CAS RN: 26749-88-2
CAS Name: acetic acid 11-oxabicyclo[4.4.1]undecan-6-yl ester
OPENEYE Name: 11-oxabicyclo[4.4.1]undecan-6-yl acetate
IUPAC Name: 11-oxabicyclo[4.4.1]undecan-6-yl acetate
SYSTEMATIC NAME: 11-oxabicyclo[4.4.1]undecan-6-yl ethanoate
MOLECULAR FORMULA: C12H20O3
MOLECULAR WEIGHT: 212.2854
SMILES: CC(=O)OC12CCCCC(O1)CCCC2
Structure:
CAS RN: 23504-31-6
CAS Name: 4-(4-oxocyclohexyl)-1-cyclohexanone
OPENEYE Name: 4-(4-oxocyclohexyl)cyclohexanone
IUPAC Name: 4-(4-oxocyclohexyl)cyclohexan-1-one
SYSTEMATIC NAME: 4-(4-oxidanylidenecyclohexyl)cyclohexan-1-one
MOLECULAR FORMULA: C12H18O2
MOLECULAR WEIGHT: 194.27012
SMILES: C1CC(=O)CCC1C2CCC(=O)CC2
Structure:
CAS RN: 29823-21-0
CAS Name: 8-bromooctanoic acid ethyl ester
OPENEYE Name: ethyl 8-bromooctanoate
IUPAC Name: ethyl 8-bromooctanoate
SYSTEMATIC NAME: ethyl 8-bromanyloctanoate
MOLECULAR FORMULA: C10H19BrO2
MOLECULAR WEIGHT: 251.16066
SMILES: CCOC(=O)CCCCCCCBr
Structure:
CAS RN: 2040-14-4
CAS Name: 1-(2-methylphenyl)-1-propanone
OPENEYE Name: 1-(o-tolyl)propan-1-one
IUPAC Name: 1-(2-methylphenyl)propan-1-one
SYSTEMATIC NAME: 1-(2-methylphenyl)propan-1-one
MOLECULAR FORMULA: C10H12O
MOLECULAR WEIGHT: 148.20168
SMILES: CCC(=O)C1=CC=CC=C1C
Structure:
CAS RN: 94503-95-4
CAS Name: 5-cyclohexyl-1,3,5-dithiazinane
OPENEYE Name: 5-cyclohexyl-1,3,5-dithiazinane
IUPAC Name: 5-cyclohexyl-1,3,5-dithiazinane
SYSTEMATIC NAME: 5-cyclohexyl-1,3,5-dithiazinane
MOLECULAR FORMULA: C9H17NS2
MOLECULAR WEIGHT: 203.36798
SMILES: C1CCC(CC1)N2CSCSC2
Structure:
CAS RN: 18163-42-3
CAS Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine; 2,4,6-trinitrophenol
OPENEYE Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine; picric acid
IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine; 2,4,6-trinitrophenol
SYSTEMATIC NAME: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine; 2,4,6-trinitrophenol
MOLECULAR FORMULA: C15H20N4O7
MOLECULAR WEIGHT: 368.3419
SMILES: C1CCN2CCCCC2C1.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 566-19-8
CAS Name: 1,1,1-trichloro-3-(6-methyl-2-pyridinyl)-2-propanol
OPENEYE Name: 1,1,1-trichloro-3-(6-methyl-2-pyridyl)propan-2-ol
IUPAC Name: 1,1,1-trichloro-3-(6-methylpyridin-2-yl)propan-2-ol
SYSTEMATIC NAME: 1,1,1-tris(chloranyl)-3-(6-methylpyridin-2-yl)propan-2-ol
MOLECULAR FORMULA: C9H10Cl3NO
MOLECULAR WEIGHT: 254.5408
SMILES: CC1=NC(=CC=C1)CC(C(Cl)(Cl)Cl)O
Structure:
CAS RN: 5882-03-1
CAS Name: acetic acid [(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[(ethylthio)-oxomethyl]amino]-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: [(3R,5S,8R,9S,10S,13S,14S,17S)-3-(ethylsulfanylcarbonylamino)-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: [(3R,5S,8R,9S,10S,13S,14S,17S)-3-(ethylsulfanylcarbonylamino)-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: [(3R,5S,8R,9S,10S,13S,14S,17S)-3-(ethylsulfanylcarbonylamino)-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: C24H39NO3S
MOLECULAR WEIGHT: 421.63636
