CAS RN: 100157-22-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H25NO10
MOLECULAR WEIGHT: 535.4988
SMILES: CC1=CC2=C(C(=C3C4=C2OCOC4CC5=C(C6=C(C(=C53)O)C(=O)C7=C(O6)C(CCC7O)O)OC)O)C(=O)N1C
Structure:
CAS RN: 99875-17-9
CAS Name: (6Z)-6-[[[(2-hydroxyphenyl)-[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]methyl]amino]methylidene]-1-cyclohexa-2,4-dienone
OPENEYE Name: (6Z)-6-[[[(2-hydroxyphenyl)-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]methyl]amino]methylene]cyclohexa-2,4-dien-1-one
IUPAC Name: (6Z)-6-[[[(2-hydroxyphenyl)-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]methyl]amino]methylidene]cyclohexa-2,4-dien-1-one
SYSTEMATIC NAME: (6Z)-6-[[[(2-hydroxyphenyl)-[[(Z)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]methyl]amino]methylidene]cyclohexa-2,4-dien-1-one
MOLECULAR FORMULA: C21H18N2O3
MOLECULAR WEIGHT: 346.37922
SMILES: C1=CC=C(C(=C1)C(N/C=C/2\C(=O)C=CC=C2)N/C=C/3\C(=O)C=CC=C3)O
Structure:
CAS RN: 99759-48-5
CAS Name:
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IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C29H37NO6
MOLECULAR WEIGHT: 495.60718
SMILES: CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C
Structure:
CAS RN: 99518-28-2
CAS Name: (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]propanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan
OPENEYE Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-2,3-dihydroxy-3-methoxy-propo
IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxyp
SYSTEMATIC NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1-methoxy-1,2-bis(oxidanyl)-5-oxidanylidene-p
MOLECULAR FORMULA: C49H81N5O12
MOLECULAR WEIGHT: 932.19374
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@H](O)OC)O)C)C
Structure:
CAS RN: 99128-91-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C41H52N4O2
MOLECULAR WEIGHT: 632.87718
SMILES: CCC1C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C6C=C(C1(C6=N2)CC)C(=O)OCC)C(=C5CC)CC)N4)CC)CC)CC)CC
Structure:
CAS RN: 99043-51-3
CAS Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-(2-mercaptoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
OPENEYE Name: (2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-(2-sulfanylethylamino)propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
SYSTEMATIC NAME: (2S)-2-azanyl-3-(4-hydroxyphenyl)-N-[(2R)-1-oxidanylidene-1-[[2-oxidanylidene-2-[[(2S)-1-oxidanylidene-3-phenyl-1-(2-sulfanylethylamino)propan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
MOLECULAR FORMULA: C25H33N5O5S
MOLECULAR WEIGHT: 515.62502
SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCS)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 98897-11-1
CAS Name: (3R,4S,5R)-2-[2-azido-6-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (3R,4S,5R)-2-[2-azido-6-[[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (3R,4S,5R)-2-[2-azido-6-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (3R,4S,5R)-2-[2-azido-6-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C19H22N8O5
MOLECULAR WEIGHT: 442.42858
SMILES: C[C@H](CC1=CC=C(C=C1)O)NC2=NC(=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)N=[N+]=[N-]
Structure:
CAS RN: 98749-66-7
CAS Name: 2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-azidophenyl)-1-oxopropyl]amino]-4-(methylthio)butanoic acid
OPENEYE Name: 2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-azidophenyl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
IUPAC Name: 2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-azidophenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SYSTEMATIC NAME: 2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-(4-azidophenyl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
MOLECULAR FORMULA: C28H36N8O7S
MOLECULAR WEIGHT: 628.69984
SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(=O)NC(CCSC)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 98092-14-9
CAS Name: (3S)-4-[[(2S)-1-[[(3S,4S)-4-amino-3-hydroxy-6-methyl-1-oxoheptyl]-[(2S)-2-[[(2S)-2-[(3-methyl-1-oxobutyl)amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid
OPENEYE Name: (3S)-4-[[(1S)-2-[[(3S,4S)-4-amino-3-hydroxy-6-methyl-heptanoyl]-[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenyl-propanoyl]amino]hexanoyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-hydroxy-6-methyl-heptanoic acid
IUPAC Name: (3S)-4-[[(2S)-1-[[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]-[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid
