CAS RN: 39729-17-4
CAS Name: (1,1-difluoro-2-phenylethyl)benzene
OPENEYE Name: (1,1-difluoro-2-phenyl-ethyl)benzene
IUPAC Name: (1,1-difluoro-2-phenylethyl)benzene
SYSTEMATIC NAME: [1,1-bis(fluoranyl)-2-phenyl-ethyl]benzene
MOLECULAR FORMULA: C14H12F2
MOLECULAR WEIGHT: 218.241886
SMILES: C1=CC=C(C=C1)CC(C2=CC=CC=C2)(F)F
Structure:
CAS RN: 345-02-8
CAS Name: [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)-1-pyrimidinyl]-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate
OPENEYE Name: [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name: [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)-5-(trifluoromethyl)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
MOLECULAR FORMULA: C10H12F3N2O8P
MOLECULAR WEIGHT: 376.179851
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)COP(=O)(O)O)O
Structure:
CAS RN: 38568-21-7
CAS Name: 1-chloro-1,2-difluoroethane
OPENEYE Name: 1-chloro-1,2-difluoro-ethane
IUPAC Name: 1-chloro-1,2-difluoroethane
SYSTEMATIC NAME: 1-chloranyl-1,2-bis(fluoranyl)ethane
MOLECULAR FORMULA: C2H3ClF2
MOLECULAR WEIGHT: 100.495026
SMILES: C(C(F)Cl)F
Structure:
CAS RN: 328-90-5
CAS Name: 2-hydroxy-4-(trifluoromethyl)benzoic acid
OPENEYE Name: 2-hydroxy-4-(trifluoromethyl)benzoic acid
IUPAC Name: 2-hydroxy-4-(trifluoromethyl)benzoic acid
SYSTEMATIC NAME: 2-oxidanyl-4-(trifluoromethyl)benzoic acid
MOLECULAR FORMULA: C8H5F3O3
MOLECULAR WEIGHT: 206.11871
SMILES: C1=CC(=C(C=C1C(F)(F)F)O)C(=O)O
Structure:
CAS RN: 23585-00-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H8N2
MOLECULAR WEIGHT: 204.22672
SMILES: C1=CC2=C3C(=C1)C4=NC=CN=C4C3=CC=C2
Structure:
CAS RN: 191-27-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H10N2
MOLECULAR WEIGHT: 278.3068
SMILES: C1=CC2=C3C(=C1)N=C4C=CC5=C6C4=C3C(=NC6=CC=C5)C=C2
Structure:
CAS RN: 149-63-3
CAS Name: 2-oxobutanedioate
OPENEYE Name: 2-oxobutanedioate
IUPAC Name: 2-oxobutanedioate
SYSTEMATIC NAME: 2-oxidanylidenebutanedioate
MOLECULAR FORMULA: C4H2O5-2
MOLECULAR WEIGHT: 130.05568
SMILES: C(C(=O)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 147-13-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H15ClCuN8
MOLECULAR WEIGHT: 610.5141
SMILES: C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=C(C(=CC=C7)Cl)C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2[N-]3.[Cu+2]
Structure:
CAS RN: 15975-60-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H15ClCuN8
MOLECULAR WEIGHT: 610.5141
SMILES: C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=C(C(=CC=C7)Cl)C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2[N-]3.[Cu+2]
Structure:
CAS RN: 134-01-0
CAS Name: 2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium-3,5,7-triol chloride
OPENEYE Name: 2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3,5,7-triol chloride
IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol chloride
SYSTEMATIC NAME: 2-(3-methoxy-4-oxidanyl-phenyl)chromenylium-3,5,7-triol chloride
MOLECULAR FORMULA: C16H13ClO6
MOLECULAR WEIGHT: 336.72382
SMILES: COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]
Structure:
CAS RN: 131-10-2
CAS Name: (13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
OPENEYE Name: (13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
IUPAC Name: (13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SYSTEMATIC NAME: (13aS)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
MOLECULAR FORMULA: C17H17N
MOLECULAR WEIGHT: 235.32358
SMILES: C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41
Structure:
CAS RN: 118-20-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H12CuN12O8
MOLECULAR WEIGHT: 756.05928
SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C([N-]6)N=C2[N-]3)[N+](=O)[O-])C8=C5C=CC(=C8)[N+](=O)[O-])C9=C4C=CC(=C9)[N+](=O)[O-].[Cu+2]
Structure:
CAS RN: 16049-09-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H12CuN12O8
MOLECULAR WEIGHT: 756.05928
SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C([N-]6)N=C2[N-]3)[N+](=O)[O-])C8=C5C=CC(=C8)[N+](=O)[O-])C9=C4C=CC(=C9)[N+](=O)[O-].[Cu+2]
Structure:
CAS RN: 70-01-9
CAS Name: 2-[1-[4-[4-[1-(diaminomethylidenehydrazinylidene)ethyl]-3-methylphenyl]-2-methylphenyl]ethylideneamino]guanidine; nitric acid
OPENEYE Name: 2-[1-[4-[4-(N-guanidino-C-methyl-carbonimidoyl)-3-methyl-phenyl]-2-methyl-phenyl]ethylideneamino]guanidine; nitric acid
IUPAC Name: 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-3-methylphenyl]-2-methylphenyl]ethylideneamino]guanidine; nitric acid
SYSTEMATIC NAME: 2-[1-[4-[4-[N-[bis(azanyl)methylideneamino]-C-methyl-carbonimidoyl]-3-methyl-phenyl]-2-methyl-phenyl]ethylideneamino]guanidine; nitric acid
MOLECULAR FORMULA: C20H28N10O6
MOLECULAR WEIGHT: 504.49972
SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)C(=NN=C(N)N)C)C)C(=NN=C(N)N)C.[N+](=O)(O)[O-].[N+](=O)(O)[O-]
Structure:
CAS RN: 59-35-8
CAS Name: 4,6-dimethyl-2-(5-nitro-2-furanyl)pyrimidine
OPENEYE Name: 4,6-dimethyl-2-(5-nitro-2-furyl)pyrimidine
IUPAC Name: 4,6-dimethyl-2-(5-nitrofuran-2-yl)pyrimidine
SYSTEMATIC NAME: 4,6-dimethyl-2-(5-nitrofuran-2-yl)pyrimidine
MOLECULAR FORMULA: C10H9N3O3
MOLECULAR WEIGHT: 219.19676
SMILES: CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C
Structure:
CAS RN: 5461-58-5
CAS Name: (2R)-1-phenyl-2-propanamine sulfate
OPENEYE Name: (2R)-1-phenylpropan-2-amine sulfate
IUPAC Name: (2R)-1-phenylpropan-2-amine sulfate
SYSTEMATIC NAME: (2R)-1-phenylpropan-2-amine sulfate
MOLECULAR FORMULA: C18H26N2O4S-2
MOLECULAR WEIGHT: 366.47504
SMILES: C[C@H](CC1=CC=CC=C1)N.C[C@H](CC1=CC=CC=C1)N.[O-]S(=O)(=O)[O-]
Structure:
CAS RN: 22263-51-0
CAS Name: 1-methyl-4-bicyclo[2.2.2]oct-2-enecarboxylic acid [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylbicyclo[2.2.2]oct-2-ene-4-carboxylate
IUPAC Name: [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylbicyclo[2.2.2]oct-2-ene-4-carboxylate
SYSTEMATIC NAME: [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-methylbicyclo[2.2.2]oct-2-ene-4-carboxylate
MOLECULAR FORMULA: C28H38O3
MOLECULAR WEIGHT: 422.59952
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CCC(CC4)(C=C5)C)CCC6=CC(=O)CC[C@H]36
Structure:
CAS RN: 190786-44-8
CAS Name: benzenesulfonic acid; 4-[4-[(S)-(4-chlorophenyl)-(2-pyridinyl)methoxy]-1-piperidinyl]butanoic acid
OPENEYE Name: benzenesulfonic acid; 4-[4-[(S)-(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid
IUPAC Name: benzenesulfonic acid; 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
SYSTEMATIC NAME: benzenesulfonic acid; 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-yl-methoxy]piperidin-1-yl]butanoic acid
MOLECULAR FORMULA: C27H31ClN2O6S
MOLECULAR WEIGHT: 547.06284
SMILES: C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O
Structure:
CAS RN: 176022-59-6
CAS Name: acetic acid; (2S)-2-[[butoxy(oxo)methyl]amino]-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]-1-oxoethyl]amino]propanoic acid methyl ester
OPENEYE Name: acetic acid; methyl (2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydroisoxazol-5-yl]acetyl]amino]propanoate
IUPAC Name: acetic acid; methyl (2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
SYSTEMATIC NAME: ethanoic acid; methyl (2S)-2-(butoxycarbonylamino)-3-[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanoylamino]propanoate
MOLECULAR FORMULA: C23H33N5O8
MOLECULAR WEIGHT: 507.53682
SMILES: CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC.CC(=O)O
Structure:
CAS RN: 93919-48-3
CAS Name: [[oxo-(2,4,6-trimethylphenyl)methyl]-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
OPENEYE Name: [phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
IUPAC Name: [phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SYSTEMATIC NAME: [phenyl-(2,4,6-trimethylphenyl)carbonyl-phosphoryl]-(2,4,6-trimethylphenyl)methanone
MOLECULAR FORMULA: C26H27O3P
MOLECULAR WEIGHT: 418.464541
SMILES: CC1=CC(=C(C(=C1)C)C(=O)P(=O)(C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3C)C)C)C