SMILES: CCSC(=O)N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C)C
Structure:
CAS RN: 57635-62-8
CAS Name: (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
OPENEYE Name: (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
IUPAC Name: (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
SYSTEMATIC NAME: (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
MOLECULAR FORMULA: C23H25NO4
MOLECULAR WEIGHT: 379.4489
SMILES: COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@@H]3O)C5=CC(=C(C=C52)OC)OC
Structure:
CAS RN: 13042-02-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H20O7
MOLECULAR WEIGHT: 360.3579
SMILES: CC(=C)C(=O)O[C@H]1CC2=C[C@@H](CC3(C(O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O
Structure:
CAS RN: 13017-11-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H20O7
MOLECULAR WEIGHT: 360.3579
SMILES: CC(=C)C(=O)O[C@H]1CC2=C[C@@H](CC3(C(O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O
Structure:
CAS RN: 52225-08-8
CAS Name: 5-(2-amino-6-methoxy-9-purinyl)-2-(hydroxymethyl)-3-oxolanol
OPENEYE Name: 5-(2-amino-6-methoxy-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
IUPAC Name: 5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SYSTEMATIC NAME: 5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
MOLECULAR FORMULA: C11H15N5O4
MOLECULAR WEIGHT: 281.2679
SMILES: COC1=NC(=NC2=C1N=CN2C3CC(C(O3)CO)O)N
Structure:
CAS RN: 1217-89-6
CAS Name: 1-(phenylmethyl)indole-2,3-dione
OPENEYE Name: 1-benzylindoline-2,3-dione
IUPAC Name: 1-benzylindole-2,3-dione
SYSTEMATIC NAME: 1-(phenylmethyl)indole-2,3-dione
MOLECULAR FORMULA: C15H11NO2
MOLECULAR WEIGHT: 237.25334
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)C2=O
Structure:
CAS RN: 27021-44-9
CAS Name: (8R,9S,13S,14S,16S,17R)-3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
OPENEYE Name: (8R,9S,13S,14S,16S,17R)-3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
IUPAC Name: (8R,9S,13S,14S,16S,17R)-3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
SYSTEMATIC NAME: (8R,9S,13S,14S,16S,17R)-3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
MOLECULAR FORMULA: C20H28O3
MOLECULAR WEIGHT: 316.43452
SMILES: CCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)C[C@@H]([C@@H]4O)O)C
Structure:
CAS RN: 14171-36-9
CAS Name: [6-(ethylthio)-9-purinyl]methanol
OPENEYE Name: (6-ethylsulfanylpurin-9-yl)methanol
IUPAC Name: (6-ethylsulfanylpurin-9-yl)methanol
SYSTEMATIC NAME: (6-ethylsulfanylpurin-9-yl)methanol
MOLECULAR FORMULA: C8H10N4OS
MOLECULAR WEIGHT: 210.2562
SMILES: CCSC1=NC=NC2=C1N=CN2CO
Structure:
CAS RN: 14171-85-8
CAS Name: [6-(propylthio)-9-purinyl]methanol
OPENEYE Name: (6-propylsulfanylpurin-9-yl)methanol
IUPAC Name: (6-propylsulfanylpurin-9-yl)methanol
SYSTEMATIC NAME: (6-propylsulfanylpurin-9-yl)methanol
MOLECULAR FORMULA: C9H12N4OS
MOLECULAR WEIGHT: 224.28278
SMILES: CCCSC1=NC=NC2=C1N=CN2CO
Structure:
CAS RN: 141731-75-1
CAS Name: N-butylcarbamic acid [6-(propylthio)-9-purinyl]methyl ester
OPENEYE Name: (6-propylsulfanylpurin-9-yl)methyl N-butylcarbamate
