CAS RN: 30450-62-5
CAS Name: 2,4-dichloro-6-methylpyrido[3,2-d]pyrimidine
OPENEYE Name: 2,4-dichloro-6-methyl-pyrido[3,2-d]pyrimidine
IUPAC Name: 2,4-dichloro-6-methylpyrido[3,2-d]pyrimidine
SYSTEMATIC NAME: 2,4-bis(chloranyl)-6-methyl-pyrido[3,2-d]pyrimidine
MOLECULAR FORMULA: C8H5Cl2N3
MOLECULAR WEIGHT: 214.0514
SMILES: CC1=NC2=C(C=C1)N=C(N=C2Cl)Cl
Structure:
CAS RN: 90978-91-9
CAS Name: 2-[3-(1-hydroxyiminoethyl)-2,2-dimethylcyclobutyl]acetic acid
OPENEYE Name: 2-[3-(N-hydroxy-C-methyl-carbonimidoyl)-2,2-dimethyl-cyclobutyl]acetic acid
IUPAC Name: 2-[3-(N-hydroxy-C-methylcarbonimidoyl)-2,2-dimethylcyclobutyl]acetic acid
SYSTEMATIC NAME: 2-[2,2-dimethyl-3-(C-methyl-N-oxidanyl-carbonimidoyl)cyclobutyl]ethanoic acid
MOLECULAR FORMULA: C10H17NO3
MOLECULAR WEIGHT: 199.24688
SMILES: CC(=NO)C1CC(C1(C)C)CC(=O)O
Structure:
CAS RN: 45741-61-5
CAS Name: 2-propylidenepropanedioic acid
OPENEYE Name: 2-propylidenepropanedioic acid
IUPAC Name: 2-propylidenepropanedioic acid
SYSTEMATIC NAME: 2-propylidenepropanedioic acid
MOLECULAR FORMULA: C6H8O4
MOLECULAR WEIGHT: 144.12532
SMILES: CCC=C(C(=O)O)C(=O)O
Structure:
CAS RN: 87479-20-7
CAS Name: 3,5-diimino-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,7-diamine
OPENEYE Name: 3,5-diimino-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,7-diamine
IUPAC Name: 3,5-diimino-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,7-diamine
SYSTEMATIC NAME: 3,5-bis(azanylidene)-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,7-diamine
MOLECULAR FORMULA: C4H6N8
MOLECULAR WEIGHT: 166.14404
SMILES: C1(=NC(=N)N2N1C(=NC2=N)N)N
Structure:
CAS RN: 5048-64-6
CAS Name: 2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
OPENEYE Name: 2,2-dimethyl-1-(p-tolylsulfonyl)aziridine
IUPAC Name: 2,2-dimethyl-1-(4-methylphenyl)sulfonylaziridine
SYSTEMATIC NAME: 2,2-dimethyl-1-(4-methylphenyl)sulfonyl-aziridine
MOLECULAR FORMULA: C11H15NO2S
MOLECULAR WEIGHT: 225.3073
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC2(C)C
Structure:
CAS RN: 3317-61-1
CAS Name: 1-(4-ethylcyclohexyl)-3-(2-fluoroethyl)urea
OPENEYE Name: 1-(4-ethylcyclohexyl)-3-(2-fluoroethyl)urea
IUPAC Name: 1-(4-ethylcyclohexyl)-3-(2-fluoroethyl)urea
SYSTEMATIC NAME: 1-(4-ethylcyclohexyl)-3-(2-fluoranylethyl)urea
MOLECULAR FORMULA: C11H21FN2O
MOLECULAR WEIGHT: 216.295643
SMILES: CCC1CCC(CC1)NC(=O)NCCF
Structure:
CAS RN: 3477-97-2
CAS Name: 1-(2-chloroethyl)-3-(1,3-dithian-5-yl)urea
OPENEYE Name: 1-(2-chloroethyl)-3-(1,3-dithian-5-yl)urea
IUPAC Name: 1-(2-chloroethyl)-3-(1,3-dithian-5-yl)urea
SYSTEMATIC NAME: 1-(2-chloroethyl)-3-(1,3-dithian-5-yl)urea
MOLECULAR FORMULA: C7H13ClN2OS2
MOLECULAR WEIGHT: 240.77392
SMILES: C1C(CSCS1)NC(=O)NCCCl
Structure:
CAS RN: 33286-57-6
CAS Name: 1-(2-adamantyl)-3-(2-chloroethyl)urea
OPENEYE Name: 1-(2-adamantyl)-3-(2-chloroethyl)urea
IUPAC Name: 1-(2-adamantyl)-3-(2-chloroethyl)urea
SYSTEMATIC NAME: 1-(2-adamantyl)-3-(2-chloroethyl)urea
MOLECULAR FORMULA: C13H21ClN2O
MOLECULAR WEIGHT: 256.77164
SMILES: C1C2CC3CC1CC(C2)C3NC(=O)NCCCl
Structure:
CAS RN: 66307-51-5
CAS Name: 1-phenyl-3-(4-phenyl-1-piperazinyl)-2-propanol
OPENEYE Name: 1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
IUPAC Name: 1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
SYSTEMATIC NAME: 1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-ol
