CAS RN: 104463-50-5
CAS Name: 2-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
OPENEYE Name: 2-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
IUPAC Name: 2-butyl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
SYSTEMATIC NAME: 2-butyl-2-methyl-1-oxidanidyl-3,4-dihydropyrrol-1-ium
MOLECULAR FORMULA: C9H17NO
MOLECULAR WEIGHT: 155.23738
SMILES: CCCCC1(CCC=[N+]1[O-])C
Structure:
CAS RN: 104450-14-8
CAS Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(pentoxymethyl)phenyl]ethanone
OPENEYE Name: 1-[4-[2-hydroxy-3-(isopropylamino)propoxy]-3-(pentoxymethyl)phenyl]ethanone
IUPAC Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(pentoxymethyl)phenyl]ethanone
SYSTEMATIC NAME: 1-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-3-(pentoxymethyl)phenyl]ethanone
MOLECULAR FORMULA: C20H33NO4
MOLECULAR WEIGHT: 351.48032
SMILES: CCCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
Structure:
CAS RN: 104449-98-1
CAS Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
OPENEYE Name: 1-[4-[2-hydroxy-3-(isopropylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
IUPAC Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
SYSTEMATIC NAME: 1-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
MOLECULAR FORMULA: C18H29NO4
MOLECULAR WEIGHT: 323.42716
SMILES: CCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)C)O
Structure:
CAS RN: 104431-74-5
CAS Name: 2-[[3-(2,6-dimethyl-4-pyridinyl)-4-fluoroanilino]methylidene]propanedioic acid diethyl ester
OPENEYE Name: diethyl 2-[[3-(2,6-dimethyl-4-pyridyl)-4-fluoro-anilino]methylene]propanedioate
IUPAC Name: diethyl 2-[[3-(2,6-dimethylpyridin-4-yl)-4-fluoroanilino]methylidene]propanedioate
SYSTEMATIC NAME: diethyl 2-[[[3-(2,6-dimethylpyridin-4-yl)-4-fluoranyl-phenyl]amino]methylidene]propanedioate
MOLECULAR FORMULA: C21H23FN2O4
MOLECULAR WEIGHT: 386.416723
SMILES: CCOC(=O)C(=CNC1=CC(=C(C=C1)F)C2=CC(=NC(=C2)C)C)C(=O)OCC
Structure:
CAS RN: 104426-56-4
CAS Name: 15-(4-iodanylphenyl)-3,3-dimethylpentadecanoic acid
OPENEYE Name: 15-(4-iodanylphenyl)-3,3-dimethyl-pentadecanoic acid
IUPAC Name: 15-(4-iodanylphenyl)-3,3-dimethylpentadecanoic acid
SYSTEMATIC NAME: 15-(4-iodanylphenyl)-3,3-dimethyl-pentadecanoic acid
MOLECULAR FORMULA: C23H37IO2
MOLECULAR WEIGHT: 468.444278
SMILES: CC(C)(CCCCCCCCCCCCC1=CC=C(C=C1)[123I])CC(=O)O
Structure:
CAS RN: 104425-42-5
CAS Name: 2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]acetic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoate
MOLECULAR FORMULA: C23H19ClN2O6
MOLECULAR WEIGHT: 454.85976
SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)ON4C(=O)CCC4=O
Structure:
CAS RN: 104414-30-4
CAS Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
OPENEYE Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
IUPAC Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
SYSTEMATIC NAME: 5-oxidanyl-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxidanylidene-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
MOLECULAR FORMULA: C28H34N2O7
MOLECULAR WEIGHT: 510.57876
SMILES: C[C@@H]1CCC2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O
Structure:
CAS RN: 108266-12-2
CAS Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
OPENEYE Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
