CAS RN: 121995-36-6
CAS Name: N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[(1S)-1-benzyl-2-[[(2S)-2-[[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-2-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxo-ethyl]carbamate
IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SYSTEMATIC NAME: tert-butyl N-[(2S)-1-[[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-(1H-imidazol-2-yl)-1-oxidanyl-propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
MOLECULAR FORMULA: C32H45N7O5
MOLECULAR WEIGHT: 607.7436
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC2=CN=CN2)N[C@@H](CC3CCCCC3)[C@H](C4=NC=CN4)O
Structure:
CAS RN: 121880-13-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H26N2O9
MOLECULAR WEIGHT: 498.48194
SMILES: CC1=C(OC(=C2C1=C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Structure:
CAS RN: 121635-44-7
CAS Name: 2-[[(1S)-1-carboxy-2-phenylethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid
OPENEYE Name: 6-(tert-butoxycarbonylamino)-2-[[(1S)-1-carboxy-2-phenyl-ethyl]amino]hexanoic acid
IUPAC Name: 2-[[(1S)-1-carboxy-2-phenylethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SYSTEMATIC NAME: 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]hexanoic acid
MOLECULAR FORMULA: C20H30N2O6
MOLECULAR WEIGHT: 394.462
SMILES: CC(C)(C)OC(=O)NCCCCC(C(=O)O)N[C@@H](CC1=CC=CC=C1)C(=O)O
Structure:
CAS RN: 121502-05-4
CAS Name: 2,6-ditert-butyl-4-[(2E)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]-1-cyclohexa-2,5-dienone
OPENEYE Name: 2,6-ditert-butyl-4-[(2E)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
IUPAC Name: 2,6-ditert-butyl-4-[(2E)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SYSTEMATIC NAME: 2,6-ditert-butyl-4-[(2E)-2-(5-methyl-1,2-dihydropyrazol-3-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
MOLECULAR FORMULA: C20H28N2O
MOLECULAR WEIGHT: 312.44912
SMILES: CC1=C/C(=C\C=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/NN1
Structure:
CAS RN: 121119-48-0
CAS Name: (2S,3S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid
OPENEYE Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid
IUPAC Name: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SYSTEMATIC NAME: (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoic acid
MOLECULAR FORMULA: C25H39N7O8
MOLECULAR WEIGHT: 565.61926
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)N
Structure:
CAS RN: 120912-54-1
CAS Name: (7R,8R)-7-(5,6-dichloro-1-benzimidazolyl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepin-5,8-diol
OPENEYE Name: (7R,8R)-7-(5,6-dichlorobenzimidazol-1-yl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol
IUPAC Name: (7R,8R)-7-(5,6-dichlorobenzimidazol-1-yl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol
SYSTEMATIC NAME: (7R,8R)-7-[5,6-bis(chloranyl)benzimidazol-1-yl]-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol
MOLECULAR FORMULA: C12H11Cl2N2O5PS
MOLECULAR WEIGHT: 397.170901
SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3[C@@H](C4C(O3)C(OSPO4)O)O
Structure:
CAS RN: 68325-59-7
CAS Name: 1-hydroxy-7-methoxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9-xanthenone
OPENEYE Name: 1-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one
IUPAC Name: 1-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
SYSTEMATIC NAME: 3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methoxy-1-oxidanyl-xanthen-9-one
