CAS RN: 57048-45-0
CAS Name: 5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4H-imidazo[4,5-b]pyridin-7-one
OPENEYE Name: 5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4H-imidazo[4,5-b]pyridin-7-one
IUPAC Name: 5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-imidazo[4,5-b]pyridin-7-one
SYSTEMATIC NAME: 5-azanyl-3-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4H-imidazo[4,5-b]pyridin-7-one
MOLECULAR FORMULA: C11H14N4O5
MOLECULAR WEIGHT: 282.25266
SMILES: C1=C(NC2=C(C1=O)N=CN2C3C(C(C(O3)CO)O)O)N
Structure:
CAS RN: 82040-86-6
CAS Name: 1,3-diiodo-2-methoxy-5-(2-nitroprop-1-enyl)benzene
OPENEYE Name: 1,3-diiodo-2-methoxy-5-(2-nitroprop-1-enyl)benzene
IUPAC Name: 1,3-diiodo-2-methoxy-5-(2-nitroprop-1-enyl)benzene
SYSTEMATIC NAME: 1,3-bis(iodanyl)-2-methoxy-5-(2-nitroprop-1-enyl)benzene
MOLECULAR FORMULA: C10H9I2NO3
MOLECULAR WEIGHT: 444.9923
SMILES: CC(=CC1=CC(=C(C(=C1)I)OC)I)[N+](=O)[O-]
Structure:
CAS RN: 18087-51-9
CAS Name: 3-bromo-1,2,4-trimethyl-5-nitrobenzene
OPENEYE Name: 3-bromo-1,2,4-trimethyl-5-nitro-benzene
IUPAC Name: 3-bromo-1,2,4-trimethyl-5-nitrobenzene
SYSTEMATIC NAME: 3-bromanyl-1,2,4-trimethyl-5-nitro-benzene
MOLECULAR FORMULA: C9H10BrNO2
MOLECULAR WEIGHT: 244.0852
SMILES: CC1=CC(=C(C(=C1C)Br)C)[N+](=O)[O-]
Structure:
CAS RN: 71261-13-7
CAS Name: 1,2,5-trimethyl-3,4-dinitrobenzene
OPENEYE Name: 1,2,5-trimethyl-3,4-dinitro-benzene
IUPAC Name: 1,2,5-trimethyl-3,4-dinitrobenzene
SYSTEMATIC NAME: 1,2,5-trimethyl-3,4-dinitro-benzene
MOLECULAR FORMULA: C9H10N2O4
MOLECULAR WEIGHT: 210.1867
SMILES: CC1=CC(=C(C(=C1C)[N+](=O)[O-])[N+](=O)[O-])C
Structure:
CAS RN: 7731-97-7
CAS Name: 1-(12-acetyl-2-benzo[a]phenothiazinyl)-2-chloroethanone
OPENEYE Name: 1-(12-acetylbenzo[a]phenothiazin-2-yl)-2-chloro-ethanone
IUPAC Name: 1-(12-acetylbenzo[a]phenothiazin-2-yl)-2-chloroethanone
SYSTEMATIC NAME: 2-chloranyl-1-(12-ethanoylbenzo[a]phenothiazin-2-yl)ethanone
MOLECULAR FORMULA: C20H14ClNO2S
MOLECULAR WEIGHT: 367.84866
SMILES: CC(=O)N1C2=CC=CC=C2SC3=C1C4=C(C=CC(=C4)C(=O)CCl)C=C3
Structure:
CAS RN: 7310-85-2
CAS Name: 1-(12-benzo[a]phenothiazinyl)ethanone
OPENEYE Name: 1-benzo[a]phenothiazin-12-ylethanone
IUPAC Name: 1-benzo[a]phenothiazin-12-ylethanone
SYSTEMATIC NAME: 1-benzo[a]phenothiazin-12-ylethanone
MOLECULAR FORMULA: C18H13NOS
MOLECULAR WEIGHT: 291.36692
SMILES: CC(=O)N1C2=CC=CC=C2SC3=C1C4=CC=CC=C4C=C3
Structure:
CAS RN: 22982-78-1
CAS Name: methanesulfonic acid; N-[(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]-2-propanamine
OPENEYE Name: methanesulfonic acid; N-[(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propan-2-amine
IUPAC Name: methanesulfonic acid; N-[(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propan-2-amine
