CAS RN: 6515-58-8
CAS Name: 3-(bromomethyl)benzoic acid
OPENEYE Name: 3-(bromomethyl)benzoic acid
IUPAC Name: 3-(bromomethyl)benzoic acid
SYSTEMATIC NAME: 3-(bromomethyl)benzoic acid
MOLECULAR FORMULA: C8H7BrO2
MOLECULAR WEIGHT: 215.04398
SMILES: C1=CC(=CC(=C1)CBr)C(=O)O
Structure:
CAS RN: 7539-30-2
CAS Name: N-(3-nitrophenyl)-3-phenylpropanamide
OPENEYE Name: N-(3-nitrophenyl)-3-phenyl-propanamide
IUPAC Name: N-(3-nitrophenyl)-3-phenylpropanamide
SYSTEMATIC NAME: N-(3-nitrophenyl)-3-phenyl-propanamide
MOLECULAR FORMULA: C15H14N2O3
MOLECULAR WEIGHT: 270.28326
SMILES: C1=CC=C(C=C1)CCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]
Structure:
CAS RN: 38447-89-1
CAS Name: bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
OPENEYE Name: bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
IUPAC Name: bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
SYSTEMATIC NAME: bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
MOLECULAR FORMULA: C9H8N2
MOLECULAR WEIGHT: 144.17322
SMILES: C1C2C=CC1C(C2C#N)C#N
Structure:
CAS RN: 82056-13-1
CAS Name: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
OPENEYE Name: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
IUPAC Name: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
SYSTEMATIC NAME: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
MOLECULAR FORMULA: C31H54O
MOLECULAR WEIGHT: 442.75986
SMILES: C[C@H]1C(CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC
Structure:
CAS RN: 6946-18-5
CAS Name: 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
OPENEYE Name: 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol
IUPAC Name: 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
SYSTEMATIC NAME: 6-[1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
MOLECULAR FORMULA: C7H14O7
MOLECULAR WEIGHT: 210.18186
SMILES: C(C(C1C(C(C(C(O1)O)O)O)O)O)O
Structure:
CAS RN: 6946-17-4
CAS Name: 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
OPENEYE Name: 6-(1,2-dihydroxyethyl)tetrahydropyran-2,3,4,5-tetrol
IUPAC Name: 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
SYSTEMATIC NAME: 6-[1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
MOLECULAR FORMULA: C7H14O7
MOLECULAR WEIGHT: 210.18186
SMILES: C(C(C1C(C(C(C(O1)O)O)O)O)O)O
Structure:
CAS RN: 6632-49-1
CAS Name: 4,4-bis(hydroxymethyl)-2-oxazolidinone
OPENEYE Name: 4,4-bis(hydroxymethyl)oxazolidin-2-one
IUPAC Name: 4,4-bis(hydroxymethyl)-1,3-oxazolidin-2-one
SYSTEMATIC NAME: 4,4-bis(hydroxymethyl)-1,3-oxazolidin-2-one
MOLECULAR FORMULA: C5H9NO4
MOLECULAR WEIGHT: 147.12926
SMILES: C1C(NC(=O)O1)(CO)CO
Structure:
CAS RN: 6632-47-9
CAS Name: 2-[2-hydroxyethyl-[2-(10-phenothiazinyl)ethyl]amino]ethanol
OPENEYE Name: 2-[2-hydroxyethyl(2-phenothiazin-10-ylethyl)amino]ethanol
IUPAC Name: 2-[2-hydroxyethyl(2-phenothiazin-10-ylethyl)amino]ethanol
SYSTEMATIC NAME: 2-[2-hydroxyethyl(2-phenothiazin-10-ylethyl)amino]ethanol
MOLECULAR FORMULA: C18H22N2O2S
MOLECULAR WEIGHT: 330.44448
SMILES: C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CCN(CCO)CCO
Structure:
CAS RN: 7155-00-2
CAS Name: 5-tert-butyl-2-methylbenzenesulfonamide
OPENEYE Name: 5-tert-butyl-2-methyl-benzenesulfonamide
IUPAC Name: 5-tert-butyl-2-methylbenzenesulfonamide
SYSTEMATIC NAME: 5-tert-butyl-2-methyl-benzenesulfonamide
MOLECULAR FORMULA: C11H17NO2S
MOLECULAR WEIGHT: 227.32318
