CAS RN: 404950-80-7
CAS Name: (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide
OPENEYE Name: (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enehydroxamic acid
IUPAC Name: (E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SYSTEMATIC NAME: (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-oxidanyl-prop-2-enamide
MOLECULAR FORMULA: C21H23N3O2
MOLECULAR WEIGHT: 349.42622
SMILES: CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
Structure:
CAS RN: 445441-26-9
CAS Name: 2,6-difluorobenzenesulfonic acid [1-methyl-3-(1-methyl-4-piperidinyl)-5-indolyl] ester
OPENEYE Name: [1-methyl-3-(1-methyl-4-piperidyl)indol-5-yl] 2,6-difluorobenzenesulfonate
IUPAC Name: [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate
SYSTEMATIC NAME: [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-bis(fluoranyl)benzenesulfonate
MOLECULAR FORMULA: C21H22F2N2O3S
MOLECULAR WEIGHT: 420.472786
SMILES: CN1CCC(CC1)C2=CN(C3=C2C=C(C=C3)OS(=O)(=O)C4=C(C=CC=C4F)F)C
Structure:
CAS RN: 72071-49-9
CAS Name: 2-amino-3-(3-benzofuranyl)propanoic acid
OPENEYE Name: 2-amino-3-(benzofuran-3-yl)propanoic acid
IUPAC Name: 2-amino-3-(1-benzofuran-3-yl)propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-(1-benzofuran-3-yl)propanoic acid
MOLECULAR FORMULA: C11H11NO3
MOLECULAR WEIGHT: 205.20994
SMILES: C1=CC=C2C(=C1)C(=CO2)CC(C(=O)O)N
Structure:
CAS RN: 725247-18-7
CAS Name: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2-propenamide
OPENEYE Name: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
IUPAC Name: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SYSTEMATIC NAME: (E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxy-phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
MOLECULAR FORMULA: C23H13F9N4O3S
MOLECULAR WEIGHT: 596.424949
SMILES: COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F
Structure:
CAS RN: 640281-90-9
CAS Name: (2S)-2-amino-3-methylbutanoic acid [(2R,3R,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxolanyl] ester
OPENEYE Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyl-tetrahydrofuran-3-yl] (2S)-2-amino-3-methyl-butanoate
IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-methyl-4-oxidanyl-oxolan-3-yl] (2S)-2-azanyl-3-methyl-butanoate
MOLECULAR FORMULA: C15H24N4O6
MOLECULAR WEIGHT: 356.37426
SMILES: CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@]1(C)O)N2C=CC(=NC2=O)N)CO)N
Structure:
CAS RN: 642075-49-8
CAS Name: (2S)-2-amino-3-methylbutanoic acid [(2R,3R,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-4-methyl-3-oxolanyl] ester
OPENEYE Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyl-tetrahydrofuran-3-yl] (2S)-2-amino-3-methyl-butanoate
IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-methyl-4-oxidanyl-oxolan-3-yl] (2S)-2-azanyl-3-methyl-butanoate
MOLECULAR FORMULA: C15H24N4O6
MOLECULAR WEIGHT: 356.37426
SMILES: CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@]1(C)O)N2C=CC(=NC2=O)N)CO)N
Structure:
CAS RN: 461023-63-2
CAS Name: 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid hydrochloride
OPENEYE Name: 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid hydrochloride
IUPAC Name: 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid hydrochloride
SYSTEMATIC NAME: 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(oxidanyl)methyl]-7,10-bis(oxidanylidene)-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid hydrochloride
MOLECULAR FORMULA: C33H44ClN3O6
MOLECULAR WEIGHT: 614.17196
SMILES: CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O.Cl
Structure:
CAS RN: 239101-33-8
CAS Name: (2Z,4S)-2-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-4-thiazolidinecarboxylic acid
OPENEYE Name: (2Z,4S)-2-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-4-methyl-thiazolidine-4-carboxylic acid
IUPAC Name: (2Z,4S)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-1,3-thiazolidine-4-carboxylic acid
SYSTEMATIC NAME: (2Z,4S)-4-methyl-2-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid
MOLECULAR FORMULA: C11H11NO4S
MOLECULAR WEIGHT: 253.27434
SMILES: C[C@@]1(CS/C(=C\2/C=CC(=O)C=C2O)/N1)C(=O)O
Structure:
CAS RN: 75567-37-2
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H34O6
MOLECULAR WEIGHT: 430.53386
SMILES: C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
Structure:
CAS RN: 849146-39-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H34O6
MOLECULAR WEIGHT: 430.53386
SMILES: C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C
Structure:
CAS RN: 431077-35-9
CAS Name: N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamic acid [(3R,6R,7S,8S)-7-methoxy-8-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-oxiranyl]-2-oxaspiro[2.5]octan-6-yl] ester
OPENEYE Name: [(3R,6R,7S,8S)-7-methoxy-8-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-2-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-carbamoyl-2-methyl-propyl]carbamate
IUPAC Name: [(3R,6R,7S,8S)-7-methoxy-8-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-2-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SYSTEMATIC NAME: [(3R,6R,7S,8S)-7-methoxy-8-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-2-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