SYSTEMATIC NAME: methanesulfonic acid; N-[(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]propan-2-amine
MOLECULAR FORMULA: C15H25N3O5S
MOLECULAR WEIGHT: 359.4411
SMILES: CC1=C(C=C2C(=C1)CCC(N2)CNC(C)C)[N+](=O)[O-].CS(=O)(=O)O
Structure:
CAS RN: 72198-34-6
CAS Name: 4-chloro-N,N-bis(ethoxymethyl)aniline
OPENEYE Name: 4-chloro-N,N-bis(ethoxymethyl)aniline
IUPAC Name: 4-chloro-N,N-bis(ethoxymethyl)aniline
SYSTEMATIC NAME: 4-chloranyl-N,N-bis(ethoxymethyl)aniline
MOLECULAR FORMULA: C12H18ClNO2
MOLECULAR WEIGHT: 243.72982
SMILES: CCOCN(COCC)C1=CC=C(C=C1)Cl
Structure:
CAS RN: 75872-61-6
CAS Name: 3-tert-butyl-1,5,3-dioxazepane
OPENEYE Name: 3-tert-butyl-1,5,3-dioxazepane
IUPAC Name: 3-tert-butyl-1,5,3-dioxazepane
SYSTEMATIC NAME: 3-tert-butyl-1,5,3-dioxazepane
MOLECULAR FORMULA: C8H17NO2
MOLECULAR WEIGHT: 159.22608
SMILES: CC(C)(C)N1COCCOC1
Structure:
CAS RN: 71376-47-1
CAS Name: 2-ethoxy-5-methyl-3,6-bis(propylamino)cyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-ethoxy-5-methyl-3,6-bis(propylamino)-1,4-benzoquinone
IUPAC Name: 2-ethoxy-5-methyl-3,6-bis(propylamino)cyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2-ethoxy-5-methyl-3,6-bis(propylamino)cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C15H24N2O3
MOLECULAR WEIGHT: 280.36266
SMILES: CCCNC1=C(C(=O)C(=C(C1=O)OCC)NCCC)C
Structure:
CAS RN: 71376-45-9
CAS Name: 2-ethoxy-5-methyl-3,6-bis(octadecylamino)cyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-ethoxy-5-methyl-3,6-bis(octadecylamino)-1,4-benzoquinone
IUPAC Name: 2-ethoxy-5-methyl-3,6-bis(octadecylamino)cyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2-ethoxy-5-methyl-3,6-bis(octadecylamino)cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C45H84N2O3
MOLECULAR WEIGHT: 701.16006
SMILES: CCCCCCCCCCCCCCCCCCNC1=C(C(=O)C(=C(C1=O)OCC)NCCCCCCCCCCCCCCCCCC)C
Structure:
CAS RN: 69892-56-4
CAS Name: N-[2,4,5-trimethoxy-6-[(triphenylmethyl)oxymethyl]-3-oxanyl]acetamide
OPENEYE Name: N-[2,4,5-trimethoxy-6-(trityloxymethyl)tetrahydropyran-3-yl]acetamide
IUPAC Name: N-[2,4,5-trimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
SYSTEMATIC NAME: N-[2,4,5-trimethoxy-6-[(triphenylmethyl)oxymethyl]oxan-3-yl]ethanamide
MOLECULAR FORMULA: C30H35NO6
MOLECULAR WEIGHT: 505.602
SMILES: CC(=O)NC1C(C(C(OC1OC)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC
Structure:
CAS RN: 59886-07-6
CAS Name: 2-[(5-amino-7-thiadiazolo[5,4-d]pyrimidinyl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
OPENEYE Name: 2-[(5-aminothiadiazolo[5,4-d]pyrimidin-7-yl)amino]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name: 2-[(5-aminothiadiazolo[5,4-d]pyrimidin-7-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