SMILES: CC1=C(C=C(C=C1)C(C)(C)C)S(=O)(=O)N
Structure:
CAS RN: 6632-41-3
CAS Name: N-[2-[formyl(methyl)amino]ethyl]-N-methylformamide
OPENEYE Name: N-[2-[formyl(methyl)amino]ethyl]-N-methyl-formamide
IUPAC Name: N-[2-[formyl(methyl)amino]ethyl]-N-methylformamide
SYSTEMATIC NAME: N-[2-[methanoyl(methyl)amino]ethyl]-N-methyl-methanamide
MOLECULAR FORMULA: C6H12N2O2
MOLECULAR WEIGHT: 144.17168
SMILES: CN(CCN(C)C=O)C=O
Structure:
CAS RN: 75403-48-4
CAS Name: (6-amino-4-methoxy-1,3-benzodioxol-5-yl)-(2,3-dihydroindol-1-yl)methanone
OPENEYE Name: (6-amino-4-methoxy-1,3-benzodioxol-5-yl)-indolin-1-yl-methanone
IUPAC Name: (6-amino-4-methoxy-1,3-benzodioxol-5-yl)-(2,3-dihydroindol-1-yl)methanone
SYSTEMATIC NAME: (6-azanyl-4-methoxy-1,3-benzodioxol-5-yl)-(2,3-dihydroindol-1-yl)methanone
MOLECULAR FORMULA: C17H16N2O4
MOLECULAR WEIGHT: 312.31994
SMILES: COC1=C(C(=CC2=C1OCO2)N)C(=O)N3CCC4=CC=CC=C43
Structure:
CAS RN: 2305-32-0
CAS Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
OPENEYE Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
IUPAC Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
SYSTEMATIC NAME: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
MOLECULAR FORMULA: C8H12O4
MOLECULAR WEIGHT: 172.17848
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O
Structure:
CAS RN: 610-09-3
CAS Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
OPENEYE Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
IUPAC Name: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
SYSTEMATIC NAME: (1S,2R)-cyclohexane-1,2-dicarboxylic acid
MOLECULAR FORMULA: C8H12O4
MOLECULAR WEIGHT: 172.17848
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O
Structure:
CAS RN: 82079-71-8
CAS Name: (3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-isobenzofuran-1-one
OPENEYE Name: (3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-isobenzofuran-1-one
IUPAC Name: (3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SYSTEMATIC NAME: (3aR,7aS)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
MOLECULAR FORMULA: C8H12O2
MOLECULAR WEIGHT: 140.17968
SMILES: C1CC[C@H]2[C@@H](C1)COC2=O
Structure:
CAS RN: 63680-89-7
CAS Name: 1-(4-methoxyphenyl)-3-phenyl-1-propanone
OPENEYE Name: 1-(4-methoxyphenyl)-3-phenyl-propan-1-one
IUPAC Name: 1-(4-methoxyphenyl)-3-phenylpropan-1-one
SYSTEMATIC NAME: 1-(4-methoxyphenyl)-3-phenyl-propan-1-one
MOLECULAR FORMULA: C16H16O2
MOLECULAR WEIGHT: 240.29704
SMILES: COC1=CC=C(C=C1)C(=O)CCC2=CC=CC=C2
Structure:
CAS RN: 6941-96-4
CAS Name: 4-methyl-2-phenyl-1-phthalazinone
OPENEYE Name: 4-methyl-2-phenyl-phthalazin-1-one
IUPAC Name: 4-methyl-2-phenylphthalazin-1-one
SYSTEMATIC NAME: 4-methyl-2-phenyl-phthalazin-1-one
MOLECULAR FORMULA: C15H12N2O
MOLECULAR WEIGHT: 236.26858
SMILES: CC1=NN(C(=O)C2=CC=CC=C12)C3=CC=CC=C3
Structure:
CAS RN: 309-98-8
CAS Name: 1-(2,4-dihydroxyphenyl)-1-dodecanone
OPENEYE Name: 1-(2,4-dihydroxyphenyl)dodecan-1-one
IUPAC Name: 1-(2,4-dihydroxyphenyl)dodecan-1-one
SYSTEMATIC NAME: 1-[2,4-bis(oxidanyl)phenyl]dodecan-1-one
MOLECULAR FORMULA: C18H28O3
MOLECULAR WEIGHT: 292.41312
SMILES: CCCCCCCCCCCC(=O)C1=C(C=C(C=C1)O)O
Structure:
CAS RN: 69740-33-6
CAS Name: 2-methyl-1-aziridinecarboxylic acid 2-[2-[(2-methyl-1-aziridinyl)-oxomethoxy]ethoxy]ethyl ester
OPENEYE Name: 2-[2-(2-methylaziridine-1-carbonyl)oxyethoxy]ethyl 2-methylaziridine-1-carboxylate
