CAS RN: 132031-81-3
CAS Name: 5-[(cyclopropylamino)-oxomethyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid octyl ester
OPENEYE Name: octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
IUPAC Name: octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SYSTEMATIC NAME: octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
MOLECULAR FORMULA: C26H35N3O5
MOLECULAR WEIGHT: 469.5732
SMILES: CCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)NC3CC3)C)C
Structure:
CAS RN: 131987-54-7
CAS Name: 3-(hexylthio)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
OPENEYE Name: 3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
IUPAC Name: 3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SYSTEMATIC NAME: 3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
MOLECULAR FORMULA: C14H23N3S2
MOLECULAR WEIGHT: 297.48252
SMILES: CCCCCCSC1=NSN=C1C2=CCCN(C2)C
Structure:
CAS RN: 131987-16-1
CAS Name: 3-(butylthio)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
OPENEYE Name: 3-butylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
IUPAC Name: 3-butylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SYSTEMATIC NAME: 3-butylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
MOLECULAR FORMULA: C12H19N3S2
MOLECULAR WEIGHT: 269.42936
SMILES: CCCCSC1=NSN=C1C2=CCCN(C2)C
Structure:
CAS RN: 131984-90-2
CAS Name: (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-17-[(1S)-1-[(2R)-1,5-dimethyl-5-oxidanyl-piperidin-2-yl]ethyl]-10,13-dimethyl-16-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C34H57NO8
MOLECULAR WEIGHT: 607.81828
SMILES: C[C@H]([C@H]1CCC(CN1C)(C)O)[C@H]2[C@@H](C[C@@H]3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
Structure:
CAS RN: 131984-89-9
CAS Name: (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
OPENEYE Name: (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethyl-2-piperidyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
IUPAC Name: (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SYSTEMATIC NAME: (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-1,5-dimethyl-5-oxidanyl-piperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
MOLECULAR FORMULA: C28H47NO3
MOLECULAR WEIGHT: 445.67768
SMILES: C[C@H]([C@H]1CC[C@@](CN1C)(C)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
Structure:
CAS RN: 131967-20-9
CAS Name: 2-[5-[(4-methoxyphenyl)-oxomethyl]-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl]acetic acid
OPENEYE Name: 2-[5-(4-methoxybenzoyl)-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl]acetic acid
IUPAC Name: 2-[5-(4-methoxybenzoyl)-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl]acetic acid
SYSTEMATIC NAME: 2-[5-(4-methoxyphenyl)carbonyl-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl]ethanoic acid
MOLECULAR FORMULA: C22H21N3O4
MOLECULAR WEIGHT: 391.41984
SMILES: CN1C2=CC=CC=C2N(C(C3=CC=CN31)CC(=O)O)C(=O)C4=CC=C(C=C4)OC
Structure:
CAS RN: 131960-05-9
CAS Name: 5-(4-fluorophenyl)-1-propyl-3-pyrazolidinone
OPENEYE Name: 5-(4-fluorophenyl)-1-propyl-pyrazolidin-3-one
IUPAC Name: 5-(4-fluorophenyl)-1-propylpyrazolidin-3-one
SYSTEMATIC NAME: 5-(4-fluorophenyl)-1-propyl-pyrazolidin-3-one
MOLECULAR FORMULA: C12H15FN2O
MOLECULAR WEIGHT: 222.258703
SMILES: CCCN1C(CC(=O)N1)C2=CC=C(C=C2)F
Structure:
CAS RN: 131956-47-3
CAS Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-2-oxanecarboxylic acid [(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)-1-cyclopent-2-enyl] ester
OPENEYE Name: [(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl] (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-carboxylate
IUPAC Name: [(1R,4S)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl] (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
SYSTEMATIC NAME: [(1R,4S)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)cyclopent-2-en-1-yl] (2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate
MOLECULAR FORMULA: C17H21N5O8
MOLECULAR WEIGHT: 423.37734
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O[C@@H]2C[C@@H](C=C2)N3C=NC4=C3NC(=NC4=O)N)O)O)O
Structure:
