CAS RN: 121188-32-7
CAS Name: 4-amino-4-methyl-2-pentynal
OPENEYE Name: 4-amino-4-methyl-pent-2-ynal
IUPAC Name: 4-amino-4-methylpent-2-ynal
SYSTEMATIC NAME: 4-azanyl-4-methyl-pent-2-ynal
MOLECULAR FORMULA: C6H9NO
MOLECULAR WEIGHT: 111.14176
SMILES: CC(C)(C#CC=O)N
Structure:
CAS RN: 106626-72-6
CAS Name: N-[2-(dimethylamino)ethyl]-5-methyl-4-acridinecarboxamide
OPENEYE Name: N-[2-(dimethylamino)ethyl]-5-methyl-acridine-4-carboxamide
IUPAC Name: N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
SYSTEMATIC NAME: N-[2-(dimethylamino)ethyl]-5-methyl-acridine-4-carboxamide
MOLECULAR FORMULA: C19H21N3O
MOLECULAR WEIGHT: 307.38954
SMILES: CC1=CC=CC2=C1N=C3C(=C2)C=CC=C3C(=O)NCCN(C)C
Structure:
CAS RN: 106612-15-1
CAS Name: 1-(2-chloroethyl)-3-(2-hydroxypropyl)-1-nitrosourea
OPENEYE Name: 1-(2-chloroethyl)-3-(2-hydroxypropyl)-1-nitroso-urea
IUPAC Name: 1-(2-chloroethyl)-3-(2-hydroxypropyl)-1-nitrosourea
SYSTEMATIC NAME: 1-(2-chloroethyl)-1-nitroso-3-(2-oxidanylpropyl)urea
MOLECULAR FORMULA: C6H12ClN3O3
MOLECULAR WEIGHT: 209.63078
SMILES: CC(CNC(=O)N(CCCl)N=O)O
Structure:
CAS RN: 121150-43-4
CAS Name: 2-(dimethylamino)acetic acid dodecyl ester
OPENEYE Name: dodecyl 2-(dimethylamino)acetate
IUPAC Name: dodecyl 2-(dimethylamino)acetate
SYSTEMATIC NAME: dodecyl 2-(dimethylamino)ethanoate
MOLECULAR FORMULA: C16H33NO2
MOLECULAR WEIGHT: 271.43872
SMILES: CCCCCCCCCCCCOC(=O)CN(C)C
Structure:
CAS RN: 106602-54-4
CAS Name: 5-ethyl-1-[(2-fluorophenyl)-oxomethyl]-5-phenyl-1,3-diazinane-2,4,6-trione
OPENEYE Name: 5-ethyl-1-(2-fluorobenzoyl)-5-phenyl-hexahydropyrimidine-2,4,6-trione
IUPAC Name: 5-ethyl-1-(2-fluorobenzoyl)-5-phenyl-1,3-diazinane-2,4,6-trione
SYSTEMATIC NAME: 5-ethyl-1-(2-fluorophenyl)carbonyl-5-phenyl-1,3-diazinane-2,4,6-trione
MOLECULAR FORMULA: C19H15FN2O4
MOLECULAR WEIGHT: 354.331803
SMILES: CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2F)C3=CC=CC=C3
Structure:
CAS RN: 121146-42-7
CAS Name: 1-[4-(diphenylmethyl)-1-piperazinyl]-4-[(2-methyl-1H-indol-4-yl)oxy]-2-butanol
OPENEYE Name: 1-(4-benzhydrylpiperazin-1-yl)-4-[(2-methyl-1H-indol-4-yl)oxy]butan-2-ol
IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-4-[(2-methyl-1H-indol-4-yl)oxy]butan-2-ol
SYSTEMATIC NAME: 1-[4-(diphenylmethyl)piperazin-1-yl]-4-[(2-methyl-1H-indol-4-yl)oxy]butan-2-ol
MOLECULAR FORMULA: C30H35N3O2
MOLECULAR WEIGHT: 469.6178
SMILES: CC1=CC2=C(N1)C=CC=C2OCCC(CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)O
Structure:
CAS RN: 121145-63-9
CAS Name: (2S)-2-(1,3-dioxo-2-isoindolyl)-6-oxohexanoic acid (4-nitrophenyl)methyl ester
OPENEYE Name: (4-nitrophenyl)methyl (2S)-2-(1,3-dioxoisoindolin-2-yl)-6-oxo-hexanoate
IUPAC Name: (4-nitrophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-oxohexanoate
SYSTEMATIC NAME: (4-nitrophenyl)methyl (2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]-6-oxidanylidene-hexanoate
MOLECULAR FORMULA: C21H18N2O7
MOLECULAR WEIGHT: 410.37682
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CCCC=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
Structure:
CAS RN: 121133-60-6
CAS Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
OPENEYE Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-pentyl-piperidine-3,4,5-triol
IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-pentyl-piperidine-3,4,5-triol
MOLECULAR FORMULA: C11H23NO4
MOLECULAR WEIGHT: 233.30462
SMILES: CCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
Structure:
CAS RN: 121108-99-4
CAS Name: (3S,8R,9S,10R,13R,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (3S,8R,9S,10R,13R,14S)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (3S,8R,9S,10R,13R,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (3S,8R,9S,10R,13R,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C30H50O
MOLECULAR WEIGHT: 426.7174
SMILES: C[C@H](CCC=C(C)C)C1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Structure:
CAS RN: 106585-86-8
CAS Name: N-(2-propoxyphenyl)carbamic acid [1-methoxy-3-(1-pyrrolidinyl)propan-2-yl] ester
OPENEYE Name: [1-(methoxymethyl)-2-pyrrolidin-1-yl-ethyl] N-(2-propoxyphenyl)carbamate
IUPAC Name: (1-methoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-propoxyphenyl)carbamate
SYSTEMATIC NAME: (1-methoxy-3-pyrrolidin-1-yl-propan-2-yl) N-(2-propoxyphenyl)carbamate
MOLECULAR FORMULA: C18H28N2O4
MOLECULAR WEIGHT: 336.42592
SMILES: CCCOC1=CC=CC=C1NC(=O)OC(CN2CCCC2)COC
Structure:
CAS RN: 121108-71-2
CAS Name: N-hydroxy-2-(9-oxo-10-acridinyl)acetamide
OPENEYE Name: 2-(9-oxoacridin-10-yl)ethanehydroxamic acid
IUPAC Name: N-hydroxy-2-(9-oxoacridin-10-yl)acetamide
SYSTEMATIC NAME: N-oxidanyl-2-(9-oxidanylideneacridin-10-yl)ethanamide
MOLECULAR FORMULA: C15H12N2O3
MOLECULAR WEIGHT: 268.26738
SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)NO
Structure:
CAS RN: 106585-70-0
CAS Name: (2S)-2-[[oxo-[4-[(4-oxo-1H-quinazolin-6-yl)methylamino]phenyl]methyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[(4-oxo-1H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[(4-oxo-1H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[(4-oxidanylidene-1H-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H20N4O6
MOLECULAR WEIGHT: 424.4067
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)NC=NC3=O
Structure:
CAS RN: 106562-32-7
CAS Name: 2-(7-amino-4-methyl-2-oxo-1-benzopyran-3-yl)acetic acid
OPENEYE Name: 2-(7-amino-4-methyl-2-oxo-chromen-3-yl)acetic acid
IUPAC Name: 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetic acid
SYSTEMATIC NAME: 2-(7-azanyl-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoic acid
MOLECULAR FORMULA: C12H11NO4
MOLECULAR WEIGHT: 233.22004
SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)O
Structure:
CAS RN: 106556-34-7
CAS Name: carbonic acid methyl [(2R)-1-[(octadecylamino)-oxomethoxy]-3-[4-(3-thiazol-3-iumyl)butoxy]propan-2-yl] ester iodide
OPENEYE Name: methyl [(1R)-1-(octadecylcarbamoyloxymethyl)-2-(4-thiazol-3-ium-3-ylbutoxy)ethyl] carbonate iodide
IUPAC Name: methyl [(2R)-1-(octadecylcarbamoyloxy)-3-[4-(1,3-thiazol-3-ium-3-yl)butoxy]propan-2-yl] carbonate iodide
SYSTEMATIC NAME: methyl [(2R)-1-(octadecylcarbamoyloxy)-3-[4-(1,3-thiazol-3-ium-3-yl)butoxy]propan-2-yl] carbonate iodide
MOLECULAR FORMULA: C31H57IN2O6S
MOLECULAR WEIGHT: 712.76355
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COCCCC[N+]1=CSC=C1)OC(=O)OC.[I-]
Structure:
CAS RN: 121106-80-7
CAS Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]hexanoic acid
OPENEYE Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid
IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid
SYSTEMATIC NAME: (2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]hexanoic acid
MOLECULAR FORMULA: C20H38N6O6
MOLECULAR WEIGHT: 458.55232
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CO)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
Structure:
CAS RN: 106533-44-2
CAS Name: (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-chroman-6-yl]-5,7-dihydroxy-chroman-4-one
IUPAC Name: (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: (2S)-2-[(3S)-2,2-dimethyl-3,8-bis(oxidanyl)-3,4-dihydrochromen-6-yl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C20H20O7
MOLECULAR WEIGHT: 372.3686
SMILES: CC1([C@H](CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)C
Structure:
CAS RN: 106533-43-1
CAS Name: 2-[6-(5-ethenyl-5-methyl-2-oxolanyl)-6-methyl-3-dioxanyl]-2-propanol
OPENEYE Name: 2-[6-methyl-6-(5-methyl-5-vinyl-tetrahydrofuran-2-yl)dioxan-3-yl]propan-2-ol
IUPAC Name: 2-[6-(5-ethenyl-5-methyloxolan-2-yl)-6-methyldioxan-3-yl]propan-2-ol
SYSTEMATIC NAME: 2-[6-(5-ethenyl-5-methyl-oxolan-2-yl)-6-methyl-1,2-dioxan-3-yl]propan-2-ol
MOLECULAR FORMULA: C15H26O4
MOLECULAR WEIGHT: 270.36454
SMILES: CC1(CCC(O1)C2(CCC(OO2)C(C)(C)O)C)C=C
Structure:
CAS RN: 121083-05-4
CAS Name: 2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
OPENEYE Name: 2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
IUPAC Name: 2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SYSTEMATIC NAME: 2-[6,8-bis(fluoranyl)-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid
MOLECULAR FORMULA: C22H21F2NO4S
MOLECULAR WEIGHT: 433.468246
SMILES: CS(=O)(=O)C1=CC=C(C=C1)CN2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)F)F
Structure:
CAS RN: 121071-92-9
CAS Name: 6-(1H-indol-3-ylmethyl)-5-methoxy-3-(2-methylpropyl)-4-oxido-1H-pyrazin-4-ium-2-one
OPENEYE Name: 6-(1H-indol-3-ylmethyl)-3-isobutyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
IUPAC Name: 6-(1H-indol-3-ylmethyl)-5-methoxy-3-(2-methylpropyl)-4-oxido-1H-pyrazin-4-ium-2-one
SYSTEMATIC NAME: 6-(1H-indol-3-ylmethyl)-5-methoxy-3-(2-methylpropyl)-4-oxidanidyl-1H-pyrazin-4-ium-2-one
MOLECULAR FORMULA: C18H21N3O3
MOLECULAR WEIGHT: 327.37764
SMILES: CC(C)CC1=[N+](C(=C(NC1=O)CC2=CNC3=CC=CC=C32)OC)[O-]
Structure:
CAS RN: 121071-86-1
CAS Name: 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxoacetic acid methyl ester
OPENEYE Name: methyl 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxo-acetate
IUPAC Name: methyl 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxoacetate
SYSTEMATIC NAME: methyl 2-(1-oxidanyl-3,4-dihydronaphthalen-2-yl)-2-oxidanylidene-ethanoate
MOLECULAR FORMULA: C13H12O4
MOLECULAR WEIGHT: 232.23198
SMILES: COC(=O)C(=O)C1=C(C2=CC=CC=C2CC1)O
Structure:
CAS RN: 121067-52-5
CAS Name: 2-[(3R,6R)-6-methyl-6-(4-methylphenyl)-3-dioxanyl]-2-propanol
OPENEYE Name: 2-[(3R,6R)-6-methyl-6-(p-tolyl)dioxan-3-yl]propan-2-ol
IUPAC Name: 2-[(3R,6R)-6-methyl-6-(4-methylphenyl)dioxan-3-yl]propan-2-ol
SYSTEMATIC NAME: 2-[(3R,6R)-6-methyl-6-(4-methylphenyl)-1,2-dioxan-3-yl]propan-2-ol
MOLECULAR FORMULA: C15H22O3
MOLECULAR WEIGHT: 250.33338
SMILES: CC1=CC=C(C=C1)[C@]2(CC[C@@H](OO2)C(C)(C)O)C
Structure:
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