CAS RN: 112606-73-2
CAS Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2,2-difluoro-1-mercaptoethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2,2-difluoro-1-sulfanyl-ethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2,2-difluoro-1-sulfanylethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2,2-bis(fluoranyl)-1-sulfanyl-ethyl]oxolane-3,4-diol
MOLECULAR FORMULA: C11H13F2N5O3S
MOLECULAR WEIGHT: 333.314426
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(C(F)F)S)O)O
Structure:
CAS RN: 112529-17-6
CAS Name: octanoic acid (2-acetyloxy-3-hydroxypropyl) ester
OPENEYE Name: (2-acetoxy-3-hydroxy-propyl) octanoate
IUPAC Name: (2-acetyloxy-3-hydroxypropyl) octanoate
SYSTEMATIC NAME: (2-acetyloxy-3-oxidanyl-propyl) octanoate
MOLECULAR FORMULA: C13H24O5
MOLECULAR WEIGHT: 260.32666
SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)C
Structure:
CAS RN: 112516-44-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H34O10
MOLECULAR WEIGHT: 506.54216
SMILES: C[C@@H]1CC[C@@H]([C@@]2([C@@]13[C@@H]([C@@H](C([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)C)OC(=O)C
Structure:
CAS RN: 112359-50-9
CAS Name: 2,3-dimethyl-1-(phenylmethyl)-5-indolecarboxylic acid 2-(dimethylamino)ethyl ester hydrochloride
OPENEYE Name: 2-(dimethylamino)ethyl 1-benzyl-2,3-dimethyl-indole-5-carboxylate hydrochloride
IUPAC Name: 2-(dimethylamino)ethyl 1-benzyl-2,3-dimethylindole-5-carboxylate hydrochloride
SYSTEMATIC NAME: 2-(dimethylamino)ethyl 2,3-dimethyl-1-(phenylmethyl)indole-5-carboxylate hydrochloride
MOLECULAR FORMULA: C22H27ClN2O2
MOLECULAR WEIGHT: 386.91498
SMILES: CC1=C(N(C2=C1C=C(C=C2)C(=O)OCCN(C)C)CC3=CC=CC=C3)C.Cl
Structure:
CAS RN: 112250-61-0
CAS Name: N-methyl-3-[[3-[methyl-[2-[methyl-[(2,5,9-trimethyl-7-oxo-3-furo[3,2-g][1]benzopyranyl)methyl]amino]ethyl]amino]-3-oxopropyl]disulfanyl]-N-[2-[methyl-[(2,5,9-trimethyl-7-oxo-3-furo[3,2-g][1]benzopyranyl)methyl]amino]ethyl]propanamide
OPENEYE Name: N-methyl-3-[[3-[methyl-[2-[methyl-[(2,5,9-trimethyl-7-oxo-furo[3,2-g]chromen-3-yl)methyl]amino]ethyl]amino]-3-oxo-propyl]disulfanyl]-N-[2-[methyl-[(2,5,9-trimethyl-7-oxo-furo[3,2-g]chromen-3-yl)methyl]amino]ethyl]propanamide
IUPAC Name: N-methyl-3-[[3-[methyl-[2-[methyl-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methyl]amino]ethyl]amino]-3-oxopropyl]disulfanyl]-N-[2-[methyl-[(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)methyl]amino]ethyl]propanamide
SYSTEMATIC NAME: N-methyl-3-[[3-[methyl-[2-[methyl-[(2,5,9-trimethyl-7-oxidanylidene-furo[3,2-g]chromen-3-yl)methyl]amino]ethyl]amino]-3-oxidanylidene-propyl]disulfanyl]-N-[2-[methyl-[(2,5,9-trimethyl-7-oxidanylidene-furo[3,2-g]chromen-3-yl)methyl]amino]ethyl]propanamide
MOLECULAR FORMULA: C44H54N4O8S2
MOLECULAR WEIGHT: 831.05156
SMILES: CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CN(C)CCN(C)C(=O)CCSSCCC(=O)N(C)CCN(C)CC4=C(OC5=C4C=C6C(=CC(=O)OC6=C5C)C)C)C
Structure:
CAS RN: 112241-19-7
CAS Name: 4-[1-(2-pyridinyldisulfanyl)ethyl]benzoic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) 4-[1-(2-pyridyldisulfanyl)ethyl]benzoate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
MOLECULAR FORMULA: C18H16N2O4S2