MOLECULAR FORMULA: C19H24N2O
MOLECULAR WEIGHT: 296.40666
SMILES: C1CN(CCN1CC(CC2=CC=CC=C2)O)C3=CC=CC=C3
Structure:
CAS RN: 28487-84-5
CAS Name: 4-[(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidine-2,6-dione
OPENEYE Name: 4-[(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidine-2,6-dione
IUPAC Name: 4-[(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidine-2,6-dione
SYSTEMATIC NAME: 4-[(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidine-2,6-dione
MOLECULAR FORMULA: C14H19N3O2
MOLECULAR WEIGHT: 261.31956
SMILES: CC1CCC2=C(C1)C(=NN2)CC3CC(=O)NC(=O)C3
Structure:
CAS RN: 28360-59-0
CAS Name: 4-[(5-methyl-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperidine-2,6-dione
OPENEYE Name: 4-[(5-methyl-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperidine-2,6-dione
IUPAC Name: 4-[(5-methyl-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperidine-2,6-dione
SYSTEMATIC NAME: 4-[(5-methyl-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]piperidine-2,6-dione
MOLECULAR FORMULA: C20H23N3O2
MOLECULAR WEIGHT: 337.41552
SMILES: CC1CCC2=C(C1)C(=NN2C3=CC=CC=C3)CC4CC(=O)NC(=O)C4
Structure:
CAS RN: 28360-61-4
CAS Name: 4-[(2-amino-8-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)methyl]piperidine-2,6-dione
OPENEYE Name: 4-[(2-amino-8-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)methyl]piperidine-2,6-dione
IUPAC Name: 4-[(2-amino-8-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)methyl]piperidine-2,6-dione
SYSTEMATIC NAME: 4-[(2-azanyl-8-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)methyl]piperidine-2,6-dione
MOLECULAR FORMULA: C15H20N4O2
MOLECULAR WEIGHT: 288.3449
SMILES: CC1CCCC2=C1N=C(N=C2CC3CC(=O)NC(=O)C3)N
Structure:
CAS RN: 67765-80-4
CAS Name: 1-(4-morpholinyl)-2-(3-nitrophenyl)ethanethione
OPENEYE Name: 1-morpholino-2-(3-nitrophenyl)ethanethione
IUPAC Name: 1-morpholin-4-yl-2-(3-nitrophenyl)ethanethione
SYSTEMATIC NAME: 1-morpholin-4-yl-2-(3-nitrophenyl)ethanethione
MOLECULAR FORMULA: C12H14N2O3S
MOLECULAR WEIGHT: 266.31616
SMILES: C1COCCN1C(=S)CC2=CC(=CC=C2)[N+](=O)[O-]
Structure:
CAS RN: 22849-77-0
CAS Name: 1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
OPENEYE Name: 1,4a-dimethyldecalin-2-one
IUPAC Name: 1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SYSTEMATIC NAME: 1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
MOLECULAR FORMULA: C12H20O
MOLECULAR WEIGHT: 180.2866
SMILES: CC1C2CCCCC2(CCC1=O)C
Structure:
CAS RN: 21789-50-4
CAS Name: 4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
OPENEYE Name: 4a-methyldecalin-2-ol
IUPAC Name: 4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SYSTEMATIC NAME: 4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
MOLECULAR FORMULA: C11H20O
MOLECULAR WEIGHT: 168.2759
SMILES: CC12CCCCC1CC(CC2)O
Structure:
CAS RN: 14937-56-5
CAS Name: 1,2,3,6,7,7a-hexahydroinden-5-one
OPENEYE Name: 1,2,3,6,7,7a-hexahydroinden-5-one
IUPAC Name: 1,2,3,6,7,7a-hexahydroinden-5-one
SYSTEMATIC NAME: 1,2,3,6,7,7a-hexahydroinden-5-one
MOLECULAR FORMULA: C9H12O
MOLECULAR WEIGHT: 136.19098
SMILES: C1CC2CCC(=O)C=C2C1
Structure:
CAS RN: 3230-48-6
CAS Name: 1,1,4a-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
OPENEYE Name: 1,1,4a-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