MOLECULAR FORMULA: C20H20O10
MOLECULAR WEIGHT: 420.3668
SMILES: COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Structure:
CAS RN: 120841-31-8
CAS Name: 2,2-dimethyl-N-[(2S)-1-oxo-1-[[1-oxo-2-(propan-2-ylamino)ethyl]amino]propan-2-yl]propanamide
OPENEYE Name: N-[(1S)-2-[[2-(isopropylamino)acetyl]amino]-1-methyl-2-oxo-ethyl]-2,2-dimethyl-propanamide
IUPAC Name: 2,2-dimethyl-N-[(2S)-1-oxo-1-[[2-(propan-2-ylamino)acetyl]amino]propan-2-yl]propanamide
SYSTEMATIC NAME: 2,2-dimethyl-N-[(2S)-1-oxidanylidene-1-[2-(propan-2-ylamino)ethanoylamino]propan-2-yl]propanamide
MOLECULAR FORMULA: C13H25N3O3
MOLECULAR WEIGHT: 271.3559
SMILES: C[C@@H](C(=O)NC(=O)CNC(C)C)NC(=O)C(C)(C)C
Structure:
CAS RN: 106050-84-4
CAS Name: (4E)-2-iodo-4-[5-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]-1-cyclohexa-2,5-dienone
OPENEYE Name: (4E)-2-iodo-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one
IUPAC Name: (4E)-2-iodo-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one
SYSTEMATIC NAME: (4E)-2-iodanyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one
MOLECULAR FORMULA: C25H23IN6O
MOLECULAR WEIGHT: 550.39419
SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N/C(=C\6/C=CC(=O)C(=C6)I)/N5
Structure:
CAS RN: 105933-56-0
CAS Name: (4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-3-methyl-1H-pyridine-2-carboxylic acid
OPENEYE Name: (4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid
IUPAC Name: (4E)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid
SYSTEMATIC NAME: (4E)-5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(3-methoxy-2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid
MOLECULAR FORMULA: C24H20N4O8
MOLECULAR WEIGHT: 492.4376
SMILES: CC\1=C(NC(=C(/C1=C/2\C=CC(=O)C(=C2O)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O
Structure:
CAS RN: 120370-70-9
CAS Name: (4E)-2-hydroxy-4-[(2,4,6-trimethylanilino)methylidene]-1-cyclohexa-2,5-dienone
OPENEYE Name: (4E)-2-hydroxy-4-[(2,4,6-trimethylanilino)methylene]cyclohexa-2,5-dien-1-one
IUPAC Name: (4E)-2-hydroxy-4-[(2,4,6-trimethylanilino)methylidene]cyclohexa-2,5-dien-1-one
SYSTEMATIC NAME: (4E)-2-oxidanyl-4-[[(2,4,6-trimethylphenyl)amino]methylidene]cyclohexa-2,5-dien-1-one
MOLECULAR FORMULA: C16H17NO2
MOLECULAR WEIGHT: 255.31168
SMILES: CC1=CC(=C(C(=C1)C)N/C=C/2\C=CC(=O)C(=C2)O)C
Structure:
CAS RN: 105760-58-5
CAS Name: (2S)-2-[[2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]propanoic acid
OPENEYE Name: (2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]propanoic acid
IUPAC Name: (2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
SYSTEMATIC NAME: (2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]propanoic acid
MOLECULAR FORMULA: C28H41N7O9
MOLECULAR WEIGHT: 619.66664
SMILES: C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)N
Structure:
CAS RN: 105634-48-8
CAS Name: (6Z)-6-[1-(hydroxyamino)dodecylidene]-4-methyl-1-cyclohexa-2,4-dienone
OPENEYE Name: (6Z)-6-[1-(hydroxyamino)dodecylidene]-4-methyl-cyclohexa-2,4-dien-1-one
IUPAC Name: (6Z)-6-[1-(hydroxyamino)dodecylidene]-4-methylcyclohexa-2,4-dien-1-one
SYSTEMATIC NAME: (6Z)-4-methyl-6-[1-(oxidanylamino)dodecylidene]cyclohexa-2,4-dien-1-one
MOLECULAR FORMULA: C19H31NO2
MOLECULAR WEIGHT: 305.45494
SMILES: CCCCCCCCCCC/C(=C/1\C=C(C=CC1=O)C)/NO
Structure:
CAS RN: 120151-99-7
CAS Name: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]ethylthio]ethylamino]methylidene]-6-methyl-5-oxo-3-pyridinyl]methyl dihydrogen phosphate