IUPAC Name: 2-[2-(2-methylaziridine-1-carbonyl)oxyethoxy]ethyl 2-methylaziridine-1-carboxylate
SYSTEMATIC NAME: 2-[2-(2-methylaziridin-1-yl)carbonyloxyethoxy]ethyl 2-methylaziridine-1-carboxylate
MOLECULAR FORMULA: C12H20N2O5
MOLECULAR WEIGHT: 272.2976
SMILES: CC1CN1C(=O)OCCOCCOC(=O)N2CC2C
Structure:
CAS RN: 91568-33-1
CAS Name: N-[amino(anilino)phosphoryl]aniline
OPENEYE Name: N-[amino(anilino)phosphoryl]aniline
IUPAC Name: N-[amino(anilino)phosphoryl]aniline
SYSTEMATIC NAME: N-[azanyl(phenylazanyl)phosphoryl]aniline
MOLECULAR FORMULA: C12H14N3OP
MOLECULAR WEIGHT: 247.232821
SMILES: C1=CC=C(C=C1)NP(=O)(N)NC2=CC=CC=C2
Structure:
CAS RN: 20409-91-0
CAS Name: 1,3-bis(2-methyl-1-aziridinyl)-2-propanol
OPENEYE Name: 1,3-bis(2-methylaziridin-1-yl)propan-2-ol
IUPAC Name: 1,3-bis(2-methylaziridin-1-yl)propan-2-ol
SYSTEMATIC NAME: 1,3-bis(2-methylaziridin-1-yl)propan-2-ol
MOLECULAR FORMULA: C9H18N2O
MOLECULAR WEIGHT: 170.25202
SMILES: CC1CN1CC(CN2CC2C)O
Structure:
CAS RN: 16031-26-8
CAS Name: 3-aminobenzene-1,2-dicarbohydrazide
OPENEYE Name: 3-aminobenzene-1,2-dicarbohydrazide
IUPAC Name: 3-aminobenzene-1,2-dicarbohydrazide
SYSTEMATIC NAME: 3-azanylbenzene-1,2-dicarbohydrazide
MOLECULAR FORMULA: C8H11N5O2
MOLECULAR WEIGHT: 209.20524
SMILES: C1=CC(=C(C(=C1)N)C(=O)NN)C(=O)NN
Structure:
CAS RN: 40249-62-5
CAS Name: N-diaminophosphorylaniline
OPENEYE Name: N-diaminophosphorylaniline
IUPAC Name: N-diaminophosphorylaniline
SYSTEMATIC NAME: N-bis(azanyl)phosphorylaniline
MOLECULAR FORMULA: C6H10N3OP
MOLECULAR WEIGHT: 171.136861
SMILES: C1=CC=C(C=C1)NP(=O)(N)N
Structure:
CAS RN: 90084-48-3
CAS Name: 2,3-dihydroxypiperazine-1,4-dicarboxaldehyde
OPENEYE Name: 2,3-dihydroxypiperazine-1,4-dicarbaldehyde
IUPAC Name: 2,3-dihydroxypiperazine-1,4-dicarbaldehyde
SYSTEMATIC NAME: 2,3-bis(oxidanyl)piperazine-1,4-dicarbaldehyde
MOLECULAR FORMULA: C6H10N2O4
MOLECULAR WEIGHT: 174.1546
SMILES: C1CN(C(C(N1C=O)O)O)C=O
Structure:
CAS RN: 74978-28-2
CAS Name: 1-chloro-4-[1-(4-chlorophenyl)-2-ethylbut-1-enyl]benzene
OPENEYE Name: 1-chloro-4-[1-(4-chlorophenyl)-2-ethyl-but-1-enyl]benzene
IUPAC Name: 1-chloro-4-[1-(4-chlorophenyl)-2-ethylbut-1-enyl]benzene
SYSTEMATIC NAME: 1-chloranyl-4-[1-(4-chlorophenyl)-2-ethyl-but-1-enyl]benzene
MOLECULAR FORMULA: C18H18Cl2
MOLECULAR WEIGHT: 305.24152
SMILES: CCC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)CC
Structure:
CAS RN: 6942-36-5
CAS Name: 2-bromo-5-nitrobenzoic acid methyl ester
OPENEYE Name: methyl 2-bromo-5-nitro-benzoate
IUPAC Name: methyl 2-bromo-5-nitrobenzoate
SYSTEMATIC NAME: methyl 2-bromanyl-5-nitro-benzoate
MOLECULAR FORMULA: C8H6BrNO4
MOLECULAR WEIGHT: 260.04154
SMILES: COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Br
Structure:
CAS RN: 17874-78-1
CAS Name: N-(9H-fluoren-9-yl)-2,2,2-trifluoroacetamide
OPENEYE Name: N-(9H-fluoren-9-yl)-2,2,2-trifluoro-acetamide
IUPAC Name: N-(9H-fluoren-9-yl)-2,2,2-trifluoroacetamide
SYSTEMATIC NAME: 2,2,2-tris(fluoranyl)-N-(9H-fluoren-9-yl)ethanamide
MOLECULAR FORMULA: C15H10F3NO
MOLECULAR WEIGHT: 277.24121
SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)NC(=O)C(F)(F)F
Structure:
CAS RN: 82824-02-0
CAS Name: 1-(7-fluoro-9-oxo-2-fluorenyl)pyrrole-2,5-dione
OPENEYE Name: 1-(7-fluoro-9-oxo-fluoren-2-yl)pyrrole-2,5-dione
IUPAC Name: 1-(7-fluoro-9-oxofluoren-2-yl)pyrrole-2,5-dione
SYSTEMATIC NAME: 1-(7-fluoranyl-9-oxidanylidene-fluoren-2-yl)pyrrole-2,5-dione
