CAS RN: 148201-53-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H17ClFN3O4
MOLECULAR WEIGHT: 417.818083
SMILES: C1CC(N(C1)C2=C(C=C3C4=C2OC5=CC=CC=C5N4C=C(C3=O)C(=O)O)F)N.Cl
Structure:
CAS RN: 148182-34-7
CAS Name: (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C44H59N5O8
MOLECULAR WEIGHT: 785.96796
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C
Structure:
CAS RN: 148179-99-1
CAS Name: 1-[4-(6-aminopurin-9-yl)-1-cyclopent-2-enyl]ethane-1,2-diol
OPENEYE Name: 1-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]ethane-1,2-diol
IUPAC Name: 1-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]ethane-1,2-diol
SYSTEMATIC NAME: 1-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]ethane-1,2-diol
MOLECULAR FORMULA: C12H15N5O2
MOLECULAR WEIGHT: 261.2798
SMILES: C1C(C=CC1N2C=NC3=C2N=CN=C3N)C(CO)O
Structure:
CAS RN: 148168-23-4
CAS Name: (2S)-6-amino-N-[(2S)-2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]-2-[(2-oxo-1-benzopyran-4-yl)methylamino]hexanamide
OPENEYE Name: (2S)-6-amino-N-[(2S)-2-[[(2R)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]-2-[(2-oxochromen-4-yl)methylamino]hexanamide
IUPAC Name: (2S)-6-amino-N-[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]-2-[(2-oxochromen-4-yl)methylamino]hexanamide
SYSTEMATIC NAME: (2S)-6-azanyl-N-[(2S)-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]-2-[(2-oxidanylidenechromen-4-yl)methylamino]hexanamide
MOLECULAR FORMULA: C27H41N5O5
MOLECULAR WEIGHT: 515.64494
SMILES: CC(C)C[C@@H](C(=O)NC(=O)[C@H](CCCCN)NCC1=CC(=O)OC2=CC=CC=C21)NC(=O)[C@@H](C(C)C)N
Structure:
CAS RN: 148143-68-4
CAS Name: [6-(6-amino-8-bromo-9-purinyl)-3-hexyl-2-morpholinyl]methanol
OPENEYE Name: [6-(6-amino-8-bromo-purin-9-yl)-3-hexyl-morpholin-2-yl]methanol
IUPAC Name: [6-(6-amino-8-bromopurin-9-yl)-3-hexylmorpholin-2-yl]methanol
SYSTEMATIC NAME: [6-(6-azanyl-8-bromanyl-purin-9-yl)-3-hexyl-morpholin-2-yl]methanol
MOLECULAR FORMULA: C16H25BrN6O2
MOLECULAR WEIGHT: 413.3127
SMILES: CCCCCCC1C(OC(CN1)N2C3=C(C(=NC=N3)N)N=C2Br)CO
Structure:
CAS RN: 148163-08-0
CAS Name: 3-formamido-2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
OPENEYE Name: 3-formamido-2-hydroxy-N-(7-hydroxy-8-isopentyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl)benzamide
IUPAC Name: 3-formamido-2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]benzamide
SYSTEMATIC NAME: N-[2,6-dimethyl-8-(3-methylbutyl)-7-oxidanyl-4,9-bis(oxidanylidene)-1,5-dioxonan-3-yl]-3-formamido-2-oxidanyl-benzamide
MOLECULAR FORMULA: C22H30N2O8
MOLECULAR WEIGHT: 450.4822
SMILES: CC1C(C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)CCC(C)C)O
Structure:
CAS RN: 826-72-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H32O3
MOLECULAR WEIGHT: 332.47698
SMILES: C[C@@H]1[C@H]2CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CCC3(C2)C1=O)(C)C(=O)OC)C
Structure:
CAS RN: 147958-06-3
CAS Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]hexyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexy
OPENEYE Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-hyd
IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydro
SYSTEMATIC NAME: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3
MOLECULAR FORMULA: C76H123N17O16
MOLECULAR WEIGHT: 1530.89412
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4
Structure:
CAS RN: 147865-49-4
