CAS RN: 20873-58-9
CAS Name: 2-amino-3-iodobenzoic acid
OPENEYE Name: 2-amino-3-iodo-benzoic acid
IUPAC Name: 2-amino-3-iodobenzoic acid
SYSTEMATIC NAME: 2-azanyl-3-iodanyl-benzoic acid
MOLECULAR FORMULA: C7H6INO2
MOLECULAR WEIGHT: 263.03251
SMILES: C1=CC(=C(C(=C1)I)N)C(=O)O
Structure:
CAS RN: 2899-07-2
CAS Name: 2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
OPENEYE Name: 2-[benzyloxycarbonyl(methyl)amino]-3-phenyl-propanoic acid
IUPAC Name: 2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SYSTEMATIC NAME: 2-[methyl(phenylmethoxycarbonyl)amino]-3-phenyl-propanoic acid
MOLECULAR FORMULA: C18H19NO4
MOLECULAR WEIGHT: 313.34776
SMILES: CN(C(CC1=CC=CC=C1)C(=O)O)C(=O)OCC2=CC=CC=C2
Structure:
CAS RN: 35733-58-5
CAS Name: acetic acid [10-formyl-3,5,14,16-tetrahydroxy-13-methyl-17-(6-oxo-3-pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] ester
OPENEYE Name: [10-formyl-3,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
IUPAC Name: [10-formyl-3,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SYSTEMATIC NAME: [10-methanoyl-13-methyl-3,5,14,16-tetrakis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] ethanoate
MOLECULAR FORMULA: C26H34O9
MOLECULAR WEIGHT: 490.54276
SMILES: CC(=O)OC1CC(CC2(C1(C3CCC4(C(C(CC4(C3CC2)O)O)C5=COC(=O)C=C5)C)C=O)O)O
Structure:
CAS RN: 30344-95-7
CAS Name: 3,14,16-trihydroxy-13-methyl-17-(6-oxo-3-pyranyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde
OPENEYE Name: 3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
IUPAC Name: 3,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SYSTEMATIC NAME: 13-methyl-3,14,16-tris(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
MOLECULAR FORMULA: C24H30O6
MOLECULAR WEIGHT: 414.4914
SMILES: CC12CCC3C(C1(CC(C2C4=COC(=O)C=C4)O)O)CCC5=CC(CCC35C=O)O
Structure:
CAS RN: 2545-00-8
CAS Name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
OPENEYE Name: 2-(4-hydroxyphenyl)chromane-3,5,7-triol
IUPAC Name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SYSTEMATIC NAME: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
MOLECULAR FORMULA: C15H14O5
MOLECULAR WEIGHT: 274.26866
SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
Structure:
CAS RN: 22733-60-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C22H30O3
MOLECULAR WEIGHT: 342.4718
SMILES: CC1=CC2=C(C3C4C(O2)(CCC5C4(CCCC5(C)C)CO3)C)C(=C1)O
Structure:
CAS RN: 33963-58-5
CAS Name: 5-butyl-2-methylpyridine; 2,4,6-trinitrophenol
OPENEYE Name: 5-butyl-2-methyl-pyridine; picric acid
IUPAC Name: 5-butyl-2-methylpyridine; 2,4,6-trinitrophenol
SYSTEMATIC NAME: 5-butyl-2-methyl-pyridine; 2,4,6-trinitrophenol
MOLECULAR FORMULA: C16H18N4O7
MOLECULAR WEIGHT: 378.33672
SMILES: CCCCC1=CN=C(C=C1)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 3222-48-8
CAS Name: 6-methyl-3-pyridinecarbonitrile
OPENEYE Name: 6-methylpyridine-3-carbonitrile
IUPAC Name: 6-methylpyridine-3-carbonitrile
SYSTEMATIC NAME: 6-methylpyridine-3-carbonitrile
MOLECULAR FORMULA: C7H6N2
MOLECULAR WEIGHT: 118.13594
SMILES: CC1=NC=C(C=C1)C#N
Structure:
CAS RN: 21684-59-3
CAS Name: 6-methyl-3-pyridinecarboxylic acid ethyl ester
OPENEYE Name: ethyl 6-methylpyridine-3-carboxylate
IUPAC Name: ethyl 6-methylpyridine-3-carboxylate
SYSTEMATIC NAME: ethyl 6-methylpyridine-3-carboxylate
MOLECULAR FORMULA: C9H11NO2
MOLECULAR WEIGHT: 165.18914
SMILES: CCOC(=O)C1=CN=C(C=C1)C
Structure:
CAS RN: 24148-86-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C20H25NO5
MOLECULAR WEIGHT: 359.4162
