CAS RN: 123215-05-4
CAS Name: N-(4-fluorophenyl)-3,4-bis(4-methoxyphenyl)aniline
OPENEYE Name: N-(4-fluorophenyl)-3,4-bis(4-methoxyphenyl)aniline
IUPAC Name: N-(4-fluorophenyl)-3,4-bis(4-methoxyphenyl)aniline
SYSTEMATIC NAME: N-(4-fluorophenyl)-3,4-bis(4-methoxyphenyl)aniline
MOLECULAR FORMULA: C26H22FNO2
MOLECULAR WEIGHT: 399.456783
SMILES: COC1=CC=C(C=C1)C2=C(C=C(C=C2)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)OC
Structure:
CAS RN: 107633-95-4
CAS Name: 8-azabicyclo[3.2.1]octane-4,6-diol
OPENEYE Name: 8-azabicyclo[3.2.1]octane-4,6-diol
IUPAC Name: 8-azabicyclo[3.2.1]octane-4,6-diol
SYSTEMATIC NAME: 8-azabicyclo[3.2.1]octane-4,6-diol
MOLECULAR FORMULA: C7H13NO2
MOLECULAR WEIGHT: 143.18362
SMILES: C1CC(C2C(CC1N2)O)O
Structure:
CAS RN: 107597-46-6
CAS Name: (2S)-2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid
OPENEYE Name: (2S)-2-amino-3-(2-fluoro-3,4-dihydroxy-phenyl)propanoic acid
IUPAC Name: (2S)-2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-azanyl-3-[2-fluoranyl-3,4-bis(oxidanyl)phenyl]propanoic acid
MOLECULAR FORMULA: C9H10FNO4
MOLECULAR WEIGHT: 215.178403
SMILES: C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)F)O)O
Structure:
CAS RN: 123202-27-7
CAS Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6,10,13-trimethyl-3,6-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C25H42O4
MOLECULAR WEIGHT: 406.59858
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC([C@H]4[C@@]3(CC[C@H](C4)O)C)(C)O)C
Structure:
CAS RN: 123199-99-5
CAS Name: (2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl]amino]pentanediamide
OPENEYE Name: (2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]pentanediamide
IUPAC Name: (2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]pentanediamide
SYSTEMATIC NAME: (2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]pentanediamide
MOLECULAR FORMULA: C12H21N5O5
MOLECULAR WEIGHT: 315.32564
SMILES: CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N
Structure:
CAS RN: 123199-96-2
CAS Name: 3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
OPENEYE Name: 3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
IUPAC Name: 3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
SYSTEMATIC NAME: 3-(3,4,5-trimethoxyphenyl)propane-1,2-diol
MOLECULAR FORMULA: C12H18O5
MOLECULAR WEIGHT: 242.26832
SMILES: COC1=CC(=CC(=C1OC)OC)CC(CO)O
Structure:
CAS RN: 107580-00-7
CAS Name: nitric acid (5-hydroxy-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl ester
OPENEYE Name: (5-hydroxy-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl nitrate
IUPAC Name: (5-hydroxy-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl nitrate
SYSTEMATIC NAME: (6-nitro-5-oxidanyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl nitrate
MOLECULAR FORMULA: C9H8N2O8
MOLECULAR WEIGHT: 272.16842
SMILES: C1C(OC2=C(O1)C=CC(=C2O)[N+](=O)[O-])CO[N+](=O)[O-]
Structure:
CAS RN: 123199-75-7
CAS Name: 3-(1-naphthalenyl)-2-phenyl-1-propanamine hydrochloride
OPENEYE Name: 3-(1-naphthyl)-2-phenyl-propan-1-amine hydrochloride
IUPAC Name: 3-naphthalen-1-yl-2-phenylpropan-1-amine hydrochloride
SYSTEMATIC NAME: 3-naphthalen-1-yl-2-phenyl-propan-1-amine hydrochloride
MOLECULAR FORMULA: C19H20ClN
MOLECULAR WEIGHT: 297.8218
SMILES: C1=CC=C(C=C1)C(CC2=CC=CC3=CC=CC=C32)CN.Cl
Structure:
CAS RN: 123171-56-2
CAS Name: 2-bromoacetic acid [(9R)-5,8,9-trihydroxy-5-methyl-9-[(9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]decyl] ester
OPENEYE Name: [(9R)-5,8,9-trihydroxy-5-methyl-9-[(9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]decyl] 2-bromoacetate
IUPAC Name: [(9R)-5,8,9-trihydroxy-5-methyl-9-[(9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]decyl] 2-bromoacetate