CAS Name: (2S)-2-[[(2S)-2-[[4-(4-carbamimidoylphenoxy)-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methylbutanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[4-(4-carbamimidoylphenoxy)butanoylamino]-3-carboxy-propanoyl]amino]-3-methyl-butanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[4-(4-carbamimidoylphenoxy)butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[4-(4-carbamimidoylphenoxy)butanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoic acid
MOLECULAR FORMULA: C20H28N4O7
MOLECULAR WEIGHT: 436.45892
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCOC1=CC=C(C=C1)C(=N)N
Structure:
CAS RN: 147862-03-1
CAS Name: 3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-1-oxo-3-(4-phenylphenyl)propyl]amino]propanoic acid
OPENEYE Name: 3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
IUPAC Name: 3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SYSTEMATIC NAME: 3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
MOLECULAR FORMULA: C31H31N2O6P
MOLECULAR WEIGHT: 558.561401
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)NCCC(=O)O)NCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4
Structure:
CAS RN: 147637-08-9
CAS Name: 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-4-(4-aminophenyl)-1-butanone
OPENEYE Name: 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-4-(4-aminophenyl)butan-1-one
IUPAC Name: 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-(4-aminophenyl)butan-1-one
SYSTEMATIC NAME: 4-(4-aminophenyl)-1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]butan-1-one
MOLECULAR FORMULA: C24H30N6O3
MOLECULAR WEIGHT: 450.5334
SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCCC4=CC=C(C=C4)N)N)OC
Structure:
CAS RN: 82628-37-3
CAS Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
OPENEYE Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
IUPAC Name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
SYSTEMATIC NAME: 2-[4-chloranyl-3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine
MOLECULAR FORMULA: C10H9ClF3N3
MOLECULAR WEIGHT: 263.64677
SMILES: C1CN(N=C1N)C2=CC(=C(C=C2)Cl)C(F)(F)F
Structure:
CAS RN: 147514-22-5
CAS Name: dodecanoic acid [2-(1-oxododecoxy)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl] ester
OPENEYE Name: [2-dodecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] dodecanoate
IUPAC Name: [2-dodecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
SYSTEMATIC NAME: [2-dodecanoyloxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-propyl] dodecanoate
MOLECULAR FORMULA: C33H62O10
MOLECULAR WEIGHT: 618.83938
SMILES: CCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC
Structure:
CAS RN: 147442-47-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C6H3N5S
MOLECULAR WEIGHT: 177.18652
SMILES: C1=CSC2=C3C(=NN=N3)N=CN21
Structure:
CAS RN: 147394-94-3
CAS Name: [4-chloro-2-(6-chloro-4-oxo-1H-quinazolin-2-yl)phenyl] dihydrogen phosphate
OPENEYE Name: [4-chloro-2-(6-chloro-4-oxo-1H-quinazolin-2-yl)phenyl] dihydrogen phosphate
IUPAC Name: [4-chloro-2-(6-chloro-4-oxo-1H-quinazolin-2-yl)phenyl] dihydrogen phosphate
SYSTEMATIC NAME: [4-chloranyl-2-(6-chloranyl-4-oxidanylidene-1H-quinazolin-2-yl)phenyl] dihydrogen phosphate
MOLECULAR FORMULA: C14H9Cl2N2O5P
MOLECULAR WEIGHT: 387.111421
SMILES: C1=CC2=C(C=C1Cl)C(=O)N=C(N2)C3=C(C=CC(=C3)Cl)OP(=O)(O)O
Structure:
CAS RN: 147219-26-9
CAS Name: 4-[[1,7-dioxo-4-[3-oxo-3-(phenylmethoxyamino)propyl]-1,7-bis(phenylmethoxyamino)heptan-4-yl]amino]-4-oxobutanoic acid
OPENEYE Name: 4-[[4-(benzyloxyamino)-1,1-bis[3-(benzyloxyamino)-3-oxo-propyl]-4-oxo-butyl]amino]-4-oxo-butanoic acid
IUPAC Name: 4-[[1,7-dioxo-4-[3-oxo-3-(phenylmethoxyamino)propyl]-1,7-bis(phenylmethoxyamino)heptan-4-yl]amino]-4-oxobutanoic acid
