CAS RN: 131619-07-3
CAS Name: 5-[3-[[2-[acetyloxymethoxy(oxo)methyl]-4-oxo-1-benzopyran-5-yl]oxy]-2-hydroxypropoxy]-4-oxo-1-benzopyran-2-carboxylic acid acetyloxymethyl ester
OPENEYE Name: acetoxymethyl 5-[3-[2-(acetoxymethoxycarbonyl)-4-oxo-chromen-5-yl]oxy-2-hydroxy-propoxy]-4-oxo-chromene-2-carboxylate
IUPAC Name: acetyloxymethyl 5-[3-[2-(acetyloxymethoxycarbonyl)-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SYSTEMATIC NAME: acetyloxymethyl 5-[3-[2-(acetyloxymethoxycarbonyl)-4-oxidanylidene-chromen-5-yl]oxy-2-oxidanyl-propoxy]-4-oxidanylidene-chromene-2-carboxylate
MOLECULAR FORMULA: C29H24O15
MOLECULAR WEIGHT: 612.49186
SMILES: CC(=O)OCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCOC(=O)C)O
Structure:
CAS RN: 131614-86-3
CAS Name: (3R,4S,5S,6R)-2-[[(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methoxy-3-oxidanyl-oxan-4-yl]oxy-oxane-3,4,5-triol
MOLECULAR FORMULA: C19H34O16
MOLECULAR WEIGHT: 518.46366
SMILES: COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
Structure:
CAS RN: 131602-24-9
CAS Name: 1-[3-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4-methyl-2-thiophenyl]-3-phenyl-1-propanone
OPENEYE Name: 1-[3-[2-hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl]-3-phenyl-propan-1-one
IUPAC Name: 1-[3-[2-hydroxy-3-(2-methylpropylamino)propoxy]-4-methylthiophen-2-yl]-3-phenylpropan-1-one
SYSTEMATIC NAME: 1-[4-methyl-3-[3-(2-methylpropylamino)-2-oxidanyl-propoxy]thiophen-2-yl]-3-phenyl-propan-1-one
MOLECULAR FORMULA: C21H29NO3S
MOLECULAR WEIGHT: 375.52486
SMILES: CC1=CSC(=C1OCC(CNCC(C)C)O)C(=O)CCC2=CC=CC=C2
Structure:
CAS RN: 131556-11-1
CAS Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
OPENEYE Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
IUPAC Name: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
SYSTEMATIC NAME: 8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
MOLECULAR FORMULA: C15H21N
MOLECULAR WEIGHT: 215.33394
SMILES: C1CCC2(C(C1)CCCN2)C3=CC=CC=C3
Structure:
CAS RN: 131540-59-5
CAS Name: 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1-piperazinyl]butyl]-2,5,5-trimethyl-4-thiazolidinone
OPENEYE Name: 3-[4-[4-(6-fluorobenzothiophen-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-thiazolidin-4-one
IUPAC Name: 3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
SYSTEMATIC NAME: 3-[4-[4-(6-fluoranyl-1-benzothiophen-3-yl)piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one
MOLECULAR FORMULA: C22H30FN3OS2
MOLECULAR WEIGHT: 435.621503
SMILES: CC1N(C(=O)C(S1)(C)C)CCCCN2CCN(CC2)C3=CSC4=C3C=CC(=C4)F
Structure:
CAS RN: 131528-41-1
CAS Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[1-oxo-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]acetyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[2-[(3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethanoyl]-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C32H52O10
MOLECULAR WEIGHT: 596.74928
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(CCC(C4)C(=O)CC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C
Structure:
CAS RN: 131505-02-7
CAS Name: N-(2-bromoethyl)-3-(2-nitro-1-imidazolyl)-1-propanamine hydrobromide
OPENEYE Name: N-(2-bromoethyl)-3-(2-nitroimidazol-1-yl)propan-1-amine hydrobromide
IUPAC Name: N-(2-bromoethyl)-3-(2-nitroimidazol-1-yl)propan-1-amine hydrobromide
SYSTEMATIC NAME: N-(2-bromoethyl)-3-(2-nitroimidazol-1-yl)propan-1-amine hydrobromide
MOLECULAR FORMULA: C8H14Br2N4O2
MOLECULAR WEIGHT: 358.03036
SMILES: C1=CN(C(=N1)[N+](=O)[O-])CCCNCCBr.Br
Structure:
CAS RN: 131502-54-0
CAS Name: heptanoic acid [(2R)-2-(1-oxoheptylamino)-3-phosphonooxypropyl] ester
OPENEYE Name: [(2R)-2-(heptanoylamino)-3-phosphonooxy-propyl] heptanoate
IUPAC Name: [(2R)-2-(heptanoylamino)-3-phosphonooxypropyl] heptanoate