IUPAC Name: 5-hydroxy-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
SYSTEMATIC NAME: 5-oxidanyl-2-[[(3R,4R,7R,9R,10S)-3,7,9-trimethyl-10-[(2S)-1-oxidanylidene-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
MOLECULAR FORMULA: C28H34N2O7
MOLECULAR WEIGHT: 510.57876
SMILES: C[C@@H]1CCC2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O
Structure:
CAS RN: 104408-38-0
CAS Name: (2R)-N'-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
OPENEYE Name: (2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide
IUPAC Name: (2R)-N'-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SYSTEMATIC NAME: (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-2-(2-methylpropyl)-N'-oxidanyl-butanediamide
MOLECULAR FORMULA: C19H29N3O5
MOLECULAR WEIGHT: 379.45066
SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)NC
Structure:
CAS RN: 83729-01-5
CAS Name: (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-furanyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester
OPENEYE Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
IUPAC Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SYSTEMATIC NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
MOLECULAR FORMULA: C23H28O8
MOLECULAR WEIGHT: 432.46362
SMILES: CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC
Structure:
CAS RN: 104387-15-7
CAS Name: (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
OPENEYE Name: (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
IUPAC Name: (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
SYSTEMATIC NAME: (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
MOLECULAR FORMULA: C21H25NO4
MOLECULAR WEIGHT: 355.4275
SMILES: C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC
Structure:
CAS RN: 89283-46-5
CAS Name: (2R,3R,4S,5R)-2-(4-amino-1-pyrrolo[2,3-b]pyridinyl)-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-(4-azanylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C12H15N3O4
MOLECULAR WEIGHT: 265.2652
SMILES: C1=CN=C2C(=C1N)C=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Structure:
CAS RN: 104383-18-8
CAS Name: N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-piperidinyl]methyl]-1,3-benzothiazol-2-amine
OPENEYE Name: N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-piperidyl]methyl]-1,3-benzothiazol-2-amine
IUPAC Name: N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
SYSTEMATIC NAME: N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
MOLECULAR FORMULA: C22H25N3O2S
MOLECULAR WEIGHT: 395.5178
SMILES: C1CN(CCC1CNC2=NC3=CC=CC=C3S2)CC4COC5=CC=CC=C5O4
Structure:
CAS RN: 104380-10-1
CAS Name: 1,2,5-trichloro-3-methylsulfonylbenzene
OPENEYE Name: 1,2,5-trichloro-3-methylsulfonyl-benzene
IUPAC Name: 1,2,5-trichloro-3-methylsulfonylbenzene
SYSTEMATIC NAME: 1,2,5-tris(chloranyl)-3-methylsulfonyl-benzene
MOLECULAR FORMULA: C7H5Cl3O2S
MOLECULAR WEIGHT: 259.5374
SMILES: CS(=O)(=O)C1=CC(=CC(=C1Cl)Cl)Cl
Structure:
CAS RN: 104361-73-1
CAS Name: [4-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
OPENEYE Name: [4-(dimethylamino)-1-hydroxy-1-phosphono-butyl]phosphonic acid
IUPAC Name: [4-(dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SYSTEMATIC NAME: [4-(dimethylamino)-1-oxidanyl-1-phosphono-butyl]phosphonic acid