SYSTEMATIC NAME: 4-[[1,7-bis(oxidanylidene)-4-[3-oxidanylidene-3-(phenylmethoxyamino)propyl]-1,7-bis(phenylmethoxyamino)heptan-4-yl]amino]-4-oxidanylidene-butanoic acid
MOLECULAR FORMULA: C35H42N4O9
MOLECULAR WEIGHT: 662.72938
SMILES: C1=CC=C(C=C1)CONC(=O)CCC(CCC(=O)NOCC2=CC=CC=C2)(CCC(=O)NOCC3=CC=CC=C3)NC(=O)CCC(=O)O
Structure:
CAS RN: 147217-24-1
CAS Name: (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-4-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
MOLECULAR FORMULA: C13H24O11
MOLECULAR WEIGHT: 356.32306
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Structure:
CAS RN: 147145-16-2
CAS Name: (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
OPENEYE Name: (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
IUPAC Name: (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
SYSTEMATIC NAME: (3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
MOLECULAR FORMULA: C16H22N2O
MOLECULAR WEIGHT: 258.35868
SMILES: CCCN1CC[C@@H]2[C@H]1CCC3=CC=CC(=C23)C(=O)N
Structure:
CAS RN: 147132-90-9
CAS Name: (3R,4R,5R)-3-fluoro-5-iodo-2-(2-nitro-1-imidazolyl)-4-oxanol
OPENEYE Name: (3R,4R,5R)-3-fluoro-5-iodo-2-(2-nitroimidazol-1-yl)tetrahydropyran-4-ol
IUPAC Name: (3R,4R,5R)-3-fluoro-5-iodo-2-(2-nitroimidazol-1-yl)oxan-4-ol
SYSTEMATIC NAME: (3R,4R,5R)-3-fluoranyl-5-iodanyl-2-(2-nitroimidazol-1-yl)oxan-4-ol
MOLECULAR FORMULA: C8H9FIN3O4
MOLECULAR WEIGHT: 357.077633
SMILES: C1[C@H]([C@@H]([C@H](C(O1)N2C=CN=C2[N+](=O)[O-])F)O)I
Structure:
CAS RN: 146998-34-7
CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
OPENEYE Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-indan-2-yl-piperazine
IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
SYSTEMATIC NAME: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
MOLECULAR FORMULA: C21H24N2O2
MOLECULAR WEIGHT: 336.42746
SMILES: C1CN(CCN1C2CC3=CC=CC=C3C2)C4=C5C(=CC=C4)OCCO5
Structure:
CAS RN: 146980-30-5
CAS Name: N-[3-[[(2,3-dihydroxyphenyl)-oxomethyl]amino]propyl]-N-[4-[[(2,3-dihydroxyphenyl)-oxomethyl]-[3-[[(2,3-dihydroxyphenyl)-oxomethyl]amino]propyl]amino]butyl]-1-hydroxy-6-oxo-2-pyridinecarboxamide
OPENEYE Name: N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[4-[(2,3-dihydroxybenzoyl)-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]butyl]-1-hydroxy-6-oxo-pyridine-2-carboxamide
IUPAC Name: N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-N-[4-[(2,3-dihydroxybenzoyl)-[3-[(2,3-dihydroxybenzoyl)amino]propyl]amino]butyl]-1-hydroxy-6-oxopyridine-2-carboxamide
SYSTEMATIC NAME: N-[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]-N-[4-[[2,3-bis(oxidanyl)phenyl]carbonyl-[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]amino]butyl]-1-oxidanyl-6-oxidanylidene-pyridine-2-carboxamide
MOLECULAR FORMULA: C37H41N5O12
MOLECULAR WEIGHT: 747.74774
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=C(C(=CC=C2)O)O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=C(C(=CC=C4)O)O
Structure:
CAS RN: 146935-91-3
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-1-naphthalenyl]sulfonylamino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C32H42N4O6S2
MOLECULAR WEIGHT: 642.82908
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
Structure:
CAS RN: 146931-13-7
CAS Name: N-[2-[bis(4-fluorophenyl)methylthio]ethyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
OPENEYE Name: N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
IUPAC Name: N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
SYSTEMATIC NAME: N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
MOLECULAR FORMULA: C25H24F5NS
MOLECULAR WEIGHT: 465.521776