SYSTEMATIC NAME: 2-[(5-azanyl-[1,2,3]thiadiazolo[5,4-d]pyrimidin-7-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
MOLECULAR FORMULA: C9H12N6O4S
MOLECULAR WEIGHT: 300.29438
SMILES: C(C1C(C(C(O1)NC2=C3C(=NC(=N2)N)SN=N3)O)O)O
Structure:
CAS RN: 3877-67-6
CAS Name: 1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one
OPENEYE Name: 1-(6-hydroxy-2,3,4-trimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
IUPAC Name: 1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: 3-(4-methoxyphenyl)-1-(2,3,4-trimethoxy-6-oxidanyl-phenyl)prop-2-en-1-one
MOLECULAR FORMULA: C19H20O6
MOLECULAR WEIGHT: 344.3585
SMILES: COC1=CC=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)OC)OC)OC
Structure:
CAS RN: 66568-98-7
CAS Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
OPENEYE Name: 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chroman-4-one
IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SYSTEMATIC NAME: 7-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one
MOLECULAR FORMULA: C17H16O6
MOLECULAR WEIGHT: 316.30534
SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)OC)O
Structure:
CAS RN: 67030-92-6
CAS Name: acetic acid (2-bromo-5-oxo-4-phenyl-2-furanyl) ester
OPENEYE Name: (2-bromo-5-oxo-4-phenyl-2-furyl) acetate
IUPAC Name: (2-bromo-5-oxo-4-phenylfuran-2-yl) acetate
SYSTEMATIC NAME: (2-bromanyl-5-oxidanylidene-4-phenyl-furan-2-yl) ethanoate
MOLECULAR FORMULA: C12H9BrO4
MOLECULAR WEIGHT: 297.10146
SMILES: CC(=O)OC1(C=C(C(=O)O1)C2=CC=CC=C2)Br
Structure:
CAS RN: 67030-91-5
CAS Name: 5-bromo-5-hydroxy-3-phenyl-2-furanone
OPENEYE Name: 5-bromo-5-hydroxy-3-phenyl-furan-2-one
IUPAC Name: 5-bromo-5-hydroxy-3-phenylfuran-2-one
SYSTEMATIC NAME: 5-bromanyl-5-oxidanyl-3-phenyl-furan-2-one
MOLECULAR FORMULA: C10H7BrO3
MOLECULAR WEIGHT: 255.06478
SMILES: C1=CC=C(C=C1)C2=CC(OC2=O)(O)Br
Structure:
CAS RN: 66223-40-3
CAS Name: 3,5,7,7a-tetrahydro-1H-thiazolo[3,4-c]oxazole
OPENEYE Name: 3,5,7,7a-tetrahydro-1H-thiazolo[3,4-c]oxazole
IUPAC Name: 3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole
SYSTEMATIC NAME: 3,5,7,7a-tetrahydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazole
MOLECULAR FORMULA: C5H9NOS
MOLECULAR WEIGHT: 131.19606
SMILES: C1C2CSCN2CO1
Structure:
CAS RN: 66223-39-0
CAS Name: 4-thiazolidinylmethanol
OPENEYE Name: thiazolidin-4-ylmethanol
IUPAC Name: 1,3-thiazolidin-4-ylmethanol
SYSTEMATIC NAME: 1,3-thiazolidin-4-ylmethanol
MOLECULAR FORMULA: C4H9NOS
MOLECULAR WEIGHT: 119.18536
SMILES: C1C(NCS1)CO
Structure:
CAS RN: 34428-34-7
CAS Name: 2-[(4-chlorophenyl)methylidene]cyclopent-4-ene-1,3-dione
OPENEYE Name: 2-[(4-chlorophenyl)methylene]cyclopent-4-ene-1,3-dione
