CAS RN: 79121-49-6
CAS Name: 6-amino-2-methyl-2-heptanol; 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid; 1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
OPENEYE Name: 6-amino-2-methyl-heptan-2-ol; 1-benzhydryl-4-[(E)-cinnamyl]piperazine; 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
IUPAC Name: 6-amino-2-methylheptan-2-ol; 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine; 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
SYSTEMATIC NAME: 6-azanyl-2-methyl-heptan-2-ol; 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoic acid; 1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
MOLECULAR FORMULA: C43H57N7O5
MOLECULAR WEIGHT: 751.95658
SMILES: CC(CCCC(C)(C)O)N.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
Structure:
CAS RN: 79028-60-7
CAS Name: (2Z,4E)-2-amino-5-phenylpenta-2,4-dienoic acid
OPENEYE Name: (2Z,4E)-2-amino-5-phenyl-penta-2,4-dienoic acid
IUPAC Name: (2Z,4E)-2-amino-5-phenylpenta-2,4-dienoic acid
SYSTEMATIC NAME: (2Z,4E)-2-azanyl-5-phenyl-penta-2,4-dienoic acid
MOLECULAR FORMULA: C11H11NO2
MOLECULAR WEIGHT: 189.21054
SMILES: C1=CC=C(C=C1)/C=C/C=C(/C(=O)O)\N
Structure:
CAS RN: 78610-63-6
CAS Name: (E)-2-octadecenoic acid [2-hexadecoxy-3-[(E)-1-oxooctadec-2-enoxy]propyl] ester
OPENEYE Name: [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxy-propyl] (E)-octadec-2-enoate
IUPAC Name: [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxypropyl] (E)-octadec-2-enoate
SYSTEMATIC NAME: [2-hexadecoxy-3-[(E)-octadec-2-enoyl]oxy-propyl] (E)-octadec-2-enoate
MOLECULAR FORMULA: C55H104O5
MOLECULAR WEIGHT: 845.41126
SMILES: CCCCCCCCCCCCCCCCOC(COC(=O)/C=C/CCCCCCCCCCCCCCC)COC(=O)/C=C/CCCCCCCCCCCCCCC
Structure:
CAS RN: 78529-90-5
CAS Name: [(2E,6E)-nona-2,6-dienyl]benzene
OPENEYE Name: [(2E,6E)-nona-2,6-dienyl]benzene
IUPAC Name: [(2E,6E)-nona-2,6-dienyl]benzene
SYSTEMATIC NAME: [(2E,6E)-nona-2,6-dienyl]benzene
MOLECULAR FORMULA: C15H20
MOLECULAR WEIGHT: 200.3193
SMILES: CC/C=C/CC/C=C/CC1=CC=CC=C1
Structure:
CAS RN: 78436-01-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C55H71N3O22
MOLECULAR WEIGHT: 1126.15914
SMILES: C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O.C[C@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O
Structure:
CAS RN: 77698-97-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H34O4
MOLECULAR WEIGHT: 386.52436
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3C5C[C@@H]4C/C(=C\C(=O)O5)/CO)C)O
Structure:
CAS RN: 77257-37-5
CAS Name: (E)-1-chloro-3-ethyl-3-pent-1-en-4-ynol; 2-(diphenylmethyl)oxy-N,N-dimethylethanamine; hydrochloride
OPENEYE Name: 2-benzhydryloxy-N,N-dimethyl-ethanamine; (E)-1-chloro-3-ethyl-pent-1-en-4-yn-3-ol; hydrochloride
IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine; (E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol; hydrochloride
SYSTEMATIC NAME: (E)-1-chloranyl-3-ethyl-pent-1-en-4-yn-3-ol; 2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine; hydrochloride
MOLECULAR FORMULA: C24H31Cl2NO2
MOLECULAR WEIGHT: 436.41444
SMILES: CCC(/C=C/Cl)(C#C)O.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl
Structure:
CAS RN: 77124-32-4
CAS Name: phosphono [(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate
OPENEYE Name: phosphono [(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate
IUPAC Name: phosphono [(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate
SYSTEMATIC NAME: phosphono [(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate
MOLECULAR FORMULA: C55H94O7P2
MOLECULAR WEIGHT: 929.278182
SMILES: CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
Structure:
CAS RN: 76465-76-4
CAS Name: (5Z)-3,6,10-trimethyl-7,8,9,10-tetrahydro-4H-cyclodeca[b]furan-11-one
OPENEYE Name: (5Z)-3,6,10-trimethyl-7,8,9,10-tetrahydro-4H-cyclodeca[b]furan-11-one
IUPAC Name: (5Z)-3,6,10-trimethyl-7,8,9,10-tetrahydro-4H-cyclodeca[b]furan-11-one
SYSTEMATIC NAME: (5Z)-3,6,10-trimethyl-7,8,9,10-tetrahydro-4H-cyclodeca[b]furan-11-one
MOLECULAR FORMULA: C15H20O2
MOLECULAR WEIGHT: 232.3181
SMILES: CC1CCC/C(=C\CC2=C(C1=O)OC=C2C)/C
Structure:
CAS RN: 76448-37-8
CAS Name: [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl]-methoxyphosphinic acid
OPENEYE Name: [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)vinyl]-methoxy-phosphinic acid
IUPAC Name: [(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl]-methoxyphosphinic acid
SYSTEMATIC NAME: [(Z)-2-chloranyl-1-[2,4,5-tris(chloranyl)phenyl]ethenyl]-methoxy-phosphinic acid
MOLECULAR FORMULA: C9H7Cl4O3P