SYSTEMATIC NAME: [(9R)-9-[(9R,10R,13R,17S)-10,13-dimethyl-2,3,14-tris(oxidanyl)-6-oxidanylidene-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-5,8,9-tris(oxidanyl)decyl] 2-bromanylethanoate
MOLECULAR FORMULA: C32H51BrO9
MOLECULAR WEIGHT: 659.64594
SMILES: C[C@]12CC[C@H]3C(=CC(=O)C4[C@@]3(CC(C(C4)O)O)C)C1(CC[C@@H]2[C@](C)(C(CCC(C)(CCCCOC(=O)CBr)O)O)O)O
Structure:
CAS RN: 107572-73-6
CAS Name: 1-[(2-ethyl-7-benzofuranyl)oxy]-3-(propan-2-ylamino)-2-propanol
OPENEYE Name: 1-(2-ethylbenzofuran-7-yl)oxy-3-(isopropylamino)propan-2-ol
IUPAC Name: 1-[(2-ethyl-1-benzofuran-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
SYSTEMATIC NAME: 1-[(2-ethyl-1-benzofuran-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
MOLECULAR FORMULA: C16H23NO3
MOLECULAR WEIGHT: 277.35872
SMILES: CCC1=CC2=C(O1)C(=CC=C2)OCC(CNC(C)C)O
Structure:
CAS RN: 123164-25-0
CAS Name: (3R,4S,5S,6R)-2-[[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-(5-methyl-2-piperidinyl)ethyl]-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: (3R,4S,5S,6R)-2-[[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-(5-methyl-2-piperidyl)ethyl]-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: (3R,4S,5S,6R)-2-[[(8S,9S,10R,13S,14S,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-(5-methylpiperidin-2-yl)ethyl]-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: (3R,4S,5S,6R)-2-[[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-(5-methylpiperidin-2-yl)ethyl]-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: C33H55NO7
MOLECULAR WEIGHT: 577.7923
SMILES: CC1CCC(NC1)[C@@H](C)[C@H]2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CCC(C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
Structure:
CAS RN: 107564-21-6
CAS Name: 3,8-dimethylphenazine-2,7-diamine
OPENEYE Name: 3,8-dimethylphenazine-2,7-diamine
IUPAC Name: 3,8-dimethylphenazine-2,7-diamine
SYSTEMATIC NAME: 3,8-dimethylphenazine-2,7-diamine
MOLECULAR FORMULA: C14H14N4
MOLECULAR WEIGHT: 238.28776
SMILES: CC1=CC2=C(C=C1N)N=C3C=C(C(=CC3=N2)N)C
Structure:
CAS RN: 123148-90-3
CAS Name: 2-[(4-amino-5-bromo-7-pyrrolo[2,3-d]pyrimidinyl)methoxy]propane-1,3-diol
OPENEYE Name: 2-[(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol
IUPAC Name: 2-[(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol
SYSTEMATIC NAME: 2-[(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol
MOLECULAR FORMULA: C10H13BrN4O3
MOLECULAR WEIGHT: 317.13922
SMILES: C1=C(C2=C(N1COC(CO)CO)N=CN=C2N)Br
Structure:
CAS RN: 123135-21-7
CAS Name: 2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]amino]benzoic acid
OPENEYE Name: 2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]benzoic acid
IUPAC Name: 2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
SYSTEMATIC NAME: 5-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-2-oxidanyl-benzoic acid
MOLECULAR FORMULA: C13H17NO8
MOLECULAR WEIGHT: 315.27598
SMILES: C1=CC(=C(C=C1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O
Structure:
CAS RN: 123124-30-1
CAS Name: sulfamic acid [(2R,3S,4R,5R)-5-(3-cyano-1,2,4-triazol-1-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester
OPENEYE Name: [(2R,3S,4R,5R)-5-(3-cyano-1,2,4-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate
IUPAC Name: [(2R,3S,4R,5R)-5-(3-cyano-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SYSTEMATIC NAME: [(2R,3S,4R,5R)-5-(3-cyano-1,2,4-triazol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
MOLECULAR FORMULA: C8H11N5O6S
MOLECULAR WEIGHT: 305.26784
SMILES: C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)N)O)O)C#N
Structure:
CAS RN: 107560-67-8
