CAS RN: 114-49-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C17H21NO4
MOLECULAR WEIGHT: 303.35294
SMILES: CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4
Structure:
CAS RN: 623-73-4
CAS Name: (E)-2-diazonio-1-ethoxyethenolate
OPENEYE Name: (E)-2-diazonio-1-ethoxy-ethenolate
IUPAC Name: (E)-2-diazonio-1-ethoxyethenolate
SYSTEMATIC NAME: (E)-2-diazonio-1-ethoxy-ethenolate
MOLECULAR FORMULA: C4H6N2O2
MOLECULAR WEIGHT: 114.10264
SMILES: CCO/C(=C/[N+]#N)/[O-]
Structure:
CAS RN: 4688-60-2
CAS Name: (2E,4E)-5-(dimethylamino)penta-2,4-dienal
OPENEYE Name: (2E,4E)-5-(dimethylamino)penta-2,4-dienal
IUPAC Name: (2E,4E)-5-(dimethylamino)penta-2,4-dienal
SYSTEMATIC NAME: (2E,4E)-5-(dimethylamino)penta-2,4-dienal
MOLECULAR FORMULA: C7H11NO
MOLECULAR WEIGHT: 125.16834
SMILES: CN(C)/C=C/C=C/C=O
Structure:
CAS RN: 927-63-9
CAS Name: (E)-3-(dimethylamino)-2-propenal
OPENEYE Name: (E)-3-(dimethylamino)prop-2-enal
IUPAC Name: (E)-3-(dimethylamino)prop-2-enal
SYSTEMATIC NAME: (E)-3-(dimethylamino)prop-2-enal
MOLECULAR FORMULA: C5H9NO
MOLECULAR WEIGHT: 99.13106
SMILES: CN(C)/C=C/C=O
Structure:
CAS RN: 479-12-9
CAS Name: 6-benzofuro[3,2-c][1]benzopyranone
OPENEYE Name: benzofuro[3,2-c]chromen-6-one
IUPAC Name: [1]benzofuro[3,2-c]chromen-6-one
SYSTEMATIC NAME: [1]benzofuro[3,2-c]chromen-6-one
MOLECULAR FORMULA: C15H8O3
MOLECULAR WEIGHT: 236.22222
SMILES: C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O
Structure:
CAS RN: 73-89-2
CAS Name: 2-phosphonooxy-2-propenoate
OPENEYE Name: 2-phosphonooxyprop-2-enoate
IUPAC Name: 2-phosphonooxyprop-2-enoate
SYSTEMATIC NAME: 2-phosphonooxyprop-2-enoate
MOLECULAR FORMULA: C3H4O6P-
MOLECULAR WEIGHT: 167.034021
SMILES: C=C(C(=O)[O-])OP(=O)(O)O
Structure:
CAS RN: 10030-74-7
CAS Name: (E)-9-hexadecenoic acid methyl ester
OPENEYE Name: methyl (E)-hexadec-9-enoate
IUPAC Name: methyl (E)-hexadec-9-enoate
SYSTEMATIC NAME: methyl (E)-hexadec-9-enoate
MOLECULAR FORMULA: C17H32O2
MOLECULAR WEIGHT: 268.43478
SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC
Structure:
CAS RN: 550-33-4
CAS Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-5-(9-purinyl)oxolane-3,4-diol
OPENEYE Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-5-purin-9-yl-tetrahydrofuran-3,4-diol
IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
SYSTEMATIC NAME: (2R,3R,4R,5S)-2-(hydroxymethyl)-5-purin-9-yl-oxolane-3,4-diol
MOLECULAR FORMULA: C10H12N4O4
MOLECULAR WEIGHT: 252.22668
SMILES: C1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@H](O3)CO)O)O
Structure:
CAS RN: 961-29-5
CAS Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1-[2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C15H12O4
MOLECULAR WEIGHT: 256.25338
SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Structure:
CAS RN: 13745-20-5
CAS Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1-[2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C15H12O4
MOLECULAR WEIGHT: 256.25338
SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Structure:
CAS RN: 15131-80-3
CAS Name: (E)-1,3-bis(2-hydroxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C15H12O3
MOLECULAR WEIGHT: 240.25398
SMILES: C1=CC=C(C(=C1)/C=C/C(=O)C2=CC=CC=C2O)O
Structure:
CAS RN: 1214-47-7
CAS Name: (E)-1-(2-hydroxyphenyl)-3-phenyl-2-propen-1-one
OPENEYE Name: (E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
IUPAC Name: (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