OPENEYE Name: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]ethylsulfanyl]ethylamino]methylene]-6-methyl-5-oxo-3-pyridyl]methyl dihydrogen phosphate
IUPAC Name: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethylsulfanyl]ethylamino]methylidene]-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate
SYSTEMATIC NAME: [(4Z)-4-[[2-[2-[[9-[(3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylsulfanyl]ethylamino]methylidene]-6-methyl-5-oxidanylidene-pyridin-3-yl]methyl dihydrogen phosphate
MOLECULAR FORMULA: C22H30N7O9PS
MOLECULAR WEIGHT: 599.553861
SMILES: CC1=NC=C(/C(=C/NCCSCCNC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)/C1=O)COP(=O)(O)O
Structure:
CAS RN: 120128-14-5
CAS Name: (Z,3R)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonio-3-hydroxy-1-buten-1-olate
OPENEYE Name: (Z,3R)-1-[(2S)-2-amino-2-carboxy-ethoxy]-2-diazonio-3-hydroxy-but-1-en-1-olate
IUPAC Name: (Z,3R)-1-[(2S)-2-amino-2-carboxyethoxy]-2-diazonio-3-hydroxybut-1-en-1-olate
SYSTEMATIC NAME: (Z,3R)-1-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-2-diazonio-3-oxidanyl-but-1-en-1-olate
MOLECULAR FORMULA: C7H11N3O5
MOLECULAR WEIGHT: 217.17934
SMILES: C[C@H](/C(=C(\[O-])/OC[C@@H](C(=O)O)N)/[N+]#N)O
Structure:
CAS RN: 105424-59-7
CAS Name: (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]butanoic acid
OPENEYE Name: (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]butanoic acid
IUPAC Name: (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoic acid
SYSTEMATIC NAME: (2S,3R)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
MOLECULAR FORMULA: C14H22N6O6
MOLECULAR WEIGHT: 370.36108
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)N[C@@H](CC1=CN=CN1)C(=O)O
Structure:
CAS RN: 120008-53-9
CAS Name: (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxy-octyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-[(2S)-2-[[(1S)-8-amino-1-carboxyoctyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-[(2S)-2-[[(2S)-9-azanyl-1-oxidanyl-1-oxidanylidene-nonan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C17H31N3O5
MOLECULAR WEIGHT: 357.44514
SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCCCCCCN)C(=O)O
Structure:
CAS RN: 119935-96-5
CAS Name: N-[(2S)-2-[[(2S)-2-(mercaptomethylamino)-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]-4-methylpentanamide
OPENEYE Name: 4-methyl-N-[(2S)-2-[[(2S)-3-phenyl-2-(sulfanylmethylamino)propanoyl]amino]propanoyl]pentanamide
IUPAC Name: 4-methyl-N-[(2S)-2-[[(2S)-3-phenyl-2-(sulfanylmethylamino)propanoyl]amino]propanoyl]pentanamide
SYSTEMATIC NAME: 4-methyl-N-[(2S)-2-[[(2S)-3-phenyl-2-(sulfanylmethylamino)propanoyl]amino]propanoyl]pentanamide
MOLECULAR FORMULA: C19H29N3O3S
MOLECULAR WEIGHT: 379.51686
SMILES: C[C@@H](C(=O)NC(=O)CCC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NCS
Structure:
CAS RN: 89683-26-1
CAS Name: 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid
OPENEYE Name: 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methyl-butanoic acid
IUPAC Name: 2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid
SYSTEMATIC NAME: 3-methyl-2-[(2,5,11-trimethyl-9-oxidanyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]butanoic acid
MOLECULAR FORMULA: C23H24N3O3+
MOLECULAR WEIGHT: 390.45496
SMILES: CC1=C2C(=C(C3=C1C=C[N+](=C3)C)C)C4=C(N2)C=CC(=C4N=C(C(C)C)C(=O)O)O
Structure:
CAS RN: 67724-24-7
CAS Name: 2-[4-(4-chlorophenyl)-2-(4-oxo-1-cyclohexa-2,5-dienylidene)-3H-thiazol-5-yl]acetic acid
OPENEYE Name: 2-[4-(4-chlorophenyl)-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-thiazol-5-yl]acetic acid
IUPAC Name: 2-[4-(4-chlorophenyl)-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-1,3-thiazol-5-yl]acetic acid
SYSTEMATIC NAME: 2-[4-(4-chlorophenyl)-2-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-3H-1,3-thiazol-5-yl]ethanoic acid
MOLECULAR FORMULA: C17H12ClNO3S
MOLECULAR WEIGHT: 345.80008
SMILES: C1=CC(=O)C=CC1=C2NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
Structure:
CAS RN: 88465-81-0
CAS Name: (2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid hydrochloride
OPENEYE Name: (2R,5S)-5-amino-8-guanidino-2-[(4-hydroxyphenyl)methyl]-4-oxo-octanoic acid hydrochloride
IUPAC Name: (2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid hydrochloride
SYSTEMATIC NAME: (2R,5S)-5-azanyl-8-[bis(azanyl)methylideneamino]-2-[(4-hydroxyphenyl)methyl]-4-oxidanylidene-octanoic acid hydrochloride
MOLECULAR FORMULA: C16H25ClN4O4
MOLECULAR WEIGHT: 372.8471
SMILES: C1=CC(=CC=C1C[C@H](CC(=O)[C@H](CCCN=C(N)N)N)C(=O)O)O.Cl
Structure:
CAS RN: 88457-22-1
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid methyl ester
OPENEYE Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SYSTEMATIC NAME: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
MOLECULAR FORMULA: C43H57Cl2N7O8
MOLECULAR WEIGHT: 870.86078
SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)OC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
Structure:
CAS RN: 13351-91-2
CAS Name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6,7-dihydroxy-6,7-dihydro-4H-imidazo[1,2-a]purin-9-one
OPENEYE Name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,7-dihydroxy-6,7-dihydro-4H-imidazo[1,2-a]purin-9-one
IUPAC Name: 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dihydroxy-6,7-dihydro-4H-imidazo[1,2-a]purin-9-one
SYSTEMATIC NAME: 3-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6,7-bis(oxidanyl)-6,7-dihydro-4H-imidazo[1,2-a]purin-9-one
MOLECULAR FORMULA: C12H15N5O7
MOLECULAR WEIGHT: 341.2768
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC4=NC(C(N4C2=O)O)O
Structure:
CAS RN: 85713-14-0
CAS Name: (2R,5S)-5-amino-8-(diaminomethylideneamino)-4-oxo-2-(phenylmethyl)octanoic acid hydrochloride
OPENEYE Name: (2R,5S)-5-amino-2-benzyl-8-guanidino-4-oxo-octanoic acid hydrochloride
IUPAC Name: (2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoic acid hydrochloride
SYSTEMATIC NAME: (2R,5S)-5-azanyl-8-[bis(azanyl)methylideneamino]-4-oxidanylidene-2-(phenylmethyl)octanoic acid hydrochloride
MOLECULAR FORMULA: C16H25ClN4O3
MOLECULAR WEIGHT: 356.8477
SMILES: C1=CC=C(C=C1)C[C@H](CC(=O)[C@H](CCCN=C(N)N)N)C(=O)O.Cl
Structure:
CAS RN: 67223-73-8
CAS Name: (2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]propanoic acid
OPENEYE Name: (2R)-2-[[(2R)-2-[[(2S)-6-amino-2-(tert-butoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoic acid
IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
SYSTEMATIC NAME: (2R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoic acid
MOLECULAR FORMULA: C17H32N4O6
MOLECULAR WEIGHT: 388.45918
SMILES: C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
Structure:
CAS RN: 66864-07-1
CAS Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C28H36N6O6
MOLECULAR WEIGHT: 552.62204
SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
Structure:
CAS RN: 85613-77-0
CAS Name: 4-[[(2S)-1-[[(2S)-1-[[(2S)-2-[(4-methoxy-2-naphthalenyl)amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
OPENEYE Name: 4-[[(1S)-2-[[(1S)-2-[[(2S)-2-[(4-methoxy-2-naphthyl)amino]-3-phenyl-propanoyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
IUPAC Name: 4-[[(2S)-1-[[(2S)-1-[[(2S)-2-[(4-methoxynaphthalen-2-yl)amino]-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[(2S)-1-[[(2S)-1-[[(2S)-2-[(4-methoxynaphthalen-2-yl)amino]-3-phenyl-propanoyl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C30H34N4O7
MOLECULAR WEIGHT: 562.61356
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)NC(=O)[C@H](CC1=CC=CC=C1)NC2=CC3=CC=CC=C3C(=C2)OC)NC(=O)CCC(=O)O
Structure:
CAS RN: 85352-97-2
CAS Name: (6R,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-methyl-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
OPENEYE Name: (6R,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
IUPAC Name: (6R,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SYSTEMATIC NAME: (6R,8R)-3-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-8-oxidanyl-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
MOLECULAR FORMULA: C14H19N5O5
MOLECULAR WEIGHT: 337.33116
SMILES: C[C@@H]1C[C@H](N2C(=O)C3=C(NC2=N1)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 104317-56-8
CAS Name: N-[6-(4-azido-2-nitroanilino)hexyl]carbamic acid [(2S,3R,4R,5S,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl]oxy]-3,5-dihydroxy-6-methyl-4-oxanyl] ester
OPENEYE Name: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] N-[6-(4-azido-2-nitro-anilino)hexyl]carbamate
IUPAC Name: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] N-[6-(4-azido-2-nitroanilino)hexyl]carbamate
SYSTEMATIC NAME: [(2S,3R,4R,5S,6S)-2-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] N-[6-[(4-azido-2-nitro-phenyl)amino]hexyl]carbamate
MOLECULAR FORMULA: C34H36N6O14
MOLECULAR WEIGHT: 752.68144
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)NCCCCCCNC5=C(C=C(C=C5)N=[N+]=[N-])[N+](=O)[O-])O
Structure:
CAS RN: 104245-09-2
CAS Name: (2Z)-N-hydroxy-2-(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[2-(1H-imidazol-5-yl)ethyl]-4-thiazolidinecarboxamide
OPENEYE Name: (2Z)-N-hydroxy-2-(5-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-N-[2-(1H-imidazol-5-yl)ethyl]thiazolidine-4-carboxamide
IUPAC Name: (2Z)-N-hydroxy-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SYSTEMATIC NAME: (2Z)-N-[2-(1H-imidazol-5-yl)ethyl]-N-oxidanyl-2-(5-oxidanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidine-4-carboxamide
MOLECULAR FORMULA: C15H16N4O4S
MOLECULAR WEIGHT: 348.37694
SMILES: C1C(N/C(=C/2\C=CC=C(C2=O)O)/S1)C(=O)N(CCC3=CN=CN3)O
Structure:
CAS RN: 103969-58-0
CAS Name: 5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
OPENEYE Name: 5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
IUPAC Name: 5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
SYSTEMATIC NAME: 5-(2-oxidanylidene-3,4-dihydro-1H-quinolin-6-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
MOLECULAR FORMULA: C12H11N3O2S
MOLECULAR WEIGHT: 261.29964
SMILES: C1CC(=O)NC2=C1C=C(C=C2)C3=NNC(=O)SC3
Structure:
CAS RN: 103898-38-0
CAS Name: (5E)-2,6-dimethyl-5-[3-[[methyl-(phenylmethyl)amino]methyl]-2H-1,2,4-oxadiazol-5-ylidene]-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid methyl ester