MOLECULAR WEIGHT: 388.46064
SMILES: CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3
Structure:
CAS RN: 112228-65-6
CAS Name: 2-(2,3-dimethyl-6-indolo[3,2-b]quinoxalinyl)-N,N-dimethylethanamine
OPENEYE Name: 2-(2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)-N,N-dimethyl-ethanamine
IUPAC Name: 2-(2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)-N,N-dimethylethanamine
SYSTEMATIC NAME: 2-(2,3-dimethylindolo[3,2-b]quinoxalin-6-yl)-N,N-dimethyl-ethanamine
MOLECULAR FORMULA: C20H22N4
MOLECULAR WEIGHT: 318.41548
SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C4=CC=CC=C4N3CCN(C)C
Structure:
CAS RN: 112208-00-1
CAS Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-bis(1-oxohexadecoxy)propylthio]-1-oxo-2-(1-oxohexadecylamino)propyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]hexanoic
OPENEYE Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SYSTEMATIC NAME: (2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
MOLECULAR FORMULA: C81H156N10O13S
MOLECULAR WEIGHT: 1510.22954
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
Structure:
CAS RN: 112182-50-0
CAS Name: 6-chloro-2-phenyl-1H-quinolin-4-one
OPENEYE Name: 6-chloro-2-phenyl-1H-quinolin-4-one
IUPAC Name: 6-chloro-2-phenyl-1H-quinolin-4-one
SYSTEMATIC NAME: 6-chloranyl-2-phenyl-1H-quinolin-4-one
MOLECULAR FORMULA: C15H10ClNO
MOLECULAR WEIGHT: 255.699
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)C=CC(=C3)Cl
Structure:
CAS RN: 112127-66-9
CAS Name: 4-methyl-3-[4-(4-oxo-1-pyridinyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
OPENEYE Name: 4-methyl-3-[4-(4-oxo-1-pyridyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
IUPAC Name: 4-methyl-3-[4-(4-oxopyridin-1-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SYSTEMATIC NAME: 4-methyl-3-[4-(4-oxidanylidenepyridin-1-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
MOLECULAR FORMULA: C16H15N3O2
MOLECULAR WEIGHT: 281.3092
SMILES: CC1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CC(=O)C=C3
Structure:
CAS RN: 112076-60-5
CAS Name: 7-[4-aminobutyl(ethyl)amino]naphthalene-1,2-dicarbohydrazide
OPENEYE Name: 7-[4-aminobutyl(ethyl)amino]naphthalene-1,2-dicarbohydrazide
IUPAC Name: 7-[4-aminobutyl(ethyl)amino]naphthalene-1,2-dicarbohydrazide
SYSTEMATIC NAME: 7-[4-azanylbutyl(ethyl)amino]naphthalene-1,2-dicarbohydrazide
MOLECULAR FORMULA: C18H26N6O2
MOLECULAR WEIGHT: 358.43804
SMILES: CCN(CCCCN)C1=CC2=C(C=C1)C=CC(=C2C(=O)NN)C(=O)NN
Structure:
CAS RN: 112076-76-3
CAS Name: 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
OPENEYE Name: 4,7-bis(3-chloro-2-sulfo-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
IUPAC Name: 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
SYSTEMATIC NAME: 4,7-bis(3-chloranyl-2-sulfo-phenyl)-1,10-phenanthroline-2,9-dicarboxylic acid
MOLECULAR FORMULA: C26H14Cl2N2O10S2
MOLECULAR WEIGHT: 649.43276
SMILES: C1=CC(=C(C(=C1)Cl)S(=O)(=O)O)C2=CC(=NC3=C2C=CC4=C3N=C(C=C4C5=C(C(=CC=C5)Cl)S(=O)(=O)O)C(=O)O)C(=O)O
Structure:
CAS RN: 112028-42-9
CAS Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-[[2-[[4-[2-[4-(2,5-dioxo-1-pyrrolyl)-1,4-dioxobutoxy]ethoxy]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]phenyl]propyl]-(2-hydroxyethyl)amino]acetic acid
