CAS RN: 121569-59-3
CAS Name: (5R,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
OPENEYE Name: (5R,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
IUPAC Name: (5R,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SYSTEMATIC NAME: (5R,6S)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxidanyl-heptanoic acid
MOLECULAR FORMULA: C27H46O6
MOLECULAR WEIGHT: 466.65054
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)[C@@H](CCC(C)C(=O)O)O
Structure:
CAS RN: 121566-75-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C25H35N3O2
MOLECULAR WEIGHT: 409.5643
SMILES: CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)NC4CCC(CC4)O)C5=C2C1=CC=C5
Structure:
CAS RN: 121564-89-4
CAS Name: 5-(1-azabicyclo[2.2.1]heptan-3-yl)-3-methyl-1,2,4-oxadiazole
OPENEYE Name: 5-(1-azabicyclo[2.2.1]heptan-3-yl)-3-methyl-1,2,4-oxadiazole
IUPAC Name: 5-(1-azabicyclo[2.2.1]heptan-3-yl)-3-methyl-1,2,4-oxadiazole
SYSTEMATIC NAME: 5-(1-azabicyclo[2.2.1]heptan-3-yl)-3-methyl-1,2,4-oxadiazole
MOLECULAR FORMULA: C9H13N3O
MOLECULAR WEIGHT: 179.21902
SMILES: CC1=NOC(=N1)C2CN3CCC2C3
Structure:
CAS RN: 121532-44-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H22N4O3
MOLECULAR WEIGHT: 354.40298
SMILES: C[N+]1(C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC5=O)[O-]
Structure:
CAS RN: 121496-69-3
CAS Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxy-3-oxanyl] dihydrogen phosphate
OPENEYE Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2R,3R)-2,3,4-trihydroxy-1-(hydroxymethyl)butoxy]tetrahydropyran-3-yl] dihydrogen phosphate
IUPAC Name: [(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyoxan-3-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(2S,3R,4R)-1,3,4,5-tetrakis(oxidanyl)pentan-2-yl]oxy-oxan-3-yl] dihydrogen phosphate
MOLECULAR FORMULA: C11H23O13P
MOLECULAR WEIGHT: 394.266281
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H](CO)[C@@H]([C@@H](CO)O)O)O)O)OP(=O)(O)O)O
Structure:
CAS RN: 121500-92-3
CAS Name: (6R)-4-hydroxy-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
OPENEYE Name: (6R)-4-hydroxy-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
IUPAC Name: (6R)-4-hydroxy-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SYSTEMATIC NAME: (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxidanyl-heptanoic acid
MOLECULAR FORMULA: C27H46O6
MOLECULAR WEIGHT: 466.65054
SMILES: C[C@H](CC(CC(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(CCC(C4)O)C)O)O)C
Structure:
CAS RN: 121496-65-9
CAS Name: 2-[4-(diethylamino)-2-hydroxyphenyl]-4-[4-(diethylamino)-3-hydroxyphenyl]cyclobutane-1,3-dione
OPENEYE Name: 2-[4-(diethylamino)-2-hydroxy-phenyl]-4-[4-(diethylamino)-3-hydroxy-phenyl]cyclobutane-1,3-dione
IUPAC Name: 2-[4-(diethylamino)-2-hydroxyphenyl]-4-[4-(diethylamino)-3-hydroxyphenyl]cyclobutane-1,3-dione
SYSTEMATIC NAME: 2-[4-(diethylamino)-2-oxidanyl-phenyl]-4-[4-(diethylamino)-3-oxidanyl-phenyl]cyclobutane-1,3-dione
MOLECULAR FORMULA: C24H30N2O4
MOLECULAR WEIGHT: 410.506
SMILES: CCN(CC)C1=CC(=C(C=C1)C2C(=O)C(C2=O)C3=CC(=C(C=C3)N(CC)CC)O)O
Structure:
CAS RN: 106871-13-0
CAS Name: [[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-hydroxy-phosphonomethyl]phosphonic acid
OPENEYE Name: [[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]-hydroxy-phosphono-methyl]phosphonic acid
IUPAC Name: [[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-hydroxy-phosphonomethyl]phosphonic acid
SYSTEMATIC NAME: [[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]-oxidanyl-phosphono-methyl]phosphonic acid
MOLECULAR FORMULA: C12H19Cl2NO7P2
MOLECULAR WEIGHT: 422.135282
SMILES: CC1=C(C=C(C=C1)C(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl
Structure:
CAS RN: 106868-44-4
CAS Name: 4-amino-6-(2-aminopropyl)benzene-1,3-diol
OPENEYE Name: 4-amino-6-(2-aminopropyl)benzene-1,3-diol
IUPAC Name: 4-amino-6-(2-aminopropyl)benzene-1,3-diol
SYSTEMATIC NAME: 4-azanyl-6-(2-azanylpropyl)benzene-1,3-diol
MOLECULAR FORMULA: C9H14N2O2
MOLECULAR WEIGHT: 182.21966
SMILES: CC(CC1=CC(=C(C=C1O)O)N)N
Structure:
CAS RN: 106867-29-2
CAS Name: [[(2R,3S,5S)-5-(6-amino-2-bromo-9-purinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
OPENEYE Name: [[(2R,3S,5S)-5-(6-amino-2-bromo-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name: [[(2R,3S,5S)-5-(6-amino-2-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SYSTEMATIC NAME: [[(2R,3S,5S)-5-(6-azanyl-2-bromanyl-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
MOLECULAR FORMULA: C10H15BrN5O12P3
MOLECULAR WEIGHT: 570.077683