SYSTEMATIC NAME: [(2R)-2-(heptanoylamino)-3-phosphonooxy-propyl] heptanoate
MOLECULAR FORMULA: C17H34NO7P
MOLECULAR WEIGHT: 395.428121
SMILES: CCCCCCC(=O)N[C@H](COC(=O)CCCCCC)COP(=O)(O)O
Structure:
CAS RN: 131490-35-2
CAS Name: (2S)-2-amino-3-[6-(difluoromethyl)-1H-indol-3-yl]propanoic acid
OPENEYE Name: (2S)-2-amino-3-[6-(difluoromethyl)-1H-indol-3-yl]propanoic acid
IUPAC Name: (2S)-2-amino-3-[6-(difluoromethyl)-1H-indol-3-yl]propanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-[6-[bis(fluoranyl)methyl]-1H-indol-3-yl]propanoic acid
MOLECULAR FORMULA: C12H12F2N2O2
MOLECULAR WEIGHT: 254.232686
SMILES: C1=CC2=C(C=C1C(F)F)NC=C2C[C@@H](C(=O)O)N
Structure:
CAS RN: 131483-46-0
CAS Name: [2-[5-(3-$l^{1}-oxidanyl-4,4-dimethyl-2-octyl-2-oxazolidinyl)-1-oxopentoxy]-3-(1-oxotetradecoxy)propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [2-[5-(3-$l^{1}-oxidanyl-4,4-dimethyl-2-octyl-oxazolidin-2-yl)pentanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [2-[5-(3-$l^{1}-oxidanyl-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)pentanoyloxy]-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [2-[5-(3-$l^{1}-oxidanyl-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)pentanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C40H78N2O10P
MOLECULAR WEIGHT: 778.028481
SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC1(N(C(CO1)(C)C)[O])CCCCCCCC
Structure:
CAS RN: 131483-41-5
CAS Name: (2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]-1-(2-naphthalenyl)-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-(2-naphthyl)pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-1-naphthalen-2-ylpyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]-1-naphthalen-2-yl-pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C21H23N5O2
MOLECULAR WEIGHT: 377.43962
SMILES: C1C[C@H](N(C1)C2=CC3=CC=CC=C3C=C2)C(=O)NC(=O)[C@H](CC4=CN=CN4)N
Structure:
CAS RN: 131479-19-1
CAS Name: 2,3,6-trimethyl-5-hepten-1-ol
OPENEYE Name: 2,3,6-trimethylhept-5-en-1-ol
IUPAC Name: 2,3,6-trimethylhept-5-en-1-ol
SYSTEMATIC NAME: 2,3,6-trimethylhept-5-en-1-ol
MOLECULAR FORMULA: C10H20O
MOLECULAR WEIGHT: 156.2652
SMILES: CC(CC=C(C)C)C(C)CO
Structure:
CAS RN: 131476-72-7
CAS Name: (2S)-1-[(2R)-3-hydroxy-1-oxo-2-(1-oxooctadecylamino)propyl]-2-pyrrolidinecarboxylic acid ethyl ester
OPENEYE Name: ethyl (2S)-1-[(2R)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylate
IUPAC Name: ethyl (2S)-1-[(2R)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylate
SYSTEMATIC NAME: ethyl (2S)-1-[(2R)-2-(octadecanoylamino)-3-oxidanyl-propanoyl]pyrrolidine-2-carboxylate
MOLECULAR FORMULA: C28H52N2O5
MOLECULAR WEIGHT: 496.72288
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)OCC
Structure:
CAS RN: 131467-86-2
CAS Name: 7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
OPENEYE Name: 7-hydrazino-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
IUPAC Name: 7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
SYSTEMATIC NAME: 7-diazanyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
MOLECULAR FORMULA: C8H11N5O3S
MOLECULAR WEIGHT: 257.26964
SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NN
Structure:
CAS RN: 131443-34-0
CAS Name: 9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
OPENEYE Name: 9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC Name: 9-acetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SYSTEMATIC NAME: 7-[[4,10-dimethyl-5-oxidanyl-2-(2-oxidanylpropyl)-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
MOLECULAR FORMULA: C34H41NO13
MOLECULAR WEIGHT: 671.68824
SMILES: CC1C2C(CC(O1)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)C)O)NC(C(OC(O2)CC(C)O)C)O
Structure:
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