CAS RN: 131956-42-8
CAS Name: 2-[1-methoxy-6-(2-naphthalenylmethoxy)-2,3-dihydroinden-1-yl]thiazole
OPENEYE Name: 2-[1-methoxy-6-(2-naphthylmethoxy)indan-1-yl]thiazole
IUPAC Name: 2-[1-methoxy-6-(naphthalen-2-ylmethoxy)-2,3-dihydroinden-1-yl]-1,3-thiazole
SYSTEMATIC NAME: 2-[1-methoxy-6-(naphthalen-2-ylmethoxy)-2,3-dihydroinden-1-yl]-1,3-thiazole
MOLECULAR FORMULA: C24H21NO2S
MOLECULAR WEIGHT: 387.49404
SMILES: COC1(CCC2=C1C=C(C=C2)OCC3=CC4=CC=CC=C4C=C3)C5=NC=CS5
Structure:
CAS RN: 131948-41-9
CAS Name: (2S)-N-[(2S)-3-[4,4-dihydroxy-1-[1H-indol-3-yl(oxo)methyl]-1-cyclohex-2-enyl]-2-[methyl-(phenylmethyl)amino]-1-oxopropyl]-2-pyrrolidinecarboxamide
OPENEYE Name: (2S)-N-[(2S)-2-[benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indole-3-carbonyl)cyclohex-2-en-1-yl]propanoyl]pyrrolidine-2-carboxamide
IUPAC Name: (2S)-N-[(2S)-2-[benzyl(methyl)amino]-3-[4,4-dihydroxy-1-(1H-indole-3-carbonyl)cyclohex-2-en-1-yl]propanoyl]pyrrolidine-2-carboxamide
SYSTEMATIC NAME: (2S)-N-[(2S)-3-[1-(1H-indol-3-ylcarbonyl)-4,4-bis(oxidanyl)cyclohex-2-en-1-yl]-2-[methyl-(phenylmethyl)amino]propanoyl]pyrrolidine-2-carboxamide
MOLECULAR FORMULA: C31H36N4O5
MOLECULAR WEIGHT: 544.64134
SMILES: CN(CC1=CC=CC=C1)[C@@H](CC2(CCC(C=C2)(O)O)C(=O)C3=CNC4=CC=CC=C43)C(=O)NC(=O)[C@@H]5CCCN5
Structure:
CAS RN: 131942-55-7
CAS Name: 2-(diethylamino)-7-ethoxy-1-benzopyran-4-one
OPENEYE Name: 2-(diethylamino)-7-ethoxy-chromen-4-one
IUPAC Name: 2-(diethylamino)-7-ethoxychromen-4-one
SYSTEMATIC NAME: 2-(diethylamino)-7-ethoxy-chromen-4-one
MOLECULAR FORMULA: C15H19NO3
MOLECULAR WEIGHT: 261.31626
SMILES: CCN(CC)C1=CC(=O)C2=C(O1)C=C(C=C2)OCC
Structure:
CAS RN: 131933-18-1
CAS Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethoxy)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[6-azanyl-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C18H27N5O5
MOLECULAR WEIGHT: 393.43748
SMILES: C1CCC(CC1)CCOC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 131926-78-8
CAS Name: 5-methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile
OPENEYE Name: 5-methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile
IUPAC Name: 5-methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile
SYSTEMATIC NAME: 5-methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile
MOLECULAR FORMULA: C20H13N3O
MOLECULAR WEIGHT: 311.33672
SMILES: COC1=C2C3=CC=CC=C3NC2=C4C(=C1C#N)C5=CC=CC=C5N4
Structure:
CAS RN: 131926-77-7
CAS Name: 5-methoxy-12-methyl-11H-indolo[2,3-a]carbazole-6-carbonitrile
OPENEYE Name: 5-methoxy-12-methyl-11H-indolo[2,3-a]carbazole-6-carbonitrile
IUPAC Name: 5-methoxy-12-methyl-11H-indolo[2,3-a]carbazole-6-carbonitrile
SYSTEMATIC NAME: 5-methoxy-12-methyl-11H-indolo[2,3-a]carbazole-6-carbonitrile
MOLECULAR FORMULA: C21H15N3O
MOLECULAR WEIGHT: 325.3633
SMILES: CN1C2=CC=CC=C2C3=C(C(=C4C5=CC=CC=C5NC4=C31)C#N)OC
Structure:
CAS RN: 131924-30-6
CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-(carbamoylamino)-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid methyl ester
OPENEYE Name: methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-ureido-butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoate
IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SYSTEMATIC NAME: methyl (2S)-2-[[(2S)-2-[[(2S)-2-(aminocarbonylamino)-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate
MOLECULAR FORMULA: C22H34N4O5S
MOLECULAR WEIGHT: 466.59416
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC(=O)N
Structure:
CAS RN: 131903-56-5
CAS Name: (2R)-1-phenyl-N-(3-phenylpropyl)-2-propanamine hydrochloride
OPENEYE Name: (2R)-1-phenyl-N-(3-phenylpropyl)propan-2-amine hydrochloride
IUPAC Name: (2R)-1-phenyl-N-(3-phenylpropyl)propan-2-amine hydrochloride
SYSTEMATIC NAME: (2R)-1-phenyl-N-(3-phenylpropyl)propan-2-amine hydrochloride
MOLECULAR FORMULA: C18H24ClN
MOLECULAR WEIGHT: 289.84286
SMILES: C[C@H](CC1=CC=CC=C1)NCCCC2=CC=CC=C2.Cl
Structure:
CAS RN: 131899-25-7
CAS Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-piperidinone
OPENEYE Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chroman-4-yl]piperidin-2-one