IUPAC Name: 2-[(4-chlorophenyl)methylidene]cyclopent-4-ene-1,3-dione
SYSTEMATIC NAME: 2-[(4-chlorophenyl)methylidene]cyclopent-4-ene-1,3-dione
MOLECULAR FORMULA: C12H7ClO2
MOLECULAR WEIGHT: 218.63578
SMILES: C1=CC(=CC=C1C=C2C(=O)C=CC2=O)Cl
Structure:
CAS RN: 58161-72-1
CAS Name: 2-cinnamylidenecyclopent-4-ene-1,3-dione
OPENEYE Name: 2-cinnamylidenecyclopent-4-ene-1,3-dione
IUPAC Name: 2-cinnamylidenecyclopent-4-ene-1,3-dione
SYSTEMATIC NAME: 2-cinnamylidenecyclopent-4-ene-1,3-dione
MOLECULAR FORMULA: C14H10O2
MOLECULAR WEIGHT: 210.228
SMILES: C1=CC=C(C=C1)C=CC=C2C(=O)C=CC2=O
Structure:
CAS RN: 3820-26-6
CAS Name: N-(pyridin-4-ylmethyl)benzamide
OPENEYE Name: N-(4-pyridylmethyl)benzamide
IUPAC Name: N-(pyridin-4-ylmethyl)benzamide
SYSTEMATIC NAME: N-(pyridin-4-ylmethyl)benzamide
MOLECULAR FORMULA: C13H12N2O
MOLECULAR WEIGHT: 212.24718
SMILES: C1=CC=C(C=C1)C(=O)NCC2=CC=NC=C2
Structure:
CAS RN: 69519-81-9
CAS Name: [1,3-bis(phenylthio)propylthio]benzene
OPENEYE Name: 1,3-bis(phenylsulfanyl)propylsulfanylbenzene
IUPAC Name: 1,3-bis(phenylsulfanyl)propylsulfanylbenzene
SYSTEMATIC NAME: 1,3-bis(phenylsulfanyl)propylsulfanylbenzene
MOLECULAR FORMULA: C21H20S3
MOLECULAR WEIGHT: 368.5785
SMILES: C1=CC=C(C=C1)SCCC(SC2=CC=CC=C2)SC3=CC=CC=C3
Structure:
CAS RN: 69519-82-0
CAS Name: [[2-methyl-1,3-bis(phenylthio)propyl]thio]benzene
OPENEYE Name: [2-methyl-1,3-bis(phenylsulfanyl)propyl]sulfanylbenzene
IUPAC Name: [2-methyl-1,3-bis(phenylsulfanyl)propyl]sulfanylbenzene
SYSTEMATIC NAME: [2-methyl-1,3-bis(phenylsulfanyl)propyl]sulfanylbenzene
MOLECULAR FORMULA: C22H22S3
MOLECULAR WEIGHT: 382.60508
SMILES: CC(CSC1=CC=CC=C1)C(SC2=CC=CC=C2)SC3=CC=CC=C3
Structure:
CAS RN: 35854-47-8
CAS Name: N-(2-pyridinylmethyl)benzamide
OPENEYE Name: N-(2-pyridylmethyl)benzamide
IUPAC Name: N-(pyridin-2-ylmethyl)benzamide
SYSTEMATIC NAME: N-(pyridin-2-ylmethyl)benzamide
MOLECULAR FORMULA: C13H12N2O
MOLECULAR WEIGHT: 212.24718
SMILES: C1=CC=C(C=C1)C(=O)NCC2=CC=CC=N2
Structure:
CAS RN: 73688-51-4
CAS Name: N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)carbamic acid ethyl ester
OPENEYE Name: ethyl N-decalin-2-ylcarbamate
IUPAC Name: ethyl N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)carbamate
SYSTEMATIC NAME: ethyl N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)carbamate
MOLECULAR FORMULA: C13H23NO2
MOLECULAR WEIGHT: 225.32722
SMILES: CCOC(=O)NC1CCC2CCCCC2C1
Structure:
CAS RN: 34444-37-6
CAS Name: (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone
OPENEYE Name: (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
IUPAC Name: (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SYSTEMATIC NAME: (3S,4R)-3,4-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]-3-oxidanyl-oxolan-2-one