SYSTEMATIC NAME: (E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
MOLECULAR FORMULA: C15H12O2
MOLECULAR WEIGHT: 224.25458
SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O
Structure:
CAS RN: 888-12-0
CAS Name: (E)-1-(2-hydroxyphenyl)-3-phenyl-2-propen-1-one
OPENEYE Name: (E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
IUPAC Name: (E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
SYSTEMATIC NAME: (E)-1-(2-hydroxyphenyl)-3-phenyl-prop-2-en-1-one
MOLECULAR FORMULA: C15H12O2
MOLECULAR WEIGHT: 224.25458
SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O
Structure:
CAS RN: 522-66-7
CAS Name: (S)-[(2R,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol
OPENEYE Name: (S)-[(2R,4R,5S)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol
IUPAC Name: (S)-[(2R,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SYSTEMATIC NAME: (S)-[(2R,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
MOLECULAR FORMULA: C20H26N2O2
MOLECULAR WEIGHT: 326.43264
SMILES: CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
Structure:
CAS RN: 60354-62-3
CAS Name: (2R)-2-(2-hydroxypropan-2-yl)-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
OPENEYE Name: (2R)-2-(1-hydroxy-1-methyl-ethyl)-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
IUPAC Name: (2R)-2-(2-hydroxypropan-2-yl)-5-methyl-2,3-dihydrofuro[3,2-c]quinolin-4-one
SYSTEMATIC NAME: (2R)-5-methyl-2-(2-oxidanylpropan-2-yl)-2,3-dihydrofuro[3,2-c]quinolin-4-one
MOLECULAR FORMULA: C15H17NO3
MOLECULAR WEIGHT: 259.30038
SMILES: CC(C)([C@H]1CC2=C(O1)C3=CC=CC=C3N(C2=O)C)O
Structure:
CAS RN: 6018-35-5
CAS Name: (13R,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
OPENEYE Name: (13R,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
IUPAC Name: (13R,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SYSTEMATIC NAME: (13R,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
MOLECULAR FORMULA: C22H27NO4
MOLECULAR WEIGHT: 369.45408
SMILES: C[C@H]1[C@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
Structure:
CAS RN: 485-51-8
CAS Name: (6R)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
OPENEYE Name: (6R)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
IUPAC Name: (6R)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (6R)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C21H21NO6
MOLECULAR WEIGHT: 383.39454
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1[C@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC
Structure:
CAS RN: 837-75-2
CAS Name: (1S)-7-methoxy-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
OPENEYE Name: (1S)-7-methoxy-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
IUPAC Name: (1S)-7-methoxy-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SYSTEMATIC NAME: (1S)-7-methoxy-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
MOLECULAR FORMULA: C14H18N2O
MOLECULAR WEIGHT: 230.30552
SMILES: C[C@H]1C2=C(CCN1C)C3=C(N2)C=C(C=C3)OC
Structure:
CAS RN: 519-02-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H24N2O
MOLECULAR WEIGHT: 248.36386
SMILES: C1C[C@H]2[C@@H]3CCCN4[C@@H]3[C@H](CCC4)CN2C(=O)C1
Structure:
CAS RN: 169104-35-2
CAS Name: (E)-3-octene
OPENEYE Name: (E)-oct-3-ene
IUPAC Name: (E)-oct-3-ene
SYSTEMATIC NAME: (E)-oct-3-ene
MOLECULAR FORMULA: C8H16
MOLECULAR WEIGHT: 112.21264
SMILES: CCCC/C=C/CC
Structure:
CAS RN: 592-98-3