MOLECULAR FORMULA: C17H8FNO3
MOLECULAR WEIGHT: 293.248723
SMILES: C1=CC2=C(C=C1N3C(=O)C=CC3=O)C(=O)C4=C2C=CC(=C4)F
Structure:
CAS RN: 7255-73-4
CAS Name: 4-[(7-fluoro-9-oxo-2-fluorenyl)amino]-4-oxo-2-butenoic acid
OPENEYE Name: 4-[(7-fluoro-9-oxo-fluoren-2-yl)amino]-4-oxo-but-2-enoic acid
IUPAC Name: 4-[(7-fluoro-9-oxofluoren-2-yl)amino]-4-oxobut-2-enoic acid
SYSTEMATIC NAME: 4-[(7-fluoranyl-9-oxidanylidene-fluoren-2-yl)amino]-4-oxidanylidene-but-2-enoic acid
MOLECULAR FORMULA: C17H10FNO4
MOLECULAR WEIGHT: 311.264003
SMILES: C1=CC2=C(C=C1NC(=O)C=CC(=O)O)C(=O)C3=C2C=CC(=C3)F
Structure:
CAS RN: 6942-27-4
CAS Name: 9-dimethoxyphosphoryl-9H-fluorene-1-carboxylic acid
OPENEYE Name: 9-dimethoxyphosphoryl-9H-fluorene-1-carboxylic acid
IUPAC Name: 9-dimethoxyphosphoryl-9H-fluorene-1-carboxylic acid
SYSTEMATIC NAME: 9-dimethoxyphosphoryl-9H-fluorene-1-carboxylic acid
MOLECULAR FORMULA: C16H15O5P
MOLECULAR WEIGHT: 318.261061
SMILES: COP(=O)(C1C2=CC=CC=C2C3=C1C(=CC=C3)C(=O)O)OC
Structure:
CAS RN: 54293-04-8
CAS Name: (1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-6-(2-hydroxyethyl)-9a,11a-dimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
OPENEYE Name: (1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-6-(2-hydroxyethyl)-9a,11a-dimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
IUPAC Name: (1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-6-(2-hydroxyethyl)-9a,11a-dimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SYSTEMATIC NAME: (1S,3aS,3bS,9aR,9bS,11aS)-1-ethanoyl-6-(2-hydroxyethyl)-9a,11a-dimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
MOLECULAR FORMULA: C22H33NO3
MOLECULAR WEIGHT: 359.50232
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)N4CCO)C)C
Structure:
CAS RN: 7291-41-0
CAS Name: (8R,9S,13S,14S,17S)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
OPENEYE Name: (8R,9S,13S,14S,17S)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
IUPAC Name: (8R,9S,13S,14S,17S)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SYSTEMATIC NAME: (8R,9S,13S,14S,17S)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
MOLECULAR FORMULA: C18H22O2
MOLECULAR WEIGHT: 270.36608
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O
Structure:
CAS RN: 6942-20-7
CAS Name: 3-[4-(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoic acid ethyl ester
OPENEYE Name: ethyl 3-[4-(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
IUPAC Name: ethyl 3-[4-(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SYSTEMATIC NAME: ethyl 3-[4-(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
MOLECULAR FORMULA: C11H20O5
MOLECULAR WEIGHT: 232.2735
SMILES: CCOC(=O)CCC1(OCC(O1)COC)C
Structure:
CAS RN: 845-05-6
CAS Name: tripropoxymethylbenzene
OPENEYE Name: tripropoxymethylbenzene
IUPAC Name: tripropoxymethylbenzene
SYSTEMATIC NAME: tripropoxymethylbenzene
MOLECULAR FORMULA: C16H26O3
MOLECULAR WEIGHT: 266.37584
SMILES: CCCOC(C1=CC=CC=C1)(OCCC)OCCC
Structure:
CAS RN: 7249-59-4
CAS Name: N-butyl-N-phenylcarbamic acid butyl ester
OPENEYE Name: butyl N-butyl-N-phenyl-carbamate
IUPAC Name: butyl N-butyl-N-phenylcarbamate
SYSTEMATIC NAME: butyl N-butyl-N-phenyl-carbamate
MOLECULAR FORMULA: C15H23NO2
MOLECULAR WEIGHT: 249.34862
SMILES: CCCCN(C1=CC=CC=C1)C(=O)OCCCC
Structure:
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