CAS RN: 32137-76-1
CAS Name: 1,3-benzothiazole-2-carboxylic acid ethyl ester
OPENEYE Name: ethyl 1,3-benzothiazole-2-carboxylate
IUPAC Name: ethyl 1,3-benzothiazole-2-carboxylate
SYSTEMATIC NAME: ethyl 1,3-benzothiazole-2-carboxylate
MOLECULAR FORMULA: C10H9NO2S
MOLECULAR WEIGHT: 207.24896
SMILES: CCOC(=O)C1=NC2=CC=CC=C2S1
Structure:
CAS RN: 1481-93-2
CAS Name: (4R)-3,4-dihydro-2H-1-benzopyran-4-ol
OPENEYE Name: (4R)-chroman-4-ol
IUPAC Name: (4R)-3,4-dihydro-2H-chromen-4-ol
SYSTEMATIC NAME: (4R)-3,4-dihydro-2H-chromen-4-ol
MOLECULAR FORMULA: C9H10O2
MOLECULAR WEIGHT: 150.1745
SMILES: C1COC2=CC=CC=C2[C@@H]1O
Structure:
CAS RN: 6742-26-3
CAS Name: (2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylic acid ethyl ester
OPENEYE Name: ethyl (2R)-1-oxotetralin-2-carboxylate
IUPAC Name: ethyl (2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
SYSTEMATIC NAME: ethyl (2R)-1-oxidanylidene-3,4-dihydro-2H-naphthalene-2-carboxylate
MOLECULAR FORMULA: C13H14O3
MOLECULAR WEIGHT: 218.24846
SMILES: CCOC(=O)[C@@H]1CCC2=CC=CC=C2C1=O
Structure:
CAS RN: 1590-08-5
CAS Name: (2R)-2-methyl-3,4-dihydro-2H-naphthalen-1-one
OPENEYE Name: (2R)-2-methyltetralin-1-one
IUPAC Name: (2R)-2-methyl-3,4-dihydro-2H-naphthalen-1-one
SYSTEMATIC NAME: (2R)-2-methyl-3,4-dihydro-2H-naphthalen-1-one
MOLECULAR FORMULA: C11H12O
MOLECULAR WEIGHT: 160.21238
SMILES: C[C@@H]1CCC2=CC=CC=C2C1=O
Structure:
CAS RN: 4024-14-0
CAS Name: (1S)-1-methyl-3,4-dihydro-1H-naphthalen-2-one
OPENEYE Name: (1S)-1-methyltetralin-2-one
IUPAC Name: (1S)-1-methyl-3,4-dihydro-1H-naphthalen-2-one
SYSTEMATIC NAME: (1S)-1-methyl-3,4-dihydro-1H-naphthalen-2-one
MOLECULAR FORMULA: C11H12O
MOLECULAR WEIGHT: 160.21238
SMILES: C[C@@H]1C(=O)CCC2=CC=CC=C12
Structure:
CAS RN: 3460-20-6
CAS Name: 1,2,3-tribromo-5-nitrobenzene
OPENEYE Name: 1,2,3-tribromo-5-nitro-benzene
IUPAC Name: 1,2,3-tribromo-5-nitrobenzene
SYSTEMATIC NAME: 1,2,3-tris(bromanyl)-5-nitro-benzene
MOLECULAR FORMULA: C6H2Br3NO2
MOLECULAR WEIGHT: 359.79758
SMILES: C1=C(C=C(C(=C1Br)Br)Br)[N+](=O)[O-]
Structure:
CAS RN: 13720-06-4
CAS Name: 2,6-dibromonaphthalene
OPENEYE Name: 2,6-dibromonaphthalene
IUPAC Name: 2,6-dibromonaphthalene
SYSTEMATIC NAME: 2,6-bis(bromanyl)naphthalene
MOLECULAR FORMULA: C10H6Br2
MOLECULAR WEIGHT: 285.96264
SMILES: C1=CC2=C(C=CC(=C2)Br)C=C1Br
Structure:
CAS RN: 54744-66-0
CAS Name: 2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetonitrile
OPENEYE Name: 2-[(3S)-2-oxoindolin-3-yl]acetonitrile
IUPAC Name: 2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetonitrile
SYSTEMATIC NAME: 2-[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanenitrile
MOLECULAR FORMULA: C10H8N2O
