyl)methanimine
IUPAC Name: (4-bromo-5-nitrofuran-2-yl)methanimine
SYSTEMATIC NAME: (4-bromanyl-5-nitro-furan-2-yl)methanimine
MOLECULAR FORMULA: C5H3BrN2O3
MOLECULAR WEIGHT: 218.99292
SMILES: C1=C(OC(=C1Br)[N+](=O)[O-])C=N
Structure:
CAS RN: 104514-11-6
CAS Name: 2-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethanone
OPENEYE Name: 2-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethanone
IUPAC Name: 2-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethanone
SYSTEMATIC NAME: 2-azanyl-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)ethanone
MOLECULAR FORMULA: C12H24N2O5
MOLECULAR WEIGHT: 276.32936
SMILES: C1COCCOCCOCCOCCN1C(=O)CN
Structure:
CAS RN: 104513-29-3
CAS Name: N-[2-(6,7-dichloro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide
OPENEYE Name: N-[2-(6,7-dichloro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide
IUPAC Name: N-[2-(6,7-dichloro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide
SYSTEMATIC NAME: N-[2-[6,7-bis(chloranyl)-5-methoxy-2-methyl-1H-indol-3-yl]ethyl]ethanamide
MOLECULAR FORMULA: C14H16Cl2N2O2
MOLECULAR WEIGHT: 315.19504
SMILES: CC1=C(C2=CC(=C(C(=C2N1)Cl)Cl)OC)CCNC(=O)C
Structure:
CAS RN: 104499-97-0
CAS Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-[2-[[(2S)-2-(methylamino)-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]a
OPENEYE Name: (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]-[2-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]acetyl]amino]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoi
IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-
SYSTEMATIC NAME: (3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-[2-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]ethanoyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]ami
MOLECULAR FORMULA: C40H56N8O11S
MOLECULAR WEIGHT: 856.98464
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N(C(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
Structure:
CAS RN: 104493-13-2
CAS Name: 5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
OPENEYE Name: 5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
IUPAC Name: 5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SYSTEMATIC NAME: 3-(hydroxymethyl)-5-(8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)cyclopent-3-ene-1,2-diol
MOLECULAR FORMULA: C12H16N4O4
MOLECULAR WEIGHT: 280.27984
SMILES: C1C(C2=C(NC=N1)N(C=N2)C3C=C(C(C3O)O)CO)O
Structure:
CAS RN: 104486-05-7
CAS Name: 2-(4-chlorophenyl)-3-methylbutanoic acid methyl ester
OPENEYE Name: methyl 2-(4-chlorophenyl)-3-methyl-butanoate
IUPAC Name: methyl 2-(4-chlorophenyl)-3-methylbutanoate
SYSTEMATIC NAME: methyl 2-(4-chlorophenyl)-3-methyl-butanoate
MOLECULAR FORMULA: C12H15ClO2
MOLECULAR WEIGHT: 226.6993
SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC
Structure:
CAS RN: 104473-04-3
CAS Name: 2-[2-oxo-3-[[oxo(thiophen-2-yl)methyl]thio]-1-pyrrolidinyl]acetic acid
OPENEYE Name: 2-[2-oxo-3-(thiophene-2-carbonylsulfanyl)pyrrolidin-1-yl]acetic acid
IUPAC Name: 2-[2-oxo-3-(thiophene-2-carbonylsulfanyl)pyrrolidin-1-yl]acetic acid
SYSTEMATIC NAME: 2-(2-oxidanylidene-3-thiophen-2-ylcarbonylsulfanyl-pyrrolidin-1-yl)ethanoic acid
MOLECULAR FORMULA: C11H11NO4S2
MOLECULAR WEIGHT: 285.33934
SMILES: C1CN(C(=O)C1SC(=O)C2=CC=CS2)CC(=O)O
Structure:
CAS RN: 104473-02-1
CAS Name: 2-(3-mercapto-2-oxo-1-pyrrolidinyl)acetic acid
OPENEYE Name: 2-(2-oxo-3-sulfanyl-pyrrolidin-1-yl)acetic acid
IUPAC Name: 2-(2-oxo-3-sulfanylpyrrolidin-1-yl)acetic acid
SYSTEMATIC NAME: 2-(2-oxidanylidene-3-sulfanyl-pyrrolidin-1-yl)ethanoic acid
MOLECULAR FORMULA: C6H9NO3S
MOLECULAR WEIGHT: 175.20556
SMILES: C1CN(C(=O)C1S)CC(=O)O
Structure:
CAS RN: 84201-40-1
CAS Name: 7-methyl-6,8-bis(methylthio)pyrrolo[1,2-a]pyrazine
OPENEYE Name: 7-methyl-6,8-bis(methylsulfanyl)pyrrolo[1,2-a]pyrazine
IUPAC Name: 7-methyl-6,8-bis(methylsulfanyl)pyrrolo[1,2-a]pyrazine
SYSTEMATIC NAME: 7-methyl-6,8-bis(methylsulfanyl)pyrrolo[1,2-a]pyrazine
MOLECULAR FORMULA: C10H12N2S2
MOLECULAR WEIGHT: 224.34568
SMILES: CC1=C(N2C=CN=CC2=C1SC)SC
Structure:
CAS RN: 104463-51-6
CAS Name: 1-oxido-2,2-dipropyl-3,4-dihydropyrrol-1-ium
OPENEYE Name: 1-oxido-2,2-dipropyl-3,4-dihydropyrrol-1-ium
IUPAC Name: 1-oxido-2,2-dipropyl-3,4-dihydropyrrol-1-ium
SYSTEMATIC NAME: 1-oxidanidyl-2,2-dipropyl-3,4-dihydropyrrol-1-ium
MOLECULAR FORMULA: C10H19NO
MOLECULAR WEIGHT: 169.26396
SMILES: CCCC1(CCC=[N+]1[O-])CCC
Structure:
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