IUPAC Name: (6-propylsulfanylpurin-9-yl)methyl N-butylcarbamate
SYSTEMATIC NAME: (6-propylsulfanylpurin-9-yl)methyl N-butylcarbamate
MOLECULAR FORMULA: C14H21N5O2S
MOLECULAR WEIGHT: 323.41384
SMILES: CCCCNC(=O)OCN1C=NC2=C1N=CN=C2SCCC
Structure:
CAS RN: 1529-48-2
CAS Name: 1-(1-aziridinyl)-2-(3,4,5-trimethoxyphenyl)ethanone
OPENEYE Name: 1-(aziridin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
IUPAC Name: 1-(aziridin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
SYSTEMATIC NAME: 1-(aziridin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
MOLECULAR FORMULA: C13H17NO4
MOLECULAR WEIGHT: 251.27838
SMILES: COC1=CC(=CC(=C1OC)OC)CC(=O)N2CC2
Structure:
CAS RN: 40915-22-8
CAS Name: 1-iodo-4-(4-iodophenyl)sulfonylbenzene
OPENEYE Name: 1-iodo-4-(4-iodophenyl)sulfonyl-benzene
IUPAC Name: 1-iodo-4-(4-iodophenyl)sulfonylbenzene
SYSTEMATIC NAME: 1-iodanyl-4-(4-iodophenyl)sulfonyl-benzene
MOLECULAR FORMULA: C12H8I2O2S
MOLECULAR WEIGHT: 470.06466
SMILES: C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)I)I
Structure:
CAS RN: 41240-95-3
CAS Name: 1-iodo-4-(4-iodophenyl)sulfonylbenzene
OPENEYE Name: 1-iodo-4-(4-iodophenyl)sulfonyl-benzene
IUPAC Name: 1-iodo-4-(4-iodophenyl)sulfonylbenzene
SYSTEMATIC NAME: 1-iodanyl-4-(4-iodophenyl)sulfonyl-benzene
MOLECULAR FORMULA: C12H8I2O2S
MOLECULAR WEIGHT: 470.06466
SMILES: C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)I)I
Structure:
CAS RN: 4931-18-4
CAS Name: 8-methyl-[1,2,4]triazolo[1,5-a]pyridine
OPENEYE Name: 8-methyl-[1,2,4]triazolo[1,5-a]pyridine
IUPAC Name: 8-methyl-[1,2,4]triazolo[1,5-a]pyridine
SYSTEMATIC NAME: 8-methyl-[1,2,4]triazolo[1,5-a]pyridine
MOLECULAR FORMULA: C7H7N3
MOLECULAR WEIGHT: 133.15058
SMILES: CC1=CC=CN2C1=NC=N2
Structure:
CAS RN: 13838-36-3
CAS Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
OPENEYE Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
IUPAC Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
SYSTEMATIC NAME: N'-[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]benzohydrazide
MOLECULAR FORMULA: C10H7Cl2N5O
MOLECULAR WEIGHT: 284.10148
SMILES: C1=CC=C(C=C1)C(=O)NNC2=NC(=NC(=N2)Cl)Cl
Structure:
CAS RN: 13880-89-2
CAS Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
OPENEYE Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
IUPAC Name: N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzohydrazide
SYSTEMATIC NAME: N'-[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]benzohydrazide
MOLECULAR FORMULA: C10H7Cl2N5O
MOLECULAR WEIGHT: 284.10148
SMILES: C1=CC=C(C=C1)C(=O)NNC2=NC(=NC(=N2)Cl)Cl
Structure:
CAS RN: 60669-47-8
CAS Name: 1,4-dimethyl-2,3,5-trinitrobenzene
OPENEYE Name: 1,4-dimethyl-2,3,5-trinitro-benzene
IUPAC Name: 1,4-dimethyl-2,3,5-trinitrobenzene
SYSTEMATIC NAME: 1,4-dimethyl-2,3,5-trinitro-benzene
MOLECULAR FORMULA: C8H7N3O6
MOLECULAR WEIGHT: 241.15768
SMILES: CC1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]
Structure:
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