CAS Name: (3-hexadecoxy-2-hydroxy-2-methylpropyl) 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: (3-hexadecoxy-2-hydroxy-2-methyl-propyl) 2-(trimethylammonio)ethyl phosphate
IUPAC Name: (3-hexadecoxy-2-hydroxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: (3-hexadecoxy-2-methyl-2-oxidanyl-propyl) 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C25H54NO6P
MOLECULAR WEIGHT: 495.673121
SMILES: CCCCCCCCCCCCCCCCOCC(C)(COP(=O)([O-])OCC[N+](C)(C)C)O
Structure:
CAS RN: 123123-41-1
CAS Name: (3S,8S,9S,10R,13S,14S,16R)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methyl-2-piperidinyl]ethyl]-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,16R)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methyl-2-piperidyl]ethyl]-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,16R)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-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,16R)-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
MOLECULAR FORMULA: C27H45NO2
MOLECULAR WEIGHT: 415.6517
SMILES: C[C@@H]1CC[C@@H](NC1)[C@@H](C)C2[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: 123090-43-7
CAS Name: N-(6-oxohexyl)acetamide
OPENEYE Name: N-(6-oxohexyl)acetamide
IUPAC Name: N-(6-oxohexyl)acetamide
SYSTEMATIC NAME: N-(6-oxidanylidenehexyl)ethanamide
MOLECULAR FORMULA: C8H15NO2
MOLECULAR WEIGHT: 157.2102
SMILES: CC(=O)NCCCCCC=O
Structure:
CAS RN: 107550-66-3
CAS Name: 3-(7,8-dimethoxy-1-phenyl-1,2-dihydro-3-benzazepin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-propanamine hydrochloride
OPENEYE Name: 3-(7,8-dimethoxy-1-phenyl-1,2-dihydro-3-benzazepin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-propan-1-amine hydrochloride
IUPAC Name: 3-(7,8-dimethoxy-1-phenyl-1,2-dihydro-3-benzazepin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine hydrochloride
SYSTEMATIC NAME: 3-(7,8-dimethoxy-1-phenyl-1,2-dihydro-3-benzazepin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-propan-1-amine hydrochloride
MOLECULAR FORMULA: C32H41ClN2O4
MOLECULAR WEIGHT: 553.13194
SMILES: CN(CCCN1CC(C2=CC(=C(C=C2C=C1)OC)OC)C3=CC=CC=C3)CCC4=CC(=C(C=C4)OC)OC.Cl
Structure:
CAS RN: 123067-53-8
CAS Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
OPENEYE Name: (4S)-4-amino-5-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SYSTEMATIC NAME: (4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl
MOLECULAR FORMULA: C36H51N7O8S
MOLECULAR WEIGHT: 741.89724
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)N
Structure:
CAS RN: 123065-56-5
CAS Name: 6-hydroxy-6-methyl-3-heptanone
OPENEYE Name: 6-hydroxy-6-methyl-heptan-3-one
IUPAC Name: 6-hydroxy-6-methylheptan-3-one
SYSTEMATIC NAME: 6-methyl-6-oxidanyl-heptan-3-one
MOLECULAR FORMULA: C8H16O2
MOLECULAR WEIGHT: 144.21144
SMILES: CCC(=O)CCC(C)(C)O
Structure:
CAS RN: 107550-41-4
CAS Name: 7-hydroxy-2-(2-oxanylamino)-3H-purin-6-one
OPENEYE Name: 7-hydroxy-2-(tetrahydropyran-2-ylamino)-3H-purin-6-one
IUPAC Name: 7-hydroxy-2-(oxan-2-ylamino)-3H-purin-6-one
SYSTEMATIC NAME: 2-(oxan-2-ylamino)-7-oxidanyl-3H-purin-6-one
MOLECULAR FORMULA: C10H13N5O3
MOLECULAR WEIGHT: 251.24192
SMILES: C1CCOC(C1)NC2=NC(=O)C3=C(N2)N=CN3O
Structure:
CAS RN: 123050-23-7
CAS Name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]oxane-2,3,5-triol
OPENEYE Name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,5-triol
IUPAC Name: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SYSTEMATIC NAME: (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2,3,5-triol
MOLECULAR FORMULA: C12H22O11
MOLECULAR WEIGHT: 342.29648
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
Structure:
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