CAS RN: 96245-87-3
CAS Name: benzoic acid [(1S,2R,4R)-2-azido-4-hydroxy-6-oxocyclohexyl] ester
OPENEYE Name: [(1S,2R,4R)-2-azido-4-hydroxy-6-oxo-cyclohexyl] benzoate
IUPAC Name: [(1S,2R,4R)-2-azido-4-hydroxy-6-oxocyclohexyl] benzoate
SYSTEMATIC NAME: [(1S,2R,4R)-2-azido-4-oxidanyl-6-oxidanylidene-cyclohexyl] benzoate
MOLECULAR FORMULA: C13H13N3O4
MOLECULAR WEIGHT: 275.26002
SMILES: C1[C@H](CC(=O)[C@H]([C@@H]1N=[N+]=[N-])OC(=O)C2=CC=CC=C2)O
Structure:
CAS RN: 119832-19-8
CAS Name: N-[1-[[1-cyclohexyl-3-hydroxy-4-[(1-methyl-5-tetrazolyl)thio]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(4-morpholinyl)-2-(1-naphthalenylmethyl)-4-oxobutanamide
OPENEYE Name: N-[2-[[1-(cyclohexylmethyl)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-4-morpholino-2-(1-naphthylmethyl)-4-oxo-butanamide
IUPAC Name: N-[1-[[1-cyclohexyl-3-hydroxy-4-(1-methyltetrazol-5-yl)sulfanylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
SYSTEMATIC NAME: N-[1-[[1-cyclohexyl-4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-3-oxidanyl-butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxidanylidene-butanamide
MOLECULAR FORMULA: C37H49N9O5S
MOLECULAR WEIGHT: 731.90726
SMILES: CN1C(=NN=N1)SCC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6)O
Structure:
CAS RN: 95523-13-0
CAS Name: N-(2,3-dihydroxypropyl)-N-(2-hydroxyethyl)nitrous amide
OPENEYE Name: N-(2,3-dihydroxypropyl)-N-(2-hydroxyethyl)nitrous amide
IUPAC Name: N-(2,3-dihydroxypropyl)-N-(2-hydroxyethyl)nitrous amide
SYSTEMATIC NAME: N-[2,3-bis(oxidanyl)propyl]-N-(2-hydroxyethyl)nitrous amide
MOLECULAR FORMULA: C5H12N2O4
MOLECULAR WEIGHT: 164.15978
SMILES: C(CO)N(CC(CO)O)N=O
Structure:
CAS RN: 119820-56-3
CAS Name: (2S)-2-[[[4-[(2,3-dimethyl-4-oxo-6-quinazolinyl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[(2,3-dimethyl-4-oxo-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[(2,3-dimethyl-4-oxoquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[(2,3-dimethyl-4-oxidanylidene-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C26H26N4O6
MOLECULAR WEIGHT: 490.50784
SMILES: CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1C
Structure:
CAS RN: 119817-93-5
CAS Name: 3-(3-fluorophenyl)-1-propylpiperidine
OPENEYE Name: 3-(3-fluorophenyl)-1-propyl-piperidine
IUPAC Name: 3-(3-fluorophenyl)-1-propylpiperidine
SYSTEMATIC NAME: 3-(3-fluorophenyl)-1-propyl-piperidine
MOLECULAR FORMULA: C14H20FN
MOLECULAR WEIGHT: 221.313703
SMILES: CCCN1CCCC(C1)C2=CC(=CC=C2)F
Structure:
CAS RN: 119813-15-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C34H31N5O4
MOLECULAR WEIGHT: 573.64104
SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC6C[C@@]67C5=CC(=O)C8=C7C(=CN8)C
Structure:
CAS RN: 95330-31-7
CAS Name: (6R,6aS,8S)-3,8-dihydroxy-2,6-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
OPENEYE Name: (6R,6aS,8S)-3,8-dihydroxy-2,6-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
IUPAC Name: (6R,6aS,8S)-3,8-dihydroxy-2,6-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SYSTEMATIC NAME: (6R,6aS,8S)-2,6-dimethoxy-3,8-bis(oxidanyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
MOLECULAR FORMULA: C14H18N2O5
MOLECULAR WEIGHT: 294.30312
SMILES: CO[C@@H]1[C@@H]2C[C@@H](CN2C(=O)C3=CC(=C(C=C3N1)O)OC)O
Structure:
CAS RN: 119778-11-9
CAS Name: 3,5-diamino-N-[2-[[3-[2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylamino]ethylamino]-3-oxopropyl]-methylamino]ethyl]-6-chloro-2-pyrazinecarboxamide
OPENEYE Name: 3,5-diamino-N-[2-[[3-[2-[(3-bromo-5-tert-butyl-2-hydroxy-phenyl)methylamino]ethylamino]-3-oxo-propyl]-methyl-amino]ethyl]-6-chloro-pyrazine-2-carboxamide
IUPAC Name: 3,5-diamino-N-[2-[[3-[2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylamino]ethylamino]-3-oxopropyl]-methylamino]ethyl]-6-chloropyrazine-2-carboxamide
SYSTEMATIC NAME: 3,5-bis(azanyl)-N-[2-[[3-[2-[(3-bromanyl-5-tert-butyl-2-oxidanyl-phenyl)methylamino]ethylamino]-3-oxidanylidene-propyl]-methyl-amino]ethyl]-6-chloranyl-pyrazine-2-carboxamide
MOLECULAR FORMULA: C24H36BrClN8O3
MOLECULAR WEIGHT: 599.95144
SMILES: CC(C)(C)C1=CC(=C(C(=C1)Br)O)CNCCNC(=O)CCN(C)CCNC(=O)C2=C(N=C(C(=N2)Cl)N)N
Structure:
CAS RN: 95114-52-6
CAS Name: (7S,8S)-8-methyl-7H-benzo[a]pyrene-7,8-diol
OPENEYE Name: (7S,8S)-8-methyl-7H-benzo[a]pyrene-7,8-diol
IUPAC Name: (7S,8S)-8-methyl-7H-benzo[a]pyrene-7,8-diol
SYSTEMATIC NAME: (7S,8S)-8-methyl-7H-benzo[a]pyrene-7,8-diol
