CAS RN: 23666-94-6
CAS Name: acetic acid (1,2,4-trimethyl-6-oxo-1-cyclohexa-2,4-dienyl) ester
OPENEYE Name: (1,2,4-trimethyl-6-oxo-cyclohexa-2,4-dien-1-yl) acetate
IUPAC Name: (1,2,4-trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SYSTEMATIC NAME: (1,2,4-trimethyl-6-oxidanylidene-cyclohexa-2,4-dien-1-yl) ethanoate
MOLECULAR FORMULA: C11H14O3
MOLECULAR WEIGHT: 194.22706
SMILES: CC1=CC(=O)C(C(=C1)C)(C)OC(=O)C
Structure:
CAS RN: 5443-62-9
CAS Name: 1-hydroxy-3-methyl-4-pyridinimine
OPENEYE Name: 1-hydroxy-3-methyl-pyridin-4-imine
IUPAC Name: 1-hydroxy-3-methylpyridin-4-imine
SYSTEMATIC NAME: 3-methyl-1-oxidanyl-pyridin-4-imine
MOLECULAR FORMULA: C6H8N2O
MOLECULAR WEIGHT: 124.14052
SMILES: CC1=CN(C=CC1=N)O
Structure:
CAS RN: 119237-62-6
CAS Name: methanesulfonic acid [(4R,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl ester
OPENEYE Name: [(4R,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
IUPAC Name: [(4R,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SYSTEMATIC NAME: [(4R,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
MOLECULAR FORMULA: C9H18O8S2
MOLECULAR WEIGHT: 318.36442
SMILES: CC1(O[C@@H]([C@H](O1)COS(=O)(=O)C)COS(=O)(=O)C)C
Structure:
CAS RN: 476-71-1
CAS Name: methanesulfonic acid [(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl ester
OPENEYE Name: [(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
IUPAC Name: [(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SYSTEMATIC NAME: [(4S,5R)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
MOLECULAR FORMULA: C9H18O8S2
MOLECULAR WEIGHT: 318.36442
SMILES: CC1(O[C@@H]([C@@H](O1)COS(=O)(=O)C)COS(=O)(=O)C)C
Structure:
CAS RN: 6952-16-5
CAS Name: 2-acetamido-2-[(5-amino-1H-indol-3-yl)methyl]propanedioic acid diethyl ester
OPENEYE Name: diethyl 2-acetamido-2-[(5-amino-1H-indol-3-yl)methyl]propanedioate
IUPAC Name: diethyl 2-acetamido-2-[(5-amino-1H-indol-3-yl)methyl]propanedioate
SYSTEMATIC NAME: diethyl 2-acetamido-2-[(5-azanyl-1H-indol-3-yl)methyl]propanedioate
MOLECULAR FORMULA: C18H23N3O5
MOLECULAR WEIGHT: 361.39232
SMILES: CCOC(=O)C(CC1=CNC2=C1C=C(C=C2)N)(C(=O)OCC)NC(=O)C
Structure:
CAS RN: 1236-00-6
CAS Name: (8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
OPENEYE Name: (8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC Name: (8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8S,9S,10S,13S,14S,17R)-17-ethynyl-13-methyl-10,17-bis(oxidanyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C20H26O3
MOLECULAR WEIGHT: 314.41864
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O
Structure:
CAS RN: 103620-33-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C26H31NO
MOLECULAR WEIGHT: 373.53044
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC5=CC6=CC=CC=C6N=C54)C)O
Structure:
CAS RN: 93981-08-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H30O2
MOLECULAR WEIGHT: 314.4617
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@H]([C@@]45[C@@]3(CCC4C5)C)O
Structure:
CAS RN: 7253-33-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H30O2
MOLECULAR WEIGHT: 314.4617
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C[C@H]([C@@]45[C@@]3(CCC4C5)C)O
Structure:
CAS RN: 106128-91-0
CAS Name: 1-chloro-4-(2,2-dichloro-1-phenylethyl)benzene
OPENEYE Name: 1-chloro-4-(2,2-dichloro-1-phenyl-ethyl)benzene
IUPAC Name: 1-chloro-4-(2,2-dichloro-1-phenylethyl)benzene
SYSTEMATIC NAME: 1-[2,2-bis(chloranyl)-1-phenyl-ethyl]-4-chloranyl-benzene
MOLECULAR FORMULA: C14H11Cl3
MOLECULAR WEIGHT: 285.59614
SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl
Structure:
CAS RN: 27430-80-4
CAS Name: (2,2-dichloro-1-phenylethyl)benzene
OPENEYE Name: (2,2-dichloro-1-phenyl-ethyl)benzene
IUPAC Name: (2,2-dichloro-1-phenylethyl)benzene
SYSTEMATIC NAME: [2,2-bis(chloranyl)-1-phenyl-ethyl]benzene
MOLECULAR FORMULA: C14H12Cl2
MOLECULAR WEIGHT: 251.15108