MOLECULAR WEIGHT: 172.18332
SMILES: C1=CC=C2C(=C1)[C@@H](C(=O)N2)CC#N
Structure:
CAS RN: 40800-64-4
CAS Name: (3S)-3-(methylthio)-1,3-dihydroindol-2-one
OPENEYE Name: (3S)-3-methylsulfanylindolin-2-one
IUPAC Name: (3S)-3-methylsulfanyl-1,3-dihydroindol-2-one
SYSTEMATIC NAME: (3S)-3-methylsulfanyl-1,3-dihydroindol-2-one
MOLECULAR FORMULA: C9H9NOS
MOLECULAR WEIGHT: 179.23886
SMILES: CS[C@H]1C2=CC=CC=C2NC1=O
Structure:
CAS RN: 51674-13-6
CAS Name: (3S)-3-methyl-1,3-dihydroindol-2-one
OPENEYE Name: (3S)-3-methylindolin-2-one
IUPAC Name: (3S)-3-methyl-1,3-dihydroindol-2-one
SYSTEMATIC NAME: (3S)-3-methyl-1,3-dihydroindol-2-one
MOLECULAR FORMULA: C9H9NO
MOLECULAR WEIGHT: 147.17386
SMILES: C[C@H]1C2=CC=CC=C2NC1=O
Structure:
CAS RN: 17496-14-9
CAS Name: (2R)-2-methyl-2,3-dihydroinden-1-one
OPENEYE Name: (2R)-2-methylindan-1-one
IUPAC Name: (2R)-2-methyl-2,3-dihydroinden-1-one
SYSTEMATIC NAME: (2R)-2-methyl-2,3-dihydroinden-1-one
MOLECULAR FORMULA: C10H10O
MOLECULAR WEIGHT: 146.1858
SMILES: C[C@@H]1CC2=CC=CC=C2C1=O
Structure:
CAS RN: 76541-44-1
CAS Name: 3-(difluoromethyl)pyridine
OPENEYE Name: 3-(difluoromethyl)pyridine
IUPAC Name: 3-(difluoromethyl)pyridine
SYSTEMATIC NAME: 3-[bis(fluoranyl)methyl]pyridine
MOLECULAR FORMULA: C6H5F2N
MOLECULAR WEIGHT: 129.107406
SMILES: C1=CC(=CN=C1)C(F)F
Structure:
CAS RN: 455-31-2
CAS Name: difluoromethylbenzene
OPENEYE Name: difluoromethylbenzene
IUPAC Name: difluoromethylbenzene
SYSTEMATIC NAME: bis(fluoranyl)methylbenzene
MOLECULAR FORMULA: C7H6F2
MOLECULAR WEIGHT: 128.119346
SMILES: C1=CC=C(C=C1)C(F)F
Structure:
CAS RN: 29848-57-5
CAS Name: 1-(difluoromethyl)-4-nitrobenzene
OPENEYE Name: 1-(difluoromethyl)-4-nitro-benzene
IUPAC Name: 1-(difluoromethyl)-4-nitrobenzene
SYSTEMATIC NAME: 1-[bis(fluoranyl)methyl]-4-nitro-benzene
MOLECULAR FORMULA: C7H5F2NO2
MOLECULAR WEIGHT: 173.116906
SMILES: C1=CC(=CC=C1C(F)F)[N+](=O)[O-]
Structure:
CAS RN: 65-19-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H26N2O3
MOLECULAR WEIGHT: 354.44274
SMILES: COC(=O)[C@@H]1[C@@H](CC[C@H]2[C@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Structure:
CAS RN: 7165-07-3
CAS Name: 4-propan-2-yl-1H-pyrrole-2-carboxylic acid methyl ester
OPENEYE Name: methyl 4-isopropyl-1H-pyrrole-2-carboxylate
IUPAC Name: methyl 4-propan-2-yl-1H-pyrrole-2-carboxylate
SYSTEMATIC NAME: methyl 4-propan-2-yl-1H-pyrrole-2-carboxylate
MOLECULAR FORMULA: C9H13NO2
MOLECULAR WEIGHT: 167.20502
SMILES: CC(C)C1=CNC(=C1)C(=O)OC
Structure:
CAS RN: 40611-79-8
CAS Name: 4-formyl-1H-pyrrole-2-carboxylic acid methyl ester
OPENEYE Name: methyl 4-formyl-1H-pyrrole-2-carboxylate
IUPAC Name: methyl 4-formyl-1H-pyrrole-2-carboxylate