SMILES: C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C2N=C(N=C3N)Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Structure:
CAS RN: 106853-15-0
CAS Name: 4-methyl-5-pyridin-4-yl-2-thiazolecarboxamide
OPENEYE Name: 4-methyl-5-(4-pyridyl)thiazole-2-carboxamide
IUPAC Name: 4-methyl-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
SYSTEMATIC NAME: 4-methyl-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
MOLECULAR FORMULA: C10H9N3OS
MOLECULAR WEIGHT: 219.26296
SMILES: CC1=C(SC(=N1)C(=O)N)C2=CC=NC=C2
Structure:
CAS RN: 121428-84-0
CAS Name: 2-[[cyclohexyl(oxo)methyl]amino]-4-methylpentanoic acid
OPENEYE Name: 2-(cyclohexanecarbonylamino)-4-methyl-pentanoic acid
IUPAC Name: 2-(cyclohexanecarbonylamino)-4-methylpentanoic acid
SYSTEMATIC NAME: 2-(cyclohexylcarbonylamino)-4-methyl-pentanoic acid
MOLECULAR FORMULA: C13H23NO3
MOLECULAR WEIGHT: 241.32662
SMILES: CC(C)CC(C(=O)O)NC(=O)C1CCCCC1
Structure:
CAS RN: 121428-48-6
CAS Name: (2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-1-oxopropyl]amino]-3-methylbutanoic acid
OPENEYE Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methyl-butanoic acid
IUPAC Name: (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-(2-azanylethanoylamino)propanoyl]amino]-3-methyl-butanoic acid
MOLECULAR FORMULA: C10H19N3O4
MOLECULAR WEIGHT: 245.27556
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CN
Structure:
CAS RN: 106849-63-2
CAS Name: 1-(2,4-dichlorophenyl)-2-phenyl-2-propen-1-one
OPENEYE Name: 1-(2,4-dichlorophenyl)-2-phenyl-prop-2-en-1-one
IUPAC Name: 1-(2,4-dichlorophenyl)-2-phenylprop-2-en-1-one
SYSTEMATIC NAME: 1-(2,4-dichlorophenyl)-2-phenyl-prop-2-en-1-one
MOLECULAR FORMULA: C15H10Cl2O
MOLECULAR WEIGHT: 277.1453
SMILES: C=C(C1=CC=CC=C1)C(=O)C2=C(C=C(C=C2)Cl)Cl
Structure:
CAS RN: 121412-39-3
CAS Name: acetic acid [1-acetyloxy-4-[cyclohexyl(methyl)amino]-2-naphthalenyl] ester
OPENEYE Name: [1-acetoxy-4-[cyclohexyl(methyl)amino]-2-naphthyl] acetate
IUPAC Name: [1-acetyloxy-4-[cyclohexyl(methyl)amino]naphthalen-2-yl] acetate
SYSTEMATIC NAME: [1-acetyloxy-4-[cyclohexyl(methyl)amino]naphthalen-2-yl] ethanoate
MOLECULAR FORMULA: C21H25NO4
MOLECULAR WEIGHT: 355.4275
SMILES: CC(=O)OC1=C(C2=CC=CC=C2C(=C1)N(C)C3CCCCC3)OC(=O)C
Structure:
CAS RN: 121386-64-9
CAS Name: 1-trimethylsilyl-1-propanol
OPENEYE Name: 1-trimethylsilylpropan-1-ol
IUPAC Name: 1-trimethylsilylpropan-1-ol
SYSTEMATIC NAME: 1-trimethylsilylpropan-1-ol
MOLECULAR FORMULA: C6H16OSi
MOLECULAR WEIGHT: 132.27614
SMILES: CCC(O)[Si](C)(C)C
Structure:
CAS RN: 121383-83-3
CAS Name: 2-[[(10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]thio]acetic acid
OPENEYE Name: 2-[[(10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]acetic acid
IUPAC Name: 2-[[(10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]acetic acid
SYSTEMATIC NAME: 2-[[(10S,11S,13S,16S,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]ethanoic acid
MOLECULAR FORMULA: C24H31FO7S
MOLECULAR WEIGHT: 482.562143
SMILES: C[C@H]1CC2C3CCC4=C(C(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)SCC(=O)O
Structure:
CAS RN: 106848-83-3
CAS Name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-isothiocyanato-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
OPENEYE Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-isothiocyanato-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-isothiocyanatooxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SYSTEMATIC NAME: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2-(hydroxymethyl)-6-isothiocyanato-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
MOLECULAR FORMULA: C13H21NO10S
MOLECULAR WEIGHT: 383.37154
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)N=C=S)CO)O)O)O)O
Structure:
CAS RN: 121379-63-3
CAS Name: (4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(1S)-1-carboxy-2-methylpropyl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-me
OPENEYE Name: (4S)-4-amino-5-[[2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-1-(4H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl
IUPAC Name: (4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-(4H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-o
SYSTEMATIC NAME: (4S)-4-azanyl-5-[[2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4H-imidazol-4-yl)-1-[(2S)-2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-y
MOLECULAR FORMULA: C42H62N10O12
MOLECULAR WEIGHT: 899.00148
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2C=NC=N2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
Structure:
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