MOLECULAR FORMULA: C20H22O7
MOLECULAR WEIGHT: 374.38448
SMILES: COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O
Structure:
CAS RN: 50827-57-1
CAS Name: 2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
OPENEYE Name: 2-(hydroxymethyl)-6-methoxy-1,4-benzoquinone
IUPAC Name: 2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SYSTEMATIC NAME: 2-(hydroxymethyl)-6-methoxy-cyclohexa-2,5-diene-1,4-dione
MOLECULAR FORMULA: C8H8O4
MOLECULAR WEIGHT: 168.14672
SMILES: COC1=CC(=O)C=C(C1=O)CO
Structure:
CAS RN: 61178-02-7
CAS Name: 3-bromo-2-oxido-1,2,4-triazin-2-ium
OPENEYE Name: 3-bromo-2-oxido-1,2,4-triazin-2-ium
IUPAC Name: 3-bromo-2-oxido-1,2,4-triazin-2-ium
SYSTEMATIC NAME: 3-bromanyl-2-oxidanidyl-1,2,4-triazin-2-ium
MOLECULAR FORMULA: C3H2BrN3O
MOLECULAR WEIGHT: 175.97148
SMILES: C1=CN=[N+](C(=N1)Br)[O-]
Structure:
CAS RN: 60282-59-9
CAS Name: 5-amino-1,4-dihydroimidazo[4,5-b]pyridin-7-one
OPENEYE Name: 5-amino-1,4-dihydroimidazo[4,5-b]pyridin-7-one
IUPAC Name: 5-amino-1,4-dihydroimidazo[4,5-b]pyridin-7-one
SYSTEMATIC NAME: 5-azanyl-1,4-dihydroimidazo[4,5-b]pyridin-7-one
MOLECULAR FORMULA: C6H6N4O
MOLECULAR WEIGHT: 150.13804
SMILES: C1=C(NC2=C(C1=O)NC=N2)N
Structure:
CAS RN: 71007-77-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H16N4O6
MOLECULAR WEIGHT: 396.35354
SMILES: COC1=C(C=C2C(=C1)CCCC3=C2N(N=C3)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])O
Structure:
CAS RN: 71007-73-3
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H18N2O2
MOLECULAR WEIGHT: 306.35842
SMILES: COC1=C(C=C2C(=C1)CCCC3=C2N(N=C3)C4=CC=CC=C4)O
Structure:
CAS RN: 71007-82-4
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C18H15NO3
MOLECULAR WEIGHT: 293.3166
SMILES: COC1=C(C=C2C(=C1)CCC3=C(C2=O)NC4=CC=CC=C34)O
Structure:
CAS RN: 71007-75-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H17N3O4
MOLECULAR WEIGHT: 351.35598
SMILES: COC1=C(C=C2C(=C1)CCCC3=C2N(N=C3)C4=CC=C(C=C4)[N+](=O)[O-])O
Structure:
CAS RN: 71007-79-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C13H13NO3
MOLECULAR WEIGHT: 231.24722
SMILES: COC1=C(C=C2C(=C1)CCCC3=C2ON=C3)O
Structure:
CAS RN: 66469-91-8
CAS Name: 4-methoxy-1,2,3,10-tetrahydrocyclopenta[c][1,10]phenanthrolin-11-one
OPENEYE Name: 4-methoxy-1,2,3,10-tetrahydrocyclopenta[c][1,10]phenanthrolin-11-one
IUPAC Name: 4-methoxy-1,2,3,10-tetrahydrocyclopenta[c][1,10]phenanthrolin-11-one
SYSTEMATIC NAME: 4-methoxy-1,2,3,10-tetrahydrocyclopenta[c][1,10]phenanthrolin-11-one
MOLECULAR FORMULA: C16H14N2O2
MOLECULAR WEIGHT: 266.29456
SMILES: COC1=C2C3=C(CCC3)C(=O)NC2=C4C(=C1)C=CC=N4
Structure:
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