MOLECULAR FORMULA: C6H17NO7P2
MOLECULAR WEIGHT: 277.149202
SMILES: CN(C)CCCC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 104343-33-1
CAS Name: (2R,3R,4S,5S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-2-oxanyl]piperidine-3,4,5-triol
OPENEYE Name: (2R,3R,4S,5S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-2-yl]piperidine-3,4,5-triol
IUPAC Name: (2R,3R,4S,5S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]piperidine-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4S,5S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]piperidine-3,4,5-triol
MOLECULAR FORMULA: C13H25NO10
MOLECULAR WEIGHT: 355.3383
SMILES: CO[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2[C@@H]([C@H]([C@@H]([C@H](N2)CO)O)O)O
Structure:
CAS RN: 104332-69-6
CAS Name: 4-(2,5-dioxo-1-pyrrolyl)benzenediazonium
OPENEYE Name: 4-(2,5-dioxopyrrol-1-yl)benzenediazonium
IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)benzenediazonium
SYSTEMATIC NAME: 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]benzenediazonium
MOLECULAR FORMULA: C10H6N3O2+
MOLECULAR WEIGHT: 200.17354
SMILES: C1=CC(=CC=C1[N+]#N)N2C(=O)C=CC2=O
Structure:
CAS RN: 88905-59-3
CAS Name: 1-[[1-(4-azido-3-iodophenyl)-2-methylpropan-2-yl]amino]-3-(9H-carbazol-4-yloxy)-2-propanol
OPENEYE Name: 1-[[2-(4-azido-3-iodo-phenyl)-1,1-dimethyl-ethyl]amino]-3-(9H-carbazol-4-yloxy)propan-2-ol
IUPAC Name: 1-[[1-(4-azido-3-iodophenyl)-2-methylpropan-2-yl]amino]-3-(9H-carbazol-4-yloxy)propan-2-ol
SYSTEMATIC NAME: 1-[[1-(4-azido-3-iodanyl-phenyl)-2-methyl-propan-2-yl]amino]-3-(9H-carbazol-4-yloxy)propan-2-ol
MOLECULAR FORMULA: C25H26IN5O2
MOLECULAR WEIGHT: 555.41071
SMILES: CC(C)(CC1=CC(=C(C=C1)N=[N+]=[N-])I)NCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
Structure:
CAS RN: 104325-55-5
CAS Name: 2-[3-(2-quinolinylmethoxy)phenyl]acetic acid
OPENEYE Name: 2-[3-(2-quinolylmethoxy)phenyl]acetic acid
IUPAC Name: 2-[3-(quinolin-2-ylmethoxy)phenyl]acetic acid
SYSTEMATIC NAME: 2-[3-(quinolin-2-ylmethoxy)phenyl]ethanoic acid
MOLECULAR FORMULA: C18H15NO3
MOLECULAR WEIGHT: 293.3166
SMILES: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)CC(=O)O
Structure:
CAS RN: 104322-61-4
CAS Name: 9-oxido-9-azoniaspiro[4.4]non-8-ene
OPENEYE Name: 9-oxido-9-azoniaspiro[4.4]non-8-ene
IUPAC Name: 9-oxido-9-azoniaspiro[4.4]non-8-ene
SYSTEMATIC NAME: 9-oxidanidyl-9-azoniaspiro[4.4]non-8-ene
MOLECULAR FORMULA: C8H13NO
MOLECULAR WEIGHT: 139.19492
SMILES: C1CCC2(C1)CCC=[N+]2[O-]
Structure:
CAS RN: 104317-90-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H32N4O2S
MOLECULAR WEIGHT: 404.56938
SMILES: CCCN1C[C@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(CC)CC
Structure:
CAS RN: 104317-70-6
CAS Name: 7-(2-hydroxypropyl)-3-methyl-1-(5-oxohexyl)purine-2,6-dione
OPENEYE Name: 7-(2-hydroxypropyl)-3-methyl-1-(5-oxohexyl)purine-2,6-dione
IUPAC Name: 7-(2-hydroxypropyl)-3-methyl-1-(5-oxohexyl)purine-2,6-dione
SYSTEMATIC NAME: 3-methyl-1-(5-oxidanylidenehexyl)-7-(2-oxidanylpropyl)purine-2,6-dione
MOLECULAR FORMULA: C15H22N4O4
MOLECULAR WEIGHT: 322.35958
SMILES: CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C)O
Structure:
CAS RN: 104317-64-8