SMILES: CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Structure:
CAS RN: 103776-40-5
CAS Name: 1,4-diiodobicyclo[2.2.2]octane
OPENEYE Name: 1,4-diiodobicyclo[2.2.2]octane
IUPAC Name: 1,4-diiodobicyclo[2.2.2]octane
SYSTEMATIC NAME: 1,4-bis(iodanyl)bicyclo[2.2.2]octane
MOLECULAR FORMULA: C8H12I2
MOLECULAR WEIGHT: 361.98982
SMILES: C1CC2(CCC1(CC2)I)I
Structure:
CAS RN: 20357-70-4
CAS Name: 1,4-difluorobicyclo[2.2.2]octane
OPENEYE Name: 1,4-difluorobicyclo[2.2.2]octane
IUPAC Name: 1,4-difluorobicyclo[2.2.2]octane
SYSTEMATIC NAME: 1,4-bis(fluoranyl)bicyclo[2.2.2]octane
MOLECULAR FORMULA: C8H12F2
MOLECULAR WEIGHT: 146.177686
SMILES: C1CC2(CCC1(CC2)F)F
Structure:
CAS RN: 1125-40-2
CAS Name: 1,4-dichlorobicyclo[2.2.2]octane
OPENEYE Name: 1,4-dichlorobicyclo[2.2.2]octane
IUPAC Name: 1,4-dichlorobicyclo[2.2.2]octane
SYSTEMATIC NAME: 1,4-bis(chloranyl)bicyclo[2.2.2]octane
MOLECULAR FORMULA: C8H12Cl2
MOLECULAR WEIGHT: 179.08688
SMILES: C1CC2(CCC1(CC2)Cl)Cl
Structure:
CAS RN: 103776-39-2
CAS Name: 1,4-dibromobicyclo[2.2.2]octane
OPENEYE Name: 1,4-dibromobicyclo[2.2.2]octane
IUPAC Name: 1,4-dibromobicyclo[2.2.2]octane
SYSTEMATIC NAME: 1,4-bis(bromanyl)bicyclo[2.2.2]octane
MOLECULAR FORMULA: C8H12Br2
MOLECULAR WEIGHT: 267.98888
SMILES: C1CC2(CCC1(CC2)Br)Br
Structure:
CAS RN: 57269-19-9
CAS Name: 1,1-dichloro-2,2-diethylcyclopropane
OPENEYE Name: 1,1-dichloro-2,2-diethyl-cyclopropane
IUPAC Name: 1,1-dichloro-2,2-diethylcyclopropane
SYSTEMATIC NAME: 1,1-bis(chloranyl)-2,2-diethyl-cyclopropane
MOLECULAR FORMULA: C7H12Cl2
MOLECULAR WEIGHT: 167.07618
SMILES: CCC1(CC1(Cl)Cl)CC
Structure:
CAS RN: 82774-61-6
CAS Name: acetic acid (3-oxo-5-bicyclo[2.2.1]heptanyl)methyl ester
OPENEYE Name: (6-oxonorbornan-2-yl)methyl acetate
IUPAC Name: (3-oxo-5-bicyclo[2.2.1]heptanyl)methyl acetate
SYSTEMATIC NAME: (3-oxidanylidene-5-bicyclo[2.2.1]heptanyl)methyl ethanoate
MOLECULAR FORMULA: C10H14O3
MOLECULAR WEIGHT: 182.21636
SMILES: CC(=O)OCC1CC2CC1C(=O)C2
Structure:
CAS RN: 94253-98-2
CAS Name: N-(7-bicyclo[2.2.1]heptanylideneamino)-2,4-dinitroaniline
OPENEYE Name: 2,4-dinitro-N-(norbornan-7-ylideneamino)aniline
IUPAC Name: N-(7-bicyclo[2.2.1]heptanylideneamino)-2,4-dinitroaniline
SYSTEMATIC NAME: N-(7-bicyclo[2.2.1]heptanylideneamino)-2,4-dinitro-aniline
MOLECULAR FORMULA: C13H14N4O4
MOLECULAR WEIGHT: 290.27466
SMILES: C1CC2CCC1C2=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 1785-10-0
CAS Name: N-(3-bicyclo[3.1.0]hexanylideneamino)-2,4-dinitroaniline
OPENEYE Name: N-(3-bicyclo[3.1.0]hexanylideneamino)-2,4-dinitro-aniline
IUPAC Name: N-(3-bicyclo[3.1.0]hexanylideneamino)-2,4-dinitroaniline
SYSTEMATIC NAME: N-(3-bicyclo[3.1.0]hexanylideneamino)-2,4-dinitro-aniline
MOLECULAR FORMULA: C12H12N4O4
MOLECULAR WEIGHT: 276.24808
SMILES: C1C2C1CC(=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C2
Structure:
CAS RN: 7153-60-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H10O3
MOLECULAR WEIGHT: 178.1846
SMILES: CC12C3CC(C1C(=O)OC2=O)C=C3
Structure:
CAS RN: 53228-22-1
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H10O3
MOLECULAR WEIGHT: 178.1846
SMILES: CC12C3CC(C1C(=O)OC2=O)C=C3
Structure:
CAS RN: 16137-62-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H46O
MOLECULAR WEIGHT: 386.65354
SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C4CC45C3(CCC(C5)O)C)C
Structure:
CAS RN: 20209-82-9
CAS Name: [3a,5b-dimethyl-3-(6-methylheptan-2-yl)-1,2,3,4,5,5a,6,7,8,10,10a,10b-dodecahydrocyclopenta[a]fluoren-10-yl]methanol