OPENEYE Name: methyl (5E)-5-[3-[[benzyl(methyl)amino]methyl]-2H-1,2,4-oxadiazol-5-ylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate
IUPAC Name: methyl (5E)-5-[3-[[benzyl(methyl)amino]methyl]-2H-1,2,4-oxadiazol-5-ylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate
SYSTEMATIC NAME: methyl (5E)-2,6-dimethyl-5-[3-[[methyl-(phenylmethyl)amino]methyl]-2H-1,2,4-oxadiazol-5-ylidene]-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate
MOLECULAR FORMULA: C26H27N5O5
MOLECULAR WEIGHT: 489.52308
SMILES: CC1=C(C(/C(=C\2/N=C(NO2)CN(C)CC3=CC=CC=C3)/C(=N1)C)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
Structure:
CAS RN: 103478-75-7
CAS Name: (2R)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-3-(1-naphthalenyloxy)-2-propanol
OPENEYE Name: (2R)-1-[[(1S)-2-hydroxy-1-methyl-ethyl]amino]-3-(1-naphthyloxy)propan-2-ol
IUPAC Name: (2R)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
SYSTEMATIC NAME: (2R)-1-naphthalen-1-yloxy-3-[[(2S)-1-oxidanylpropan-2-yl]amino]propan-2-ol
MOLECULAR FORMULA: C16H21NO3
MOLECULAR WEIGHT: 275.34284
SMILES: C[C@@H](CO)NC[C@H](COC1=CC=CC2=CC=CC=C21)O
Structure:
CAS RN: 105400-24-6
CAS Name: (Z)-1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolyl]-2-diazonioethenolate
OPENEYE Name: (Z)-1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]-2-diazonio-ethenolate
IUPAC Name: (Z)-1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazol-4-yl]-2-diazonioethenolate
SYSTEMATIC NAME: (Z)-1-[5-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]imidazol-4-yl]-2-diazonio-ethenolate
MOLECULAR FORMULA: C10H13N5O5
MOLECULAR WEIGHT: 283.24072
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)/C(=C/[N+]#N)/[O-]
Structure:
CAS RN: 66672-00-2
CAS Name: [(2R)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propyl] dihydrogen phosphate
OPENEYE Name: [(2R)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propyl] dihydrogen phosphate
IUPAC Name: [(2R)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propyl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R)-3-oxidanylidene-2-[(1R)-2-oxidanylidene-1-(6-oxidanylidene-3H-purin-9-yl)ethoxy]propyl] dihydrogen phosphate
MOLECULAR FORMULA: C10H11N4O8P
MOLECULAR WEIGHT: 346.190101
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)[C@@H](C=O)O[C@H](COP(=O)(O)O)C=O
Structure:
CAS RN: 103185-30-4
CAS Name: (2Z)-N,N-bis[3-[[(2,3-dihydroxyphenyl)-oxomethyl]amino]propyl]-2-(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-5-methyl-4-oxazolidinecarboxamide
OPENEYE Name: (2Z)-N,N-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-5-methyl-oxazolidine-4-carboxamide
IUPAC Name: (2Z)-N,N-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-5-methyl-1,3-oxazolidine-4-carboxamide
SYSTEMATIC NAME: (2Z)-N,N-bis[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]-5-methyl-2-(5-oxidanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carboxamide
MOLECULAR FORMULA: C31H34N4O10
MOLECULAR WEIGHT: 622.62246
SMILES: CC1C(N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)N(CCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O
Structure:
CAS RN: 103223-57-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H24FNO3
MOLECULAR WEIGHT: 345.407863
SMILES: C1CC2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@@H]([C@@H]1F)OC5=C(C=C4)O)O
Structure:
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