CAS Name: (2S)-5-(diaminomethylideneamino)-2-[[oxo-[5-(6-oxo-3H-purin-9-yl)pentoxy]methyl]amino]pentanoic acid
OPENEYE Name: (2S)-5-guanidino-2-[5-(6-oxo-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[5-(6-oxo-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
SYSTEMATIC NAME: (2S)-5-[bis(azanyl)methylideneamino]-2-[5-(6-oxidanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
MOLECULAR FORMULA: C17H26N8O5
MOLECULAR WEIGHT: 422.43894
SMILES: C1=NC(=O)C2=C(N1)N(C=N2)CCCCCOC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
Structure:
CAS RN: 104314-34-3
CAS Name: N-[3-(dimethylamino)propyl]-8-methoxy-4-benzo[e][1]benzothiolecarboxamide
OPENEYE Name: N-[3-(dimethylamino)propyl]-8-methoxy-benzo[e]benzothiophene-4-carboxamide
IUPAC Name: N-[3-(dimethylamino)propyl]-8-methoxybenzo[e][1]benzothiole-4-carboxamide
SYSTEMATIC NAME: N-[3-(dimethylamino)propyl]-8-methoxy-benzo[e][1]benzothiole-4-carboxamide
MOLECULAR FORMULA: C19H22N2O2S
MOLECULAR WEIGHT: 342.45518
SMILES: CN(C)CCCNC(=O)C1=C2C(=C3C=C(C=CC3=C1)OC)C=CS2
Structure:
CAS RN: 104305-95-5
CAS Name: 2-[[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-oxomethoxy]acetic acid
OPENEYE Name: 2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
IUPAC Name: 2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
SYSTEMATIC NAME: 2-[[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]carbonyloxy]ethanoic acid
MOLECULAR FORMULA: C18H18N2O8
MOLECULAR WEIGHT: 390.34412
SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
Structure:
CAS RN: 104305-93-3
CAS Name: 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid O3-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] ester O5-methyl ester
OPENEYE Name: O3-[2-(4-benzhydrylpiperazin-1-yl)ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
IUPAC Name: 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SYSTEMATIC NAME: O3-[2-[4-(diphenylmethyl)piperazin-1-yl]ethyl] O5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
MOLECULAR FORMULA: C35H36N4O6
MOLECULAR WEIGHT: 608.68354
SMILES: CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
Structure:
CAS RN: 104290-39-3
CAS Name: 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(2-nitro-1-imidazolyl)-2-propanol
OPENEYE Name: 1-(2-nitroimidazol-1-yl)-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]propan-2-ol
IUPAC Name: 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]-3-(2-nitroimidazol-1-yl)propan-2-ol
MOLECULAR FORMULA: C9H9F6N3O4
MOLECULAR WEIGHT: 337.175879
SMILES: C1=CN(C(=N1)[N+](=O)[O-])CC(COC(C(F)(F)F)C(F)(F)F)O
Structure:
CAS RN: 104286-02-4
CAS Name: carbonic acid ethyl [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: ethyl [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] carbonate
IUPAC Name: ethyl [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] carbonate
SYSTEMATIC NAME: [(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
MOLECULAR FORMULA: C24H32O7
MOLECULAR WEIGHT: 432.50668
SMILES: CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)CO
Structure:
CAS RN: 104285-82-7
CAS Name: 1-propyl-3,7-dihydropurine-2,6-dione
OPENEYE Name: 1-propyl-3,7-dihydropurine-2,6-dione
IUPAC Name: 1-propyl-3,7-dihydropurine-2,6-dione
SYSTEMATIC NAME: 1-propyl-3,7-dihydropurine-2,6-dione
MOLECULAR FORMULA: C8H10N4O2