SYSTEMATIC NAME: methyl 4-methanoyl-1H-pyrrole-2-carboxylate
MOLECULAR FORMULA: C7H7NO3
MOLECULAR WEIGHT: 153.13538
SMILES: COC(=O)C1=CC(=CN1)C=O
Structure:
CAS RN: 67858-47-3
CAS Name: 4-formyl-1H-pyrrole-2-carboxylic acid methyl ester
OPENEYE Name: methyl 4-formyl-1H-pyrrole-2-carboxylate
IUPAC Name: methyl 4-formyl-1H-pyrrole-2-carboxylate
SYSTEMATIC NAME: methyl 4-methanoyl-1H-pyrrole-2-carboxylate
MOLECULAR FORMULA: C7H7NO3
MOLECULAR WEIGHT: 153.13538
SMILES: COC(=O)C1=CC(=CN1)C=O
Structure:
CAS RN: 7126-39-8
CAS Name: 1H-pyrrole-3-carboxaldehyde
OPENEYE Name: 1H-pyrrole-3-carbaldehyde
IUPAC Name: 1H-pyrrole-3-carbaldehyde
SYSTEMATIC NAME: 1H-pyrrole-3-carbaldehyde
MOLECULAR FORMULA: C5H5NO
MOLECULAR WEIGHT: 95.0993
SMILES: C1=CNC=C1C=O
Structure:
CAS RN: 20972-38-7
CAS Name: (E)-4-(4-bromophenyl)-4-oxo-2-butenoic acid
OPENEYE Name: (E)-4-(4-bromophenyl)-4-oxo-but-2-enoic acid
IUPAC Name: (E)-4-(4-bromophenyl)-4-oxobut-2-enoic acid
SYSTEMATIC NAME: (E)-4-(4-bromophenyl)-4-oxidanylidene-but-2-enoic acid
MOLECULAR FORMULA: C10H7BrO3
MOLECULAR WEIGHT: 255.06478
SMILES: C1=CC(=CC=C1C(=O)/C=C/C(=O)O)Br
Structure:
CAS RN: 3095-81-6
CAS Name: 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
OPENEYE Name: 4-[(E)-2-[4-[(E)-2-(4-pyridyl)vinyl]phenyl]vinyl]pyridine
IUPAC Name: 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SYSTEMATIC NAME: 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
MOLECULAR FORMULA: C20H16N2
MOLECULAR WEIGHT: 284.35444
SMILES: C1=CC(=CC=C1/C=C/C2=CC=NC=C2)/C=C/C3=CC=NC=C3
Structure:
CAS RN: 132388-59-1
CAS Name: (2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-oxo-4-[(triphenylmethyl)amino]butanoic acid
OPENEYE Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
SYSTEMATIC NAME: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxidanylidene-4-[(triphenylmethyl)amino]butanoic acid
MOLECULAR FORMULA: C38H32N2O5
MOLECULAR WEIGHT: 596.67108
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
Structure:
CAS RN: 6884-01-1
CAS Name: 4-methylbenzenesulfonic acid [(2S,4aS,6S,7R,8R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester
OPENEYE Name: [(2S,4aS,6S,7R,8R,8aS)-6-methoxy-2-phenyl-7-(p-tolylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
IUPAC Name: [(2S,4aS,6S,7R,8R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SYSTEMATIC NAME: [(2S,4aS,6S,7R,8R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
MOLECULAR FORMULA: C28H30O10S2
MOLECULAR WEIGHT: 590.6618
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@@H]3[C@H](CO[C@@H](O3)C4=CC=CC=C4)O[C@@H]([C@@H]2OS(=O)(=O)C5=CC=C(C=C5)C)OC
Structure:
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