IUPAC Name: 1,1,4a-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
SYSTEMATIC NAME: 1,1,4a-trimethyl-2,3,4,5,6,7-hexahydronaphthalen-2-ol
MOLECULAR FORMULA: C13H22O
MOLECULAR WEIGHT: 194.31318
SMILES: CC1(C(CCC2(C1=CCCC2)C)O)C
Structure:
CAS RN: 28007-87-6
CAS Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-7-methyl-3H-purine-6,8-dione
OPENEYE Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3H-purine-6,8-dione
IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purine-6,8-dione
SYSTEMATIC NAME: 2-azanyl-9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-methyl-3H-purine-6,8-dione
MOLECULAR FORMULA: C11H15N5O6
MOLECULAR WEIGHT: 313.2667
SMILES: CN1C2=C(NC(=NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 28100-38-1
CAS Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-imino-1-methyl-7H-purin-8-one
OPENEYE Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-imino-1-methyl-7H-purin-8-one
IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-1-methyl-7H-purin-8-one
SYSTEMATIC NAME: 6-azanylidene-9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-7H-purin-8-one
MOLECULAR FORMULA: C11H15N5O5
MOLECULAR WEIGHT: 297.2673
SMILES: CN1C=NC2=C(C1=N)NC(=O)N2C3C(C(C(O3)CO)O)O
Structure:
CAS RN: 30311-49-0
CAS Name: 2,2,2-tris(1-aziridinyl)-N-[4-[[4-[4-(2-thiazolylsulfamoyl)phenyl]azophenyl]sulfamoyl]phenyl]acetamide
OPENEYE Name: 2,2,2-tris(aziridin-1-yl)-N-[4-[[4-[4-(thiazol-2-ylsulfamoyl)phenyl]azophenyl]sulfamoyl]phenyl]acetamide
IUPAC Name: 2,2,2-tris(aziridin-1-yl)-N-[4-[[4-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]sulfamoyl]phenyl]acetamide
SYSTEMATIC NAME: 2,2,2-tris(aziridin-1-yl)-N-[4-[[4-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]sulfamoyl]phenyl]ethanamide
MOLECULAR FORMULA: C29H29N9O5S3
MOLECULAR WEIGHT: 679.79286
SMILES: C1CN1C(C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5)(N6CC6)N7CC7
Structure:
CAS RN: 523-14-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H22N2O
MOLECULAR WEIGHT: 294.39078
SMILES: C1CC(=O)CC2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45
Structure:
CAS RN: 467-77-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H26N2O2
MOLECULAR WEIGHT: 338.44334
SMILES: CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Structure:
CAS RN: 6624-51-7
CAS Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-propyl-3,4-dihydro-1H-isoquinoline
OPENEYE Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-propyl-3,4-dihydro-1H-isoquinoline
IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-propyl-3,4-dihydro-1H-isoquinoline
SYSTEMATIC NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-propyl-3,4-dihydro-1H-isoquinoline
MOLECULAR FORMULA: C23H31NO4
MOLECULAR WEIGHT: 385.49654
SMILES: CCCN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
Structure:
CAS RN: 25776-06-1
CAS Name: 3-(1,3-benzodioxol-5-yl)-7-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
OPENEYE Name: 3-(1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
IUPAC Name: 3-(1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
SYSTEMATIC NAME: 3-(1,3-benzodioxol-5-yl)-7-[6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-chromen-4-one
MOLECULAR FORMULA: C28H30O14
MOLECULAR WEIGHT: 590.5294
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O
Structure:
CAS RN: 78494-41-4