SMILES: CN(CCC1=CC(=CC=C1)C(F)(F)F)CCSC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
Structure:
CAS RN: 143375-60-4
CAS Name: 7-[2-(aminomethyl)-4-morpholinyl]-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
OPENEYE Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
IUPAC Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SYSTEMATIC NAME: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-bis(fluoranyl)-4-oxidanylidene-quinoline-3-carboxylic acid
MOLECULAR FORMULA: C18H19F2N3O4
MOLECULAR WEIGHT: 379.357966
SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCOC(C4)CN)F)C(=O)O
Structure:
CAS RN: 146805-34-7
CAS Name: 7-[2-(aminomethyl)-4-morpholinyl]-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
OPENEYE Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
IUPAC Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SYSTEMATIC NAME: 7-[2-(aminomethyl)morpholin-4-yl]-1-cyclopropyl-6,8-bis(fluoranyl)-4-oxidanylidene-quinoline-3-carboxylic acid
MOLECULAR FORMULA: C18H19F2N3O4
MOLECULAR WEIGHT: 379.357966
SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCOC(C4)CN)F)C(=O)O
Structure:
CAS RN: 146764-26-3
CAS Name: 2-(1-methyl-1-piperidin-1-iumyl)ethyl octadecyl phosphate
OPENEYE Name: 2-(1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
IUPAC Name: 2-(1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
SYSTEMATIC NAME: 2-(1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
MOLECULAR FORMULA: C26H54NO4P
MOLECULAR WEIGHT: 475.685021
SMILES: CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(CCCCC1)C
Structure:
CAS RN: 146763-55-5
CAS Name: 2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
OPENEYE Name: 2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
IUPAC Name: 2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
SYSTEMATIC NAME: 2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
MOLECULAR FORMULA: C37H42N2O6
MOLECULAR WEIGHT: 610.73918
SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)OC)O)OC)OC
Structure:
CAS RN: 146670-37-3
CAS Name: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]benzoic acid
OPENEYE Name: 4-[2-(1,1,4,4-tetramethyltetralin-6-yl)-1,3-dithiolan-2-yl]benzoic acid
IUPAC Name: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]benzoic acid
SYSTEMATIC NAME: 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]benzoic acid
MOLECULAR FORMULA: C24H28O2S2
MOLECULAR WEIGHT: 412.60792
SMILES: CC1(CCC(C2=C1C=CC(=C2)C3(SCCS3)C4=CC=C(C=C4)C(=O)O)(C)C)C
Structure:
CAS RN: 146667-75-6
CAS Name: 5-[[methyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
OPENEYE Name: 1-[[methyl-[2-(4-phenylphenyl)ethyl]amino]methyl]tetralin-6-ol
IUPAC Name: 5-[[methyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SYSTEMATIC NAME: 5-[[methyl-[2-(4-phenylphenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-ol
MOLECULAR FORMULA: C26H29NO
MOLECULAR WEIGHT: 371.51456
SMILES: CN(CCC1=CC=C(C=C1)C2=CC=CC=C2)CC3CCCC4=C3C=CC(=C4)O
Structure:
CAS RN: 146595-12-2
CAS Name: 2-[2-(diethylamino)ethylthio]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one hydrochloride
OPENEYE Name: 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-isopropyl-1H-pyrimidin-6-one hydrochloride
IUPAC Name: 2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one hydrochloride
SYSTEMATIC NAME: 2-[2-(diethylamino)ethylsulfanyl]-4-oxidanyl-5-propan-2-yl-1H-pyrimidin-6-one hydrochloride
MOLECULAR FORMULA: C13H24ClN3O2S
MOLECULAR WEIGHT: 321.86656
SMILES: CCN(CC)CCSC1=NC(=C(C(=O)N1)C(C)C)O.Cl
Structure:
CAS RN: 146426-41-7