OPENEYE Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-4-oxo-butanoyl]oxyethoxy]-4-oxo-butanoyl]amino]acetyl]amino]phenyl]propyl]-(2-hydroxyethyl)amino]acetic acid
IUPAC Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-[[2-[[4-[2-[4-(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]amino]acetyl]amino]phenyl]propyl]-(2-hydroxyethyl)amino]acetic acid
SYSTEMATIC NAME: 2-[[(2S)-2-[bis(2-hydroxy-2-oxoethyl)amino]-3-[4-[2-[[4-[2-[4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-4-oxidanylidene-butanoyl]oxyethoxy]-4-oxidanylidene-butanoyl]amino]ethanoylamino]phenyl]propyl]-(2-hydroxyethyl)amino]ethanoic acid
MOLECULAR FORMULA: C33H41N5O16
MOLECULAR WEIGHT: 763.70254
SMILES: C1=CC(=CC=C1C[C@@H](CN(CCO)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CNC(=O)CCC(=O)OCCOC(=O)CCC(=O)N2C(=O)C=CC2=O
Structure:
CAS RN: 111984-13-5
CAS Name: (8S,9R,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9R,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9R,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9R,10S,11S,13S,14S,17S)-11-fluoranyl-13-methyl-17-oxidanyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C18H27FO2
MOLECULAR WEIGHT: 294.404183
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@H]3CCC(=O)C4)F
Structure:
CAS RN: 111984-12-4
CAS Name: (8S,9S,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9S,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9S,10S,11S,13S,14S,17S)-11-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9S,10S,11S,13S,14S,17S)-11-fluoranyl-10,13-dimethyl-17-oxidanyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C19H29FO2
MOLECULAR WEIGHT: 308.430763
SMILES: C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)F
Structure:
CAS RN: 111974-80-2
CAS Name: 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]-3-methylbutyl]benzamide
OPENEYE Name: 4-[3-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]-3-methyl-butyl]benzamide
IUPAC Name: 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]-3-methylbutyl]benzamide
SYSTEMATIC NAME: 4-[3-methyl-3-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]butyl]benzamide
MOLECULAR FORMULA: C20H26N2O2
MOLECULAR WEIGHT: 326.43264
SMILES: CC(C)(CCC1=CC=C(C=C1)C(=O)N)NC[C@@H](C2=CC=CC=C2)O
Structure:
CAS RN: 111959-98-9
CAS Name: N-(9H-fluoren-2-yl)-N,2-dihydroxyacetamide
OPENEYE Name: N-(9H-fluoren-2-yl)-N,2-dihydroxy-acetamide
IUPAC Name: N-(9H-fluoren-2-yl)-N,2-dihydroxyacetamide
SYSTEMATIC NAME: N-(9H-fluoren-2-yl)-N,2-bis(oxidanyl)ethanamide
MOLECULAR FORMULA: C15H13NO3
MOLECULAR WEIGHT: 255.26862
SMILES: C1C2=CC=CC=C2C3=C1C=C(C=C3)N(C(=O)CO)O
Structure:
CAS RN: 111876-20-1
CAS Name: (3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
OPENEYE Name: (3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
IUPAC Name: (3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
SYSTEMATIC NAME: (3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
MOLECULAR FORMULA: C20H18O2
MOLECULAR WEIGHT: 290.35572
SMILES: CCC1=C2C=CC3=C(C2=CC4=CC=CC=C41)C=C[C@@H]([C@H]3O)O
Structure:
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