MOLECULAR FORMULA: C22H36N2O6
MOLECULAR WEIGHT: 424.53104
SMILES: CC(C)[C@H](C(=O)N)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C
Structure:
CAS RN: 414864-00-9
CAS Name: (E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide
OPENEYE Name: (E)-3-[3-(phenylsulfamoyl)phenyl]prop-2-enehydroxamic acid
IUPAC Name: (E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
SYSTEMATIC NAME: (E)-N-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
MOLECULAR FORMULA: C15H14N2O4S
MOLECULAR WEIGHT: 318.34766
SMILES: C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO
Structure:
CAS RN: 228266-40-8
CAS Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-1-oxo-3-phenylbutyl]amino]-1-oxobutyl]-methylamino]-2,5-dimethyl-2-hexenoic acid
OPENEYE Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SYSTEMATIC NAME: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenyl-butanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
MOLECULAR FORMULA: C27H43N3O4
MOLECULAR WEIGHT: 473.64802
SMILES: CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC
Structure:
CAS RN: 726-99-8
CAS Name: carbamic acid (3-carbamoyloxy-2-fluoro-2-phenylpropyl) ester
OPENEYE Name: (3-carbamoyloxy-2-fluoro-2-phenyl-propyl) carbamate
IUPAC Name: (3-carbamoyloxy-2-fluoro-2-phenylpropyl) carbamate
SYSTEMATIC NAME: (3-aminocarbonyloxy-2-fluoranyl-2-phenyl-propyl) carbamate
MOLECULAR FORMULA: C11H13FN2O4
MOLECULAR WEIGHT: 256.230323
SMILES: C1=CC=C(C=C1)C(COC(=O)N)(COC(=O)N)F
Structure:
CAS RN: 362505-84-8
CAS Name: N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino]-1-oxopentan-2-yl]-2-benzofurancarboxamide
OPENEYE Name: N-[(1S)-3-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]carbamoyl]butyl]benzofuran-2-carboxamide
IUPAC Name: N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SYSTEMATIC NAME: N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxidanylidene-1-pyridin-2-ylsulfonyl-azepan-4-yl]amino]-1-oxidanylidene-pentan-2-yl]-1-benzofuran-2-carboxamide
MOLECULAR FORMULA: C27H32N4O6S
MOLECULAR WEIGHT: 540.63118
SMILES: C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3
Structure:
CAS RN: 406911-32-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C43H59NO16
MOLECULAR WEIGHT: 845.92566
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C
Structure:
CAS RN: 350992-13-1
CAS Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]-1-piperazinyl]-3H-1,3-benzoxazol-2-one
OPENEYE Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
IUPAC Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SYSTEMATIC NAME: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
MOLECULAR FORMULA: C25H27N3O5S
MOLECULAR WEIGHT: 481.56398
SMILES: CS(=O)(=O)O.C1CN(CCN1CC2=CC=CC(=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5
Structure:
CAS RN: 362524-71-8
CAS Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]-1-piperazinyl]-3H-1,3-benzoxazol-2-one
OPENEYE Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
IUPAC Name: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SYSTEMATIC NAME: methanesulfonic acid; 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
MOLECULAR FORMULA: C25H27N3O5S
MOLECULAR WEIGHT: 481.56398
SMILES: CS(=O)(=O)O.C1CN(CCN1CC2=CC=CC(=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5
Structure:
CAS RN: 343306-79-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C72H104Na8O48S8
MOLECULAR WEIGHT: 2178.00552
SMILES: C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@
Structure:
CAS RN: 54663-47-7
CAS Name: diethyl-methyl-[2-[[2-[4-(phenylthio)phenyl]-3H-1,5-benzodiazepin-4-yl]thio]ethyl]ammonium iodide
OPENEYE Name: diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]ammonium iodide
IUPAC Name: diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium iodide
SYSTEMATIC NAME: diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium iodide
MOLECULAR FORMULA: C28H32IN3S2
MOLECULAR WEIGHT: 601.60825
SMILES: CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)SC4=CC=CC=C4.[I-]
Structure:
CAS RN: 55077-30-0
CAS Name: 2-(2-acetyloxy-1-oxopropoxy)ethyl-trimethylammonium; naphthalene-1,5-disulfonate
OPENEYE Name: 2-(2-acetoxypropanoyloxy)ethyl-trimethyl-ammonium; naphthalene-1,5-disulfonate
IUPAC Name: 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium; naphthalene-1,5-disulfonate
SYSTEMATIC NAME: 2-(2-acetyloxypropanoyloxy)ethyl-trimethyl-azanium; naphthalene-1,5-disulfonate
MOLECULAR FORMULA: C30H46N2O14S2
MOLECULAR WEIGHT: 722.82124
SMILES: CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
Structure:
CAS RN: 149682-77-9
CAS Name: [(2R)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]boronic acid
OPENEYE Name: [(2R)-1-[(2S)-2-amino-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
IUPAC Name: [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SYSTEMATIC NAME: [(2R)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
MOLECULAR FORMULA: C9H19BN2O3
MOLECULAR WEIGHT: 214.06976
SMILES: B([C@@H]1CCCN1C(=O)[C@H](C(C)C)N)(O)O
Structure:
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