IUPAC Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SYSTEMATIC NAME: 1-[(3S,4R)-2,2-dimethyl-3-oxidanyl-6-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-3,4-dihydrochromen-4-yl]piperidin-2-one
MOLECULAR FORMULA: C18H20F5NO3
MOLECULAR WEIGHT: 393.348316
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C(C(F)(F)F)(F)F)N3CCCCC3=O)O)C
Structure:
CAS RN: 131897-73-9
CAS Name: benzoic acid [(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-6-bromo-2-methyl-3-oxanyl] ester
OPENEYE Name: [(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-6-bromo-2-methyl-tetrahydropyran-3-yl] benzoate
IUPAC Name: [(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-6-bromo-2-methyloxan-3-yl] benzoate
SYSTEMATIC NAME: [(2S,3R,4R,5S,6S)-6-bromanyl-2-methyl-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate
MOLECULAR FORMULA: C27H23BrO7
MOLECULAR WEIGHT: 539.37132
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)Br)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
Structure:
CAS RN: 131897-06-8
CAS Name: [2-[[(2R)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-trimethylammonium chloride
OPENEYE Name: [2-[[(1R)-4-dodecoxy-1-dodecoxycarbonyl-4-oxo-butyl]amino]-2-oxo-ethyl]-trimethyl-ammonium chloride
IUPAC Name: [2-[[(2R)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
SYSTEMATIC NAME: [2-[[(2R)-1,5-didodecoxy-1,5-bis(oxidanylidene)pentan-2-yl]amino]-2-oxidanylidene-ethyl]-trimethyl-azanium chloride
MOLECULAR FORMULA: C34H67ClN2O5
MOLECULAR WEIGHT: 619.35918
SMILES: CCCCCCCCCCCCOC(=O)CC[C@H](C(=O)OCCCCCCCCCCCC)NC(=O)C[N+](C)(C)C.[Cl-]
Structure:
CAS RN: 131896-90-7
CAS Name: (4aS,4bS,7S,8aS,10aR)-7-[(3R,4R)-4,8-dimethylnonan-3-yl]-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
OPENEYE Name: (4aS,4bS,7S,8aS,10aR)-7-[(1R,2R)-1-ethyl-2,6-dimethyl-heptyl]-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
IUPAC Name: (4aS,4bS,7S,8aS,10aR)-7-[(3R,4R)-4,8-dimethylnonan-3-yl]-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
SYSTEMATIC NAME: (4aS,4bS,7S,8aS,10aR)-7-[(3R,4R)-4,8-dimethylnonan-3-yl]-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
MOLECULAR FORMULA: C27H50
MOLECULAR WEIGHT: 374.6859
SMILES: CC[C@H]([C@H](C)CCCC(C)C)[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3)C)C
Structure:
CAS RN: 131890-73-8
CAS Name: 2-(3,5-diphenyl-1-pyrazolyl)-1-phenylethanol
OPENEYE Name: 2-(3,5-diphenylpyrazol-1-yl)-1-phenyl-ethanol
IUPAC Name: 2-(3,5-diphenylpyrazol-1-yl)-1-phenylethanol
SYSTEMATIC NAME: 2-(3,5-diphenylpyrazol-1-yl)-1-phenyl-ethanol
MOLECULAR FORMULA: C23H20N2O
MOLECULAR WEIGHT: 340.4177
SMILES: C1=CC=C(C=C1)C2=CC(=NN2CC(C3=CC=CC=C3)O)C4=CC=CC=C4
Structure:
CAS RN: 131887-44-0
CAS Name: (3R)-6-acetamido-3-aminohexanoic acid
OPENEYE Name: (3R)-6-acetamido-3-amino-hexanoic acid
IUPAC Name: (3R)-6-acetamido-3-aminohexanoic acid
SYSTEMATIC NAME: (3R)-6-acetamido-3-azanyl-hexanoic acid
MOLECULAR FORMULA: C8H16N2O3
MOLECULAR WEIGHT: 188.22424
SMILES: CC(=O)NCCC[C@H](CC(=O)O)N
Structure:
CAS RN: 131865-94-6
CAS Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methylphenyl)ethoxy]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(p-tolyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-methylphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[6-azanyl-2-[2-(4-methylphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C19H23N5O5
MOLECULAR WEIGHT: 401.41642
SMILES: CC1=CC=C(C=C1)CCOC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 131865-79-7
CAS Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-phenylethoxy)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-phenylethoxy)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4S,5R)-2-[6-amino-2-(2-phenylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4S,5R)-2-[6-azanyl-2-(2-phenylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C18H21N5O5
MOLECULAR WEIGHT: 387.38984
SMILES: C1=CC=C(C=C1)CCOC2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Structure:
CAS RN: 131865-53-7
CAS Name: 8-[(4-fluorophenyl)methylamino]-8-oxooctanoic acid (2,5-dioxo-1-pyrrolidinyl) ester