CAS Name: N4-[3-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]-N1-[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide
OPENEYE Name: N4-[3-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide
IUPAC Name: 4-N-[3-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SYSTEMATIC NAME: N4-[3-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
MOLECULAR FORMULA: C34H30N6O4+2
MOLECULAR WEIGHT: 586.6398
SMILES: C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C(=O)NC5=C[N+](=CC=C5)C
Structure:
CAS RN: 146426-36-0
CAS Name: 3-propyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
OPENEYE Name: 3-propyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
IUPAC Name: 3-propyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
SYSTEMATIC NAME: 3-propyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
MOLECULAR FORMULA: C14H14N2O
MOLECULAR WEIGHT: 226.27376
SMILES: CCCC1=CNN2C1=CC3=CC=CC=C3C2=O
Structure:
CAS RN: 146403-33-0
CAS Name: [1-[hexadecoxy(2-hydroxypropoxy)phosphoryl]-2-hydroxyethyl]-trimethylammonium
OPENEYE Name: [1-[hexadecoxy(2-hydroxypropoxy)phosphoryl]-2-hydroxy-ethyl]-trimethyl-ammonium
IUPAC Name: [1-[hexadecoxy(2-hydroxypropoxy)phosphoryl]-2-hydroxyethyl]-trimethylazanium
SYSTEMATIC NAME: [1-[hexadecoxy(2-oxidanylpropoxy)phosphoryl]-2-oxidanyl-ethyl]-trimethyl-azanium
MOLECULAR FORMULA: C24H53NO5P+
MOLECULAR WEIGHT: 466.655081
SMILES: CCCCCCCCCCCCCCCCOP(=O)(C(CO)[N+](C)(C)C)OCC(C)O
Structure:
CAS RN: 146388-20-7
CAS Name: [(3S)-4-hexadecoxy-3-methoxybutyl]-[2-(trimethylammonio)ethoxy]phosphinate
OPENEYE Name: [(3S)-4-hexadecoxy-3-methoxy-butyl]-[2-(trimethylammonio)ethoxy]phosphinate
IUPAC Name: [(3S)-4-hexadecoxy-3-methoxybutyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
SYSTEMATIC NAME: [(3S)-4-hexadecoxy-3-methoxy-butyl]-[2-(trimethylazaniumyl)ethoxy]phosphinate
MOLECULAR FORMULA: C26H56NO5P
MOLECULAR WEIGHT: 493.700301
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC
Structure:
CAS RN: 146383-05-3
CAS Name: (6R,7R)-3-ethenyl-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester
OPENEYE Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SYSTEMATIC NAME: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-ethenyl-8-oxidanylidene-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
MOLECULAR FORMULA: C23H26N2O6S
MOLECULAR WEIGHT: 458.52734
SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)C=C
Structure:
CAS RN: 146367-85-3
CAS Name: 4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
OPENEYE Name: 4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
IUPAC Name: 4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid
SYSTEMATIC NAME: 3-methoxy-5-(3-methylbut-2-enyl)-4-oxidanyl-benzoic acid
MOLECULAR FORMULA: C13H16O4
MOLECULAR WEIGHT: 236.26374
SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C
Structure:
CAS RN: 146289-28-3
CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxypropanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoic acid
MOLECULAR FORMULA: C35H56N8O10
MOLECULAR WEIGHT: 748.86674
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)N
Structure:
CAS RN: 146269-93-4
CAS Name: N-[2-[(6-amino-7H-purin-2-yl)thio]ethyl]-N-iodoacetamide
OPENEYE Name: N-[2-[(6-amino-7H-purin-2-yl)sulfanyl]ethyl]-N-iodo-acetamide
IUPAC Name: N-[2-[(6-amino-7H-purin-2-yl)sulfanyl]ethyl]-N-iodoacetamide
SYSTEMATIC NAME: N-[2-[(6-azanyl-7H-purin-2-yl)sulfanyl]ethyl]-N-iodanyl-ethanamide
MOLECULAR FORMULA: C9H11IN6OS
MOLECULAR WEIGHT: 378.19271
SMILES: CC(=O)N(CCSC1=NC2=C(C(=N1)N)NC=N2)I
Structure:
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