OPENEYE Name: [3-(1,5-dimethylhexyl)-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,10,10a,10b-dodecahydrocyclopenta[a]fluoren-10-yl]methanol
IUPAC Name: [3a,5b-dimethyl-3-(6-methylheptan-2-yl)-1,2,3,4,5,5a,6,7,8,10,10a,10b-dodecahydrocyclopenta[a]fluoren-10-yl]methanol
SYSTEMATIC NAME: [3a,5b-dimethyl-3-(6-methylheptan-2-yl)-1,2,3,4,5,5a,6,7,8,10,10a,10b-dodecahydrocyclopenta[a]fluoren-10-yl]methanol
MOLECULAR FORMULA: C27H46O
MOLECULAR WEIGHT: 386.65354
SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C4=CCCCC34C)CO)C
Structure:
CAS RN: 2867-93-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C28H48O
MOLECULAR WEIGHT: 400.68012
SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)OC)C
Structure:
CAS RN: 465-54-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C27H46O
MOLECULAR WEIGHT: 386.65354
SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C45C3(CCC4C5)C)O)C
Structure:
CAS RN: 1420-49-1
CAS Name: 10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
OPENEYE Name: 10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
IUPAC Name: 10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SYSTEMATIC NAME: 10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
MOLECULAR FORMULA: C19H24O2
MOLECULAR WEIGHT: 284.39266
SMILES: CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC=C4)C
Structure:
CAS RN: 61014-91-3
CAS Name: 2-cyclopentylbutanedioic acid
OPENEYE Name: 2-cyclopentylbutanedioic acid
IUPAC Name: 2-cyclopentylbutanedioic acid
SYSTEMATIC NAME: 2-cyclopentylbutanedioic acid
MOLECULAR FORMULA: C9H14O4
MOLECULAR WEIGHT: 186.20506
SMILES: C1CCC(C1)C(CC(=O)O)C(=O)O
Structure:
CAS RN: 18130-30-8
CAS Name: 2-(prop-2-ynoxymethyl)oxirane
OPENEYE Name: 2-(prop-2-ynoxymethyl)oxirane
IUPAC Name: 2-(prop-2-ynoxymethyl)oxirane
SYSTEMATIC NAME: 2-(prop-2-ynoxymethyl)oxirane
MOLECULAR FORMULA: C6H8O2
MOLECULAR WEIGHT: 112.12652
SMILES: C#CCOCC1CO1
Structure:
CAS RN: 4830-05-1
CAS Name: 3,3-dimethyl-2-oxanone
OPENEYE Name: 3,3-dimethyltetrahydropyran-2-one
IUPAC Name: 3,3-dimethyloxan-2-one
SYSTEMATIC NAME: 3,3-dimethyloxan-2-one
MOLECULAR FORMULA: C7H12O2
MOLECULAR WEIGHT: 128.16898
SMILES: CC1(CCCOC1=O)C
Structure:
CAS RN: 72828-93-4
CAS Name: 3-(2-cyclohexylethyl)undecylcyclohexane
OPENEYE Name: 3-(2-cyclohexylethyl)undecylcyclohexane
IUPAC Name: 3-(2-cyclohexylethyl)undecylcyclohexane
SYSTEMATIC NAME: 3-(2-cyclohexylethyl)undecylcyclohexane
MOLECULAR FORMULA: C25H48
MOLECULAR WEIGHT: 348.64862
SMILES: CCCCCCCCC(CCC1CCCCC1)CCC2CCCCC2
Structure:
CAS RN: 42022-47-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H20N4O5
MOLECULAR WEIGHT: 348.3538
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)NC)OC)N4)N
Structure:
CAS RN: 42021-83-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H24N4O6
MOLECULAR WEIGHT: 392.40636
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)NCCO)OC)N4C)N
Structure:
CAS RN: 21063-87-6
CAS Name: carbamic acid (2-acetamido-6-anilino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl ester
OPENEYE Name: (2-acetamido-6-anilino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
IUPAC Name: (2-acetamido-6-anilino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
SYSTEMATIC NAME: [2-acetamido-7-methyl-3-oxidanyl-5,8-bis(oxidanylidene)-6-phenylazanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
MOLECULAR FORMULA: C22H22N4O6
MOLECULAR WEIGHT: 438.43328
SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC(C(C3=C2COC(=O)N)O)NC(=O)C)NC4=CC=CC=C4
Structure:
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