CAS Name: (E)-3-octene
OPENEYE Name: (E)-oct-3-ene
IUPAC Name: (E)-oct-3-ene
SYSTEMATIC NAME: (E)-oct-3-ene
MOLECULAR FORMULA: C8H16
MOLECULAR WEIGHT: 112.21264
SMILES: CCCC/C=C/CC
Structure:
CAS RN: 62777-59-7
CAS Name: (E)-3-octene
OPENEYE Name: (E)-oct-3-ene
IUPAC Name: (E)-oct-3-ene
SYSTEMATIC NAME: (E)-oct-3-ene
MOLECULAR FORMULA: C8H16
MOLECULAR WEIGHT: 112.21264
SMILES: CCCC/C=C/CC
Structure:
CAS RN: 81624-05-7
CAS Name: (E)-3-octene
OPENEYE Name: (E)-oct-3-ene
IUPAC Name: (E)-oct-3-ene
SYSTEMATIC NAME: (E)-oct-3-ene
MOLECULAR FORMULA: C8H16
MOLECULAR WEIGHT: 112.21264
SMILES: CCCC/C=C/CC
Structure:
CAS RN: 18110-87-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C16H12N2O3
MOLECULAR WEIGHT: 280.27808
SMILES: COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC
Structure:
CAS RN: 32791-84-7
CAS Name: (3S,5S,6R,8S,9S,10S,12S,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-2-oxanyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
OPENEYE Name: (3S,5S,6R,8S,9S,10S,12S,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
IUPAC Name: (3S,5S,6R,8S,9S,10S,12S,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
SYSTEMATIC NAME: (3S,5S,6R,8S,9S,10S,12S,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
MOLECULAR FORMULA: C30H52O4
MOLECULAR WEIGHT: 476.73148
SMILES: C[C@]1(CCCC(O1)(C)C)[C@@H]2CC[C@@]3([C@@H]2[C@H](C[C@@H]4[C@@]3(C[C@H]([C@H]5[C@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C
Structure:
CAS RN: 156-60-5
CAS Name: (E)-1,2-dichloroethene
OPENEYE Name: (E)-1,2-dichloroethylene
IUPAC Name: (E)-1,2-dichloroethene
SYSTEMATIC NAME: (E)-1,2-bis(chloranyl)ethene
MOLECULAR FORMULA: C2H2Cl2
MOLECULAR WEIGHT: 96.94328
SMILES: C(=C/Cl)\Cl
Structure:
CAS RN: 540-59-0
CAS Name: (E)-1,2-dichloroethene
OPENEYE Name: (E)-1,2-dichloroethylene
IUPAC Name: (E)-1,2-dichloroethene
SYSTEMATIC NAME: (E)-1,2-bis(chloranyl)ethene
MOLECULAR FORMULA: C2H2Cl2
MOLECULAR WEIGHT: 96.94328
SMILES: C(=C/Cl)\Cl
Structure:
CAS RN: 43695-79-0
CAS Name: (E)-1,2-dichloroethene
OPENEYE Name: (E)-1,2-dichloroethylene
IUPAC Name: (E)-1,2-dichloroethene
SYSTEMATIC NAME: (E)-1,2-bis(chloranyl)ethene
MOLECULAR FORMULA: C2H2Cl2
MOLECULAR WEIGHT: 96.94328
SMILES: C(=C/Cl)\Cl
Structure:
CAS RN: 2065-66-9
CAS Name: methyl(triphenyl)phosphonium iodide
OPENEYE Name: methyl(triphenyl)phosphonium iodide
IUPAC Name: methyl(triphenyl)phosphanium iodide
SYSTEMATIC NAME: methyl(triphenyl)phosphanium iodide
MOLECULAR FORMULA: C19H18IP
MOLECULAR WEIGHT: 404.224451
SMILES: C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[I-]
Structure:
CAS RN: 2236-01-3
CAS Name: 2-oxopropyl(triphenyl)phosphonium bromide
OPENEYE Name: acetonyl(triphenyl)phosphonium bromide
IUPAC Name: 2-oxopropyl(triphenyl)phosphanium bromide
SYSTEMATIC NAME: 2-oxidanylidenepropyl(triphenyl)phosphanium bromide
MOLECULAR FORMULA: C21H20BrOP
MOLECULAR WEIGHT: 399.260661
SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
Structure:
CAS RN: 52152-47-3
CAS Name: (2S)-2-acetamido-3-methylbutanoic acid methyl ester
OPENEYE Name: methyl (2S)-2-acetamido-3-methyl-butanoate
IUPAC Name: methyl (2S)-2-acetamido-3-methylbutanoate
SYSTEMATIC NAME: methyl (2S)-2-acetamido-3-methyl-butanoate
MOLECULAR FORMULA: C8H15NO3
MOLECULAR WEIGHT: 173.2096
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)C
Structure:
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