Structure:
CAS RN: 162881-26-7
CAS Name: [[oxo-(2,4,6-trimethylphenyl)methyl]-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
OPENEYE Name: [phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
IUPAC Name: [phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SYSTEMATIC NAME: [phenyl-(2,4,6-trimethylphenyl)carbonyl-phosphoryl]-(2,4,6-trimethylphenyl)methanone
MOLECULAR FORMULA: C26H27O3P
MOLECULAR WEIGHT: 418.464541
SMILES: CC1=CC(=C(C(=C1)C)C(=O)P(=O)(C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3C)C)C)C
Structure:
CAS RN: 161832-65-1
CAS Name: 1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
OPENEYE Name: 1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
IUPAC Name: 1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SYSTEMATIC NAME: 1-[(8R)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
MOLECULAR FORMULA: C19H19N3O3
MOLECULAR WEIGHT: 337.37246
SMILES: C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3
Structure:
CAS RN: 1916-63-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H36ClNO4
MOLECULAR WEIGHT: 450.01064
SMILES: CCC[C@](C)([C@H]1CC23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl
Structure:
CAS RN: 1887-69-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H16O2
MOLECULAR WEIGHT: 336.38264
SMILES: C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C2C6=C(C=C5C=C4)[C@H]([C@@H](C=C6)O)O
Structure:
CAS RN: 152007-82-4
CAS Name: tripotassium 2-[2-[carboxylatomethyl-[2-(carboxylatomethylamino)ethyl]amino]ethylamino]acetate
OPENEYE Name: tripotassium 2-[2-[carboxylatomethyl-[2-(carboxylatomethylamino)ethyl]amino]ethylamino]acetate
IUPAC Name: tripotassium 2-[2-[carboxylatomethyl-[2-(carboxylatomethylamino)ethyl]amino]ethylamino]acetate
SYSTEMATIC NAME: tripotassium 2-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-[(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethylamino]ethanoate
MOLECULAR FORMULA: C10H16K3N3O6
MOLECULAR WEIGHT: 391.54544
SMILES: C(CN(CCNCC(=O)[O-])CC(=O)[O-])NCC(=O)[O-].[K+].[K+].[K+]
Structure:
CAS RN: 18075-40-6
CAS Name: 3-fluorobenzo[a]pyrene
OPENEYE Name: 3-fluorobenzo[a]pyrene
IUPAC Name: 3-fluorobenzo[a]pyrene
SYSTEMATIC NAME: 3-fluoranylbenzo[a]pyrene
MOLECULAR FORMULA: C20H11F
MOLECULAR WEIGHT: 270.299743
SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)F
Structure:
CAS RN: 18002-28-3
CAS Name: 1-[2-(diphenylmethyl)oxyethyl]-4-(3-phenylpropyl)-1,4-diazepane
OPENEYE Name: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)-1,4-diazepane
IUPAC Name: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)-1,4-diazepane
SYSTEMATIC NAME: 1-[2-(diphenylmethyl)oxyethyl]-4-(3-phenylpropyl)-1,4-diazepane
MOLECULAR FORMULA: C29H36N2O
MOLECULAR WEIGHT: 428.60894
SMILES: C1CN(CCN(C1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CCCC4=CC=CC=C4
Structure:
CAS RN: 149838-23-3
CAS Name: (2R,3S)-3-[(2-nitro-1-imidazolyl)methoxy]butane-1,2,4-triol
OPENEYE Name: (2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
IUPAC Name: (2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
SYSTEMATIC NAME: (2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
MOLECULAR FORMULA: C8H13N3O6
MOLECULAR WEIGHT: 247.20532
SMILES: C1=CN(C(=N1)[N+](=O)[O-])CO[C@@H](CO)[C@@H](CO)O
Structure:
CAS RN: 149635-27-8
CAS Name: 2-[(3-amino-6-benzo[a]pyrenyl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one
OPENEYE Name: 2-[(3-aminobenzo[a]pyren-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one
IUPAC Name: 2-[(3-aminobenzo[a]pyren-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
SYSTEMATIC NAME: 2-[(3-azanylbenzo[a]pyren-6-yl)amino]-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3H-purin-6-one
MOLECULAR FORMULA: C30H24N6O4
MOLECULAR WEIGHT: 532.54936
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)NC4=C5C=CC6=C(C=CC7=C6C5=C(C=C7)C8=CC=CC=C84)N)CO)O
Structure:
CAS RN: 149633-99-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H31NO9