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(Cl)Cl
Structure:
CAS RN: 66860-80-8
CAS Name: acetic acid [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
OPENEYE Name: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
IUPAC Name: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SYSTEMATIC NAME: [(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate
MOLECULAR FORMULA: C21H34O2
MOLECULAR WEIGHT: 318.49346
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
Structure:
CAS RN: 88144-73-4
CAS Name: acetic acid [2-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3-acetyloxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3-acetoxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
IUPAC Name: [2-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3-acetyloxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C25H38O6
MOLECULAR WEIGHT: 434.56562
SMILES: CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C
Structure:
CAS RN: 1116-45-6
CAS Name: hexadecanoic acid [3-hexadecoxy-2-(1-oxohexadecoxy)propyl] ester
OPENEYE Name: (2-hexadecanoyloxy-3-hexadecoxy-propyl) hexadecanoate
IUPAC Name: (2-hexadecanoyloxy-3-hexadecoxypropyl) hexadecanoate
SYSTEMATIC NAME: (2-hexadecanoyloxy-3-hexadecoxy-propyl) hexadecanoate
MOLECULAR FORMULA: C51H100O5
MOLECULAR WEIGHT: 793.3367
SMILES: CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Structure:
CAS RN: 923-71-7
CAS Name: N-(2,4-dimethylpentan-3-ylideneamino)-2,4-dinitroaniline
OPENEYE Name: N-[(1-isopropyl-2-methyl-propylidene)amino]-2,4-dinitro-aniline
IUPAC Name: N-(2,4-dimethylpentan-3-ylideneamino)-2,4-dinitroaniline
SYSTEMATIC NAME: N-(2,4-dimethylpentan-3-ylideneamino)-2,4-dinitro-aniline
MOLECULAR FORMULA: C13H18N4O4
MOLECULAR WEIGHT: 294.30642
SMILES: CC(C)C(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(C)C
Structure:
CAS RN: 22965-63-5
CAS Name: 1,1-bis(2-chloroethyl)-3-phenylurea
OPENEYE Name: 1,1-bis(2-chloroethyl)-3-phenyl-urea
IUPAC Name: 1,1-bis(2-chloroethyl)-3-phenylurea
SYSTEMATIC NAME: 1,1-bis(2-chloroethyl)-3-phenyl-urea
MOLECULAR FORMULA: C11H14Cl2N2O
MOLECULAR WEIGHT: 261.14766
SMILES: C1=CC=C(C=C1)NC(=O)N(CCCl)CCCl
Structure:
CAS RN: 57-87-4
CAS Name: 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: 10,13-dimethyl-17-(1,4,5-trimethylhex-2-enyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C28H44O
MOLECULAR WEIGHT: 396.64836
SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Structure:
CAS RN: 51-43-4
CAS Name: 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
OPENEYE Name: 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
IUPAC Name: 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SYSTEMATIC NAME: 4-[(1S)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
MOLECULAR FORMULA: C9H13NO3
MOLECULAR WEIGHT: 183.20442
SMILES: CNC[C@H](C1=CC(=C(C=C1)O)O)O
Structure:
CAS RN: 6961-74-6
CAS Name: 6-amino-4-(3,4-dichloroanilino)-5-nitroso-1H-pyrimidin-2-one
OPENEYE Name: 6-amino-4-(3,4-dichloroanilino)-5-nitroso-1H-pyrimidin-2-one
IUPAC Name: 6-amino-4-(3,4-dichloroanilino)-5-nitroso-1H-pyrimidin-2-one
SYSTEMATIC NAME: 6-azanyl-4-[(3,4-dichlorophenyl)amino]-5-nitroso-1H-pyrimidin-2-one
MOLECULAR FORMULA: C10H7Cl2N5O2
MOLECULAR WEIGHT: 300.10088
SMILES: C1=CC(=C(C=C1NC2=NC(=O)NC(=C2N=O)N)Cl)Cl
Structure:
CAS RN: 1618-45-7
CAS Name: 5-[(dimethylamino)methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
OPENEYE Name: 5-[(dimethylamino)methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
IUPAC Name: 5-[(dimethylamino)methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SYSTEMATIC NAME: 5-[(dimethylamino)methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
MOLECULAR FORMULA: C9H12N4O
MOLECULAR WEIGHT: 192.21778
SMILES: CN(C)CC1=CNC2=C1C(=O)N=CN2
Structure:
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