OPENEYE Name: (2,5-dioxopyrrolidin-1-yl) 8-[(4-fluorophenyl)methylamino]-8-oxo-octanoate
IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 8-[(4-fluorophenyl)methylamino]-8-oxooctanoate
SYSTEMATIC NAME: [2,5-bis(oxidanylidene)pyrrolidin-1-yl] 8-[(4-fluorophenyl)methylamino]-8-oxidanylidene-octanoate
MOLECULAR FORMULA: C19H23FN2O5
MOLECULAR WEIGHT: 378.394723
SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCCC(=O)NCC2=CC=C(C=C2)F
Structure:
CAS RN: 131837-03-1
CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxy-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxy-butanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C16H28N6O6
MOLECULAR WEIGHT: 400.43012
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)N)C(=O)O
Structure:
CAS RN: 131811-66-0
CAS Name: N-butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-7-octynamide
OPENEYE Name: N-butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-oct-7-ynamide
IUPAC Name: N-butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyloct-7-ynamide
SYSTEMATIC NAME: N-butyl-N-methyl-8-[(13S,17R)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oct-7-ynamide
MOLECULAR FORMULA: C31H45NO3
MOLECULAR WEIGHT: 479.6939
SMILES: CCCCN(C)C(=O)CCCCCC#C[C@]1(CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)O)C)O
Structure:
CAS RN: 131811-54-6
CAS Name: N-butyl-11-[(7R,8R,9S,13S,14S,16R,17R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
OPENEYE Name: N-butyl-11-[(7R,8R,9S,13S,14S,16R,17R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-undecanamide
IUPAC Name: N-butyl-11-[(7R,8R,9S,13S,14S,16R,17R)-16-chloro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SYSTEMATIC NAME: N-butyl-11-[(7R,8R,9S,13S,14S,16R,17R)-16-chloranyl-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-undecanamide
MOLECULAR FORMULA: C34H54ClNO3
MOLECULAR WEIGHT: 560.25046
SMILES: CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl
Structure:
CAS RN: 131802-65-8
CAS Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
OPENEYE Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
IUPAC Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
SYSTEMATIC NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-7-phenyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
MOLECULAR FORMULA: C25H26O2
MOLECULAR WEIGHT: 358.47274
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=CC4=CC(=O)C=C[C@]34C)C5=CC=CC=C5
Structure:
CAS RN: 131802-59-0
CAS Name: 7-hexoxyquinoline
OPENEYE Name: 7-hexoxyquinoline
IUPAC Name: 7-hexoxyquinoline
SYSTEMATIC NAME: 7-hexoxyquinoline
MOLECULAR FORMULA: C15H19NO
MOLECULAR WEIGHT: 229.31746
SMILES: CCCCCCOC1=CC2=C(C=CC=N2)C=C1
Structure:
CAS RN: 131766-66-0
CAS Name: 8-chloro-5-(2,3-dihydrobenzofuran-7-yl)-7-(methoxymethoxy)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
OPENEYE Name: 8-chloro-5-(2,3-dihydrobenzofuran-7-yl)-7-(methoxymethoxy)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
IUPAC Name: 8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-7-(methoxymethoxy)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SYSTEMATIC NAME: 8-chloranyl-5-(2,3-dihydro-1-benzofuran-7-yl)-7-(methoxymethoxy)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
MOLECULAR FORMULA: C21H24ClNO3
MOLECULAR WEIGHT: 373.87316
SMILES: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)OCOC)Cl
Structure:
CAS RN: 131766-24-0
CAS Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(tert-butylthio)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxybutanoic acid tert-butyl ester
OPENEYE Name: tert-butyl (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-tert-butylsulfanyl-propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoate
IUPAC Name: tert-butyl (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-tert-butylsulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoate
SYSTEMATIC NAME: tert-butyl (2S,3R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-tert-butylsulfanyl-propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoate
MOLECULAR FORMULA: C41H62N6O9S
MOLECULAR WEIGHT: 815.03078
SMILES: C[C@H]([C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O
Structure:
CAS RN: 131749-60-5
CAS Name: (2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4S,5S,6R)-2-[(3S)-3-(3-hydroxy-2,4-dimethoxy-phenyl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2S,3R,4S,5S,6R)-2-[[(3S)-3-(2,4-dimethoxy-3-oxidanyl-phenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
MOLECULAR FORMULA: C23H28O10
MOLECULAR WEIGHT: 464.46242
SMILES: COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)OC)O
Structure:
CAS RN: 131745-25-0
CAS Name: 3-amino-6-fluoro-2-(4-phenylphenyl)-4-quinolinecarboxylic acid
OPENEYE Name: 3-amino-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
IUPAC Name: 3-amino-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SYSTEMATIC NAME: 3-azanyl-6-fluoranyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid
MOLECULAR FORMULA: C22H15FN2O2
MOLECULAR WEIGHT: 358.365103
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=C4C=C(C=CC4=N3)F)C(=O)O)N
Structure:
CAS RN: 131736-77-1
CAS Name: 2-(1-oxotetradecylamino)hexyl 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: 2-(tetradecanoylamino)hexyl 2-(trimethylammonio)ethyl phosphate
IUPAC Name: 2-(tetradecanoylamino)hexyl 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: 2-(tetradecanoylamino)hexyl 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C25H53N2O5P
MOLECULAR WEIGHT: 492.672481
SMILES: CCCCCCCCCCCCCC(=O)NC(CCCC)COP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 131736-67-9
CAS Name: 2-(1-oxododecylamino)hexyl 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: 2-(dodecanoylamino)hexyl 2-(trimethylammonio)ethyl phosphate
IUPAC Name: 2-(dodecanoylamino)hexyl 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: 2-(dodecanoylamino)hexyl 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C23H49N2O5P
MOLECULAR WEIGHT: 464.619321
SMILES: CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 131711-04-1
CAS Name: (2-chloro-1-oxoethyl)phosphonic acid
OPENEYE Name: (2-chloroacetyl)phosphonic acid
IUPAC Name: (2-chloroacetyl)phosphonic acid
SYSTEMATIC NAME: 2-chloranylethanoylphosphonic acid
MOLECULAR FORMULA: C2H4ClO4P
MOLECULAR WEIGHT: 158.477521
SMILES: C(C(=O)P(=O)(O)O)Cl
Structure:
CAS RN: 131707-25-0
CAS Name: 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester
OPENEYE Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
IUPAC Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SYSTEMATIC NAME: ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
MOLECULAR FORMULA: C22H25BrN2O3S
MOLECULAR WEIGHT: 477.4145
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3
Structure:
CAS RN: 131707-23-8
CAS Name: 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester hydrate hydrochloride
OPENEYE Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrate hydrochloride
IUPAC Name: ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrate hydrochloride
SYSTEMATIC NAME: ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate hydrate hydrochloride
MOLECULAR FORMULA: C22H28BrClN2O4S
MOLECULAR WEIGHT: 531.89072
SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3.O.Cl
Structure:
CAS RN: 131669-35-7
CAS Name: 2-(1,2-dicarboxyethylamino)butanedioic acid
OPENEYE Name: 2-(1,2-dicarboxyethylamino)butanedioic acid
IUPAC Name: 2-(1,2-dicarboxyethylamino)butanedioic acid
SYSTEMATIC NAME: 2-[[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]butanedioic acid
MOLECULAR FORMULA: C8H11NO8
MOLECULAR WEIGHT: 249.17484
SMILES: C(C(C(=O)O)NC(CC(=O)O)C(=O)O)C(=O)O
Structure:
CAS RN: 131657-39-1
CAS Name: sulfuric acid (2-benzamido-9H-fluoren-1-yl) ester
OPENEYE Name: (2-benzamido-9H-fluoren-1-yl) hydrogen sulfate
IUPAC Name: (2-benzamido-9H-fluoren-1-yl) hydrogen sulfate
SYSTEMATIC NAME: (2-benzamido-9H-fluoren-1-yl) hydrogen sulfate
MOLECULAR FORMULA: C20H15NO5S
MOLECULAR WEIGHT: 381.4018
SMILES: C1C2=CC=CC=C2C3=C1C(=C(C=C3)NC(=O)C4=CC=CC=C4)OS(=O)(=O)O
Structure:
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