SYSTEMATIC NAME: (3S)-4-[[(2S)-1-[[(3S,4S)-4-azanyl-6-methyl-3-oxidanyl-heptanoyl]-[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenyl-propanoyl]amino]hexanoyl]amino]-1-oxidanylidene-propan-2-yl]amino]-6-methyl-3-oxidanyl-heptanoic acid
MOLECULAR FORMULA: C39H65N5O9
MOLECULAR WEIGHT: 747.9615
SMILES: CCCC[C@@H](C(=O)N(C(=O)C[C@@H]([C@H](CC(C)C)N)O)C(=O)[C@H](C)NC(CC(C)C)[C@H](CC(=O)O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(C)C
Structure:
CAS RN: 98296-22-1
CAS Name: [(3R,4R,5R)-2-[5-[(4-bromo-2,3-dioxobutyl)thio]-9H-imidazo[2,1-f]purin-6-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl] dihydrogen phosphate
OPENEYE Name: [(3R,4R,5R)-2-[5-(4-bromo-2,3-dioxo-butyl)sulfanyl-9H-imidazo[2,1-f]purin-6-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
IUPAC Name: [(3R,4R,5R)-2-[5-(4-bromo-2,3-dioxobutyl)sulfanyl-9H-imidazo[2,1-f]purin-6-ium-3-yl]-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(3R,4R,5R)-2-[5-[4-bromanyl-2,3-bis(oxidanylidene)butyl]sulfanyl-9H-imidazo[2,1-f]purin-6-ium-3-yl]-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
MOLECULAR FORMULA: C16H19BrN5O12P2S+
MOLECULAR WEIGHT: 647.264882
SMILES: C1=C[N+]2=C(N1)C3=C(N=C2SCC(=O)C(=O)CBr)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)OP(=O)(O)O
Structure:
CAS RN: 98267-21-1
CAS Name: 7-hydroxy-8-methoxy-1H-quinolin-4-one
OPENEYE Name: 7-hydroxy-8-methoxy-1H-quinolin-4-one
IUPAC Name: 7-hydroxy-8-methoxy-1H-quinolin-4-one
SYSTEMATIC NAME: 8-methoxy-7-oxidanyl-1H-quinolin-4-one
MOLECULAR FORMULA: C10H9NO3
MOLECULAR WEIGHT: 191.18336
SMILES: COC1=C(C=CC2=C1NC=CC2=O)O
Structure:
CAS RN: 98056-23-6
CAS Name: 2-[[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-(1-pyrrolidinyl)amino]acetic acid
OPENEYE Name: 2-[[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-pyrrolidin-1-yl-amino]acetic acid
IUPAC Name: 2-[[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-pyrrolidin-1-ylamino]acetic acid
SYSTEMATIC NAME: 2-[[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-pyrrolidin-1-yl-amino]ethanoic acid
MOLECULAR FORMULA: C21H31N3O5
MOLECULAR WEIGHT: 405.48794
SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)N2CCCC2
Structure:
CAS RN: 146882-33-9
CAS Name: N-[(Z)-2-pyrrolylidenemethyl]-2-pyrimidinamine
OPENEYE Name: N-[(Z)-pyrrol-2-ylidenemethyl]pyrimidin-2-amine
IUPAC Name: N-[(Z)-pyrrol-2-ylidenemethyl]pyrimidin-2-amine
SYSTEMATIC NAME: N-[(Z)-pyrrol-2-ylidenemethyl]pyrimidin-2-amine
MOLECULAR FORMULA: C9H8N4
MOLECULAR WEIGHT: 172.18662
SMILES: C1=C/C(=C/NC2=NC=CC=N2)/N=C1
Structure:
CAS RN: 97992-01-3
CAS Name: (2S)-2-amino-N-[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
OPENEYE Name: (2S)-2-amino-N-[(1R)-2-[[(1R)-2-[(2-amino-2-oxo-ethyl)amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide
IUPAC Name: (2S)-2-amino-N-[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SYSTEMATIC NAME: (2S)-2-azanyl-N-[(2R)-1-[[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide
MOLECULAR FORMULA: C23H29N5O5
MOLECULAR WEIGHT: 455.50686
SMILES: C[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 146173-47-9
CAS Name: (6Z)-6-[[[3-(2-furanyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]-1-cyclohexa-2,4-dienone
OPENEYE Name: (6Z)-6-[[[3-(2-furyl)-5-thioxo-1H-1,2,4-triazol-4-yl]amino]methylene]cyclohexa-2,4-dien-1-one
IUPAC Name: (6Z)-6-[[[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
SYSTEMATIC NAME: (6Z)-6-[[[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
MOLECULAR FORMULA: C13H10N4O2S
MOLECULAR WEIGHT: 286.3091
SMILES: C1=C/C(=C/NN2C(=NNC2=S)C3=CC=CO3)/C(=O)C=C1
Structure:
CAS RN: 143509-42-6
CAS Name: [[(E)-(4-methyl-5-oxo-2-pyridinylidene)methyl]amino]thiourea
OPENEYE Name: [[(E)-(4-methyl-5-oxo-2-pyridylidene)methyl]amino]thiourea
IUPAC Name: [[(E)-(4-methyl-5-oxopyridin-2-ylidene)methyl]amino]thiourea
SYSTEMATIC NAME: 1-[[(E)-(4-methyl-5-oxidanylidene-pyridin-2-ylidene)methyl]amino]thiourea
MOLECULAR FORMULA: C8H10N4OS
MOLECULAR WEIGHT: 210.2562
SMILES: CC1=C/C(=C\NNC(=S)N)/N=CC1=O
Structure:
CAS RN: 97420-53-6
CAS Name: 4-(1H-benzimidazol-2-ylhydrazo)cyclohexa-3,5-diene-1,2-dione
OPENEYE Name: 4-[2-(1H-benzimidazol-2-yl)hydrazino]-1,2-benzoquinone
IUPAC Name: 4-[2-(1H-benzimidazol-2-yl)hydrazinyl]cyclohexa-3,5-diene-1,2-dione
SYSTEMATIC NAME: 4-[2-(1H-benzimidazol-2-yl)hydrazinyl]cyclohexa-3,5-diene-1,2-dione
MOLECULAR FORMULA: C13H10N4O2
MOLECULAR WEIGHT: 254.2441
SMILES: C1=CC=C2C(=C1)NC(=N2)NNC3=CC(=O)C(=O)C=C3
Structure:
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