MOLECULAR FORMULA: C21H16O2
MOLECULAR WEIGHT: 300.35054
SMILES: C[C@@]1(C=CC2=C([C@@H]1O)C=C3C=CC4=C5C3=C2C=CC5=CC=C4)O
Structure:
CAS RN: 119771-41-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H16FNO2
MOLECULAR WEIGHT: 285.312843
SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)F)C(=C(C=C4)O)O
Structure:
CAS RN: 119770-55-7
CAS Name: (2S)-2-[[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)-2-methylpropyl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)-2-methyl-propyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)-2-methylpropyl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[3-(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)-2-methyl-propyl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C22H24N6O6
MOLECULAR WEIGHT: 468.46256
SMILES: CC(CC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC2=CN=C3C(=N2)C(=O)N=C(N3)N
Structure:
CAS RN: 119770-54-6
CAS Name: (2S)-2-[[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)propyl]phenyl]-oxomethyl]amino]pentanedioic acid
OPENEYE Name: (2S)-2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
IUPAC Name: (2S)-2-[[4-[3-(2-amino-4-oxo-1H-pteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
SYSTEMATIC NAME: (2S)-2-[[4-[3-(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)propyl]phenyl]carbonylamino]pentanedioic acid
MOLECULAR FORMULA: C21H22N6O6
MOLECULAR WEIGHT: 454.43598
SMILES: C1=CC(=CC=C1CCCC2=CN=C3C(=N2)C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Structure:
CAS RN: 119767-19-0
CAS Name: 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-naphthalenecarboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester
OPENEYE Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-(acetoxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate
IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxynaphthalene-2-carboxylate
SYSTEMATIC NAME: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 3-(acetyloxymethyl)-1-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-naphthalene-2-carboxylate
MOLECULAR FORMULA: C29H30O13
MOLECULAR WEIGHT: 586.5407
SMILES: CC(=O)OCC1=C(C(=C2C=C(C(=CC2=C1)OC)OC)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Structure:
CAS RN: 119766-98-2
CAS Name: 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol
OPENEYE Name: 5-[12-(3-hydroxy-5-methoxy-4-methyl-phenyl)dodecyl]-3-methoxy-2-methyl-phenol
IUPAC Name: 5-[12-(3-hydroxy-5-methoxy-4-methylphenyl)dodecyl]-3-methoxy-2-methylphenol
SYSTEMATIC NAME: 3-methoxy-5-[12-(3-methoxy-4-methyl-5-oxidanyl-phenyl)dodecyl]-2-methyl-phenol
MOLECULAR FORMULA: C28H42O4
MOLECULAR WEIGHT: 442.63068
SMILES: CC1=C(C=C(C=C1OC)CCCCCCCCCCCCC2=CC(=C(C(=C2)OC)C)O)O
Structure:
CAS RN: 119760-82-6
CAS Name: (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(10S,13R,17R)-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-
OPENEYE Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[[(10S,13R,17R)-17-[(1R)-3-hydroxy-1,5-dimethyl-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethy
IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(10S,13R,17R)-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,
SYSTEMATIC NAME: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[[(10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-4-oxidanyl-heptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-o
MOLECULAR FORMULA: C40H66O12
MOLECULAR WEIGHT: 738.94484
SMILES: CC1C2CCC3=C([C@]2(CCC1O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)CC[C@]6(C3=CC[C@@H]6[C@H](C)CC(CC(C)C)O)C
Structure:
CAS RN: 119742-06-2
CAS Name: 3-[[(6R,7S)-7-methoxy-5,5,8-trioxo-2-[oxo(1-pyrrolidinyl)methyl]-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylthio]-2-methyl-1H-1,2,4-triazine-5,6-dione
OPENEYE Name: 3-[[(6R,7S)-7-methoxy-5,5,8-trioxo-2-(pyrrolidine-1-carbonyl)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
IUPAC Name: 3-[[(6R,7S)-7-methoxy-5,5,8-trioxo-2-(pyrrolidine-1-carbonyl)-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SYSTEMATIC NAME: 3-[[(6R,7S)-7-methoxy-5,5,8-tris(oxidanylidene)-2-pyrrolidin-1-ylcarbonyl-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
MOLECULAR FORMULA: C17H21N5O7S2
MOLECULAR WEIGHT: 471.50794
SMILES: CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@H](C3=O)OC)S(=O)(=O)C2)C(=O)N4CCCC4
Structure:
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