MOLECULAR WEIGHT: 194.1906
SMILES: CCCN1C(=O)C2=C(NC1=O)N=CN2
Structure:
CAS RN: 104264-92-8
CAS Name: 2-amino-N-[(1S,2S,3S,5R)-3-[6-(dimethylamino)-9-purinyl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
OPENEYE Name: 2-amino-N-[(1S,2S,3S,5R)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
IUPAC Name: 2-amino-N-[(1S,2S,3S,5R)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
SYSTEMATIC NAME: 2-azanyl-N-[(1S,2S,3S,5R)-3-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-2-oxidanyl-cyclopentyl]-3-(4-methoxyphenyl)propanamide
MOLECULAR FORMULA: C23H31N7O4
MOLECULAR WEIGHT: 469.53674
SMILES: CN(C)C1=NC=NC2=C1N=CN2[C@H]3C[C@H]([C@@H]([C@@H]3O)NC(=O)C(CC4=CC=C(C=C4)OC)N)CO
Structure:
CAS RN: 104261-69-0
CAS Name: [1-hydroxy-1-phosphono-3-(3-pyridinyl)propyl]phosphonic acid
OPENEYE Name: [1-hydroxy-1-phosphono-3-(3-pyridyl)propyl]phosphonic acid
IUPAC Name: (1-hydroxy-1-phosphono-3-pyridin-3-ylpropyl)phosphonic acid
SYSTEMATIC NAME: (1-oxidanyl-1-phosphono-3-pyridin-3-yl-propyl)phosphonic acid
MOLECULAR FORMULA: C8H13NO7P2
MOLECULAR WEIGHT: 297.138842
SMILES: C1=CC(=CN=C1)CCC(O)(P(=O)(O)O)P(=O)(O)O
Structure:
CAS RN: 104233-81-0
CAS Name: [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid
OPENEYE Name: [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphono-butyl]phosphonic acid
IUPAC Name: [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid
SYSTEMATIC NAME: [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxidanyl-1-phosphono-butyl]phosphonic acid
MOLECULAR FORMULA: C14H23Cl2NO7P2
MOLECULAR WEIGHT: 450.188442
SMILES: C1=CC(=CC=C1CCCC(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl
Structure:
CAS RN: 104229-37-0
CAS Name: 7-[3-[4-(2-pyrimidinyl)-1-piperazinyl]propoxy]-1-benzopyran-2-one
OPENEYE Name: 7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
IUPAC Name: 7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
SYSTEMATIC NAME: 7-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]chromen-2-one
MOLECULAR FORMULA: C20H22N4O3
MOLECULAR WEIGHT: 366.41368
SMILES: C1CN(CCN1CCCOC2=CC3=C(C=C2)C=CC(=O)O3)C4=NC=CC=N4
Structure:
CAS RN: 104227-86-3
CAS Name: 2-[2-(2-amino-9-purinyl)ethyl]propane-1,3-diol
OPENEYE Name: 2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol
IUPAC Name: 2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-diol
SYSTEMATIC NAME: 2-[2-(2-azanylpurin-9-yl)ethyl]propane-1,3-diol
MOLECULAR FORMULA: C10H15N5O2
MOLECULAR WEIGHT: 237.2584
SMILES: C1=C2C(=NC(=N1)N)N(C=N2)CCC(CO)CO
Structure:
CAS RN: 104221-86-5
CAS Name: 1,1-dioxo-N-(phenylmethyl)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-3-thieno[3,4-d]isothiazolamine
OPENEYE Name: N-benzyl-1,1-dioxo-N-[3-[3-(1-piperidylmethyl)phenoxy]propyl]thieno[3,4-d]isothiazol-3-amine
IUPAC Name: N-benzyl-1,1-dioxo-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]thieno[3,4-d][1,2]thiazol-3-amine
SYSTEMATIC NAME: 1,1-bis(oxidanylidene)-N-(phenylmethyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]thieno[3,4-d][1,2]thiazol-3-amine
MOLECULAR FORMULA: C27H31N3O3S2
MOLECULAR WEIGHT: 509.68334
SMILES: C1CCN(CC1)CC2=CC(=CC=C2)OCCCN(CC3=CC=CC=C3)C4=NS(=O)(=O)C5=CSC=C54
Structure:
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