MOLECULAR WEIGHT: 549.56844
SMILES: CCC(C)C1C(=O)OC2N1C3=C(C4=C(C=C(C=C24)C)O)C(=O)C5=C(C3=O)C(=CC=C5)OC6CC(C(C(O6)C)O)O
Structure:
CAS RN: 1784-70-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C50H86O21
MOLECULAR WEIGHT: 1023.20524
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H](C2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O
Structure:
CAS RN: 148244-82-0
CAS Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
OPENEYE Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
IUPAC Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SYSTEMATIC NAME: (2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
MOLECULAR FORMULA: C26H38O12
MOLECULAR WEIGHT: 542.57272
SMILES: COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
Structure:
CAS RN: 17701-26-7
CAS Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
OPENEYE Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
IUPAC Name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SYSTEMATIC NAME: (2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
MOLECULAR FORMULA: C26H38O12
MOLECULAR WEIGHT: 542.57272
SMILES: COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
Structure:
CAS RN: 147214-63-9
CAS Name: (2S)-2-[[[(5R,8S)-8-[[[(2S,3R)-1-[(2S)-2-amino-3-hydroxy-1-oxopropyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-5-yl]-oxomethyl]amino]propanoic acid
OPENEYE Name: (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-amino-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
IUPAC Name: (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-amino-3-hydroxypropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
SYSTEMATIC NAME: (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-azanyl-3-oxidanyl-propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]-13-methyl-14,16-bis(oxidanyl)-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-5-yl]carbonylamino]propanoic a
MOLECULAR FORMULA: C26H35N5O12S
MOLECULAR WEIGHT: 641.6474
SMILES: CC1=C(C=C(C2=C1C(=O)OC[C@@H](C(=O)N[C@@H](CSC2)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H](CO)N)O)O)O
Structure:
CAS RN: 147159-51-1
CAS Name: (4R,7S,13S,16R)-7-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamid
OPENEYE Name: (4R,7S,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
IUPAC Name: (4R,7S,13S,16R)-7-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
SYSTEMATIC NAME: (4R,7S,13S,16R)-7-(4-azanylbutyl)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-16-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazac
MOLECULAR FORMULA: C45H58N10O9S2
MOLECULAR WEIGHT: 947.13362
SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)O
Structure:
CAS RN: 175136-57-9
CAS Name: bis[[(2S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2,5-dihydrofuran-2-yl]methyl] hydrogen phosphate
OPENEYE Name: bis[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] hydrogen phosphate
IUPAC Name: bis[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] hydrogen phosphate
SYSTEMATIC NAME: bis[[(2S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-2,5-dihydrofuran-2-yl]methyl] hydrogen phosphate
MOLECULAR FORMULA: C20H23N4O10P
MOLECULAR WEIGHT: 510.391181
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
Structure:
CAS RN: 144481-98-1
CAS Name: 3-[4-[(2S)-2-hydroxy-3-[2-[[4-morpholinyl(oxo)methyl]amino]ethylamino]propoxy]phenyl]propanoic acid [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester hydrochloride
OPENEYE Name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate hydrochloride
IUPAC Name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate hydrochloride
SYSTEMATIC NAME: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-3-[2-(morpholin-4-ylcarbonylamino)ethylamino]-2-oxidanyl-propoxy]phenyl]propanoate hydrochloride
MOLECULAR FORMULA: C25H40ClN3O8
MOLECULAR WEIGHT: 546.0534
SMILES: CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C.Cl
Structure:
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