CAS Name: acetic acid [acetyloxy-(2-chloro-4-nitrophenyl)methyl] ester
OPENEYE Name: [acetoxy-(2-chloro-4-nitro-phenyl)methyl] acetate
IUPAC Name: [acetyloxy-(2-chloro-4-nitrophenyl)methyl] acetate
SYSTEMATIC NAME: [acetyloxy-(2-chloranyl-4-nitro-phenyl)methyl] ethanoate
MOLECULAR FORMULA: C11H10ClNO6
MOLECULAR WEIGHT: 287.6532
SMILES: CC(=O)OC(C1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(=O)C
Structure:
CAS RN: 51591-52-7
CAS Name: 1,3-dimethyl-7-pyrazolo[4,3-d]pyrimidinamine
OPENEYE Name: 1,3-dimethylpyrazolo[4,3-d]pyrimidin-7-amine
IUPAC Name: 1,3-dimethylpyrazolo[4,3-d]pyrimidin-7-amine
SYSTEMATIC NAME: 1,3-dimethylpyrazolo[4,3-d]pyrimidin-7-amine
MOLECULAR FORMULA: C7H9N5
MOLECULAR WEIGHT: 163.17986
SMILES: CC1=NN(C2=C1N=CN=C2N)C
Structure:
CAS RN: 14544-45-7
CAS Name: 4-nitro-2H-triazole
OPENEYE Name: 4-nitro-2H-triazole
IUPAC Name: 4-nitro-2H-triazole
SYSTEMATIC NAME: 4-nitro-2H-1,2,3-triazole
MOLECULAR FORMULA: C2H2N4O2
MOLECULAR WEIGHT: 114.06288
SMILES: C1=NNN=C1[N+](=O)[O-]
Structure:
CAS RN: 72583-83-6
CAS Name: 1-methyl-3-pyrazolo[3,4-b]pyridinamine
OPENEYE Name: 1-methylpyrazolo[3,4-b]pyridin-3-amine
IUPAC Name: 1-methylpyrazolo[3,4-b]pyridin-3-amine
SYSTEMATIC NAME: 1-methylpyrazolo[3,4-b]pyridin-3-amine
MOLECULAR FORMULA: C7H8N4
MOLECULAR WEIGHT: 148.16522
SMILES: CN1C2=C(C=CC=N2)C(=N1)N
Structure:
CAS RN: 91134-02-0
CAS Name: 1-[(2-chlorophenyl)methyl]naphthalene
OPENEYE Name: 1-[(2-chlorophenyl)methyl]naphthalene
IUPAC Name: 1-[(2-chlorophenyl)methyl]naphthalene
SYSTEMATIC NAME: 1-[(2-chlorophenyl)methyl]naphthalene
MOLECULAR FORMULA: C17H13Cl
MOLECULAR WEIGHT: 252.73812
SMILES: C1=CC=C2C(=C1)C=CC=C2CC3=CC=CC=C3Cl
Structure:
CAS RN: 27252-87-5
CAS Name: 1-(1-cyclohexenyl)-2,4-dimethoxybenzene
OPENEYE Name: 1-(cyclohexen-1-yl)-2,4-dimethoxy-benzene
IUPAC Name: 1-(cyclohexen-1-yl)-2,4-dimethoxybenzene
SYSTEMATIC NAME: 1-(cyclohexen-1-yl)-2,4-dimethoxy-benzene
MOLECULAR FORMULA: C14H18O2
MOLECULAR WEIGHT: 218.29152
SMILES: COC1=CC(=C(C=C1)C2=CCCCC2)OC
Structure:
CAS RN: 94888-09-2
CAS Name: 1-(3-methylphenyl)cycloheptene
OPENEYE Name: 1-(m-tolyl)cycloheptene
IUPAC Name: 1-(3-methylphenyl)cycloheptene
SYSTEMATIC NAME: 1-(3-methylphenyl)cycloheptene
MOLECULAR FORMULA: C14H18
MOLECULAR WEIGHT: 186.29272
SMILES: CC1=CC=CC(=C1)C2=CCCCCC2
Structure:
CAS RN: 133167-77-8
CAS Name: 1-[2-(dimethylamino)phenyl]-1-cyclohexanol
OPENEYE Name: 1-[2-(dimethylamino)phenyl]cyclohexanol
IUPAC Name: 1-[2-(dimethylamino)phenyl]cyclohexan-1-ol
SYSTEMATIC NAME: 1-[2-(dimethylamino)phenyl]cyclohexan-1-ol
MOLECULAR FORMULA: C14H21NO
MOLECULAR WEIGHT: 219.32264
SMILES: CN(C)C1=CC=CC=C1C2(CCCCC2)O
Structure:
CAS RN: 71523-72-3
CAS Name: 1-(4-methylphenyl)cycloheptene
OPENEYE Name: 1-(p-tolyl)cycloheptene
IUPAC Name: 1-(4-methylphenyl)cycloheptene
SYSTEMATIC NAME: 1-(4-methylphenyl)cycloheptene
MOLECULAR FORMULA: C14H18
MOLECULAR WEIGHT: 186.29272
SMILES: CC1=CC=C(C=C1)C2=CCCCCC2
Structure:
CAS RN: 33119-67-4
CAS Name: 1-(4-methoxyphenyl)cycloheptene
OPENEYE Name: 1-(4-methoxyphenyl)cycloheptene
IUPAC Name: 1-(4-methoxyphenyl)cycloheptene
SYSTEMATIC NAME: 1-(4-methoxyphenyl)cycloheptene
MOLECULAR FORMULA: C14H18O
MOLECULAR WEIGHT: 202.29212
SMILES: COC1=CC=C(C=C1)C2=CCCCCC2
Structure:
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