MOLECULAR WEIGHT: 335.935841
SMILES: COP(=O)(/C(=C\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl)O
Structure:
CAS RN: 76391-87-2
CAS Name: (Z)-2,3-diphenyl-2-propenoic acid 2-(dimethylamino)ethyl ester
OPENEYE Name: 2-(dimethylamino)ethyl (Z)-2,3-diphenylprop-2-enoate
IUPAC Name: 2-(dimethylamino)ethyl (Z)-2,3-diphenylprop-2-enoate
SYSTEMATIC NAME: 2-(dimethylamino)ethyl (Z)-2,3-diphenylprop-2-enoate
MOLECULAR FORMULA: C19H21NO2
MOLECULAR WEIGHT: 295.37554
SMILES: CN(C)CCOC(=O)/C(=C\C1=CC=CC=C1)/C2=CC=CC=C2
Structure:
CAS RN: 76207-52-8
CAS Name: (E)-2-butenedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine; (8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren
OPENEYE Name: (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine; (8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine; (8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-o
SYSTEMATIC NAME: (E)-but-2-enedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine; (8S,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phe
MOLECULAR FORMULA: C47H59ClFNO10
MOLECULAR WEIGHT: 852.423463
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 75399-55-2
CAS Name: (11Z,13E)-6-[(4,5-dihydroxy-4,6-dimethyl-2-oxanyl)oxy]-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
OPENEYE Name: (11Z,13E)-6-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
IUPAC Name: (11Z,13E)-6-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SYSTEMATIC NAME: (11Z,13E)-6-[4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-7,16-diethyl-5,9,13,15-tetramethyl-4-oxidanyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
MOLECULAR FORMULA: C30H50O8
MOLECULAR WEIGHT: 538.7132
SMILES: CCC1CC(C(=O)/C=C\C(=C\C(C(OC(=O)CC(C(C1OC2CC(C(C(O2)C)O)(C)O)C)O)CC)C)\C)C
Structure:
CAS RN: 75225-31-9
CAS Name: (2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
OPENEYE Name: (2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
IUPAC Name: (2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
SYSTEMATIC NAME: (2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
MOLECULAR FORMULA: C20H34O2
MOLECULAR WEIGHT: 306.48276
SMILES: CC(=C[C@H](C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)O)C
Structure:
CAS RN: 73347-42-9
CAS Name: (5E,8Z,11R,12Z,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraenoic acid
OPENEYE Name: (5E,8Z,11R,12Z,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
IUPAC Name: (5E,8Z,11R,12Z,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
SYSTEMATIC NAME: (5E,8Z,11R,12Z,14Z)-11-(dioxidanyl)icosa-5,8,12,14-tetraenoic acid
MOLECULAR FORMULA: C20H32O4
MOLECULAR WEIGHT: 336.46568
SMILES: CCCCC/C=C\C=C/[C@@H](C/C=C\C/C=C/CCCC(=O)O)OO
Structure:
CAS RN: 73151-68-5
CAS Name: (5E,8Z,10Z,12S)-12-hydroperoxyheptadeca-5,8,10-trienoic acid
OPENEYE Name: (5E,8Z,10Z,12S)-12-hydroperoxyheptadeca-5,8,10-trienoic acid
IUPAC Name: (5E,8Z,10Z,12S)-12-hydroperoxyheptadeca-5,8,10-trienoic acid
SYSTEMATIC NAME: (5E,8Z,10Z,12S)-12-(dioxidanyl)heptadeca-5,8,10-trienoic acid
MOLECULAR FORMULA: C17H28O4
MOLECULAR WEIGHT: 296.40182
SMILES: CCCCC[C@@H](/C=C\C=C/C/C=C/CCCC(=O)O)OO
Structure:
CAS RN: 72580-46-2
CAS Name: 7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
OPENEYE Name: 7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
IUPAC Name: 7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
SYSTEMATIC NAME: 7-[(1S,4R,5R,6R)-2-oxidanylidene-5-[(E,3S)-3-oxidanyloct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
MOLECULAR FORMULA: C21H34O5
MOLECULAR WEIGHT: 366.49166
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)C(=O)O2)O
Structure:
CAS RN: 72517-81-8
CAS Name: 7-[(1R,2S,3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
OPENEYE Name: 7-[(1R,2S,3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
IUPAC Name: 7-[(1R,2S,3R,4S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SYSTEMATIC NAME: 7-[(1R,2S,3R,4S)-3-[(E,3S)-3-oxidanyloct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
MOLECULAR FORMULA: C21H36O4
MOLECULAR WEIGHT: 352.50814
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1CCCCCCC(=O)O)CO2)O
Structure:
CAS RN: 71897-84-2
CAS Name: (E)-4-amino-4-methyl-2-pentenedioic acid
OPENEYE Name: (E)-4-amino-4-methyl-pent-2-enedioic acid
IUPAC Name: (E)-4-amino-4-methylpent-2-enedioic acid
SYSTEMATIC NAME: (E)-4-azanyl-4-methyl-pent-2-enedioic acid
MOLECULAR FORMULA: C6H9NO4
MOLECULAR WEIGHT: 159.13996
SMILES: CC(/C=C/C(=O)O)(C(=O)O)N
Structure:
CAS RN: 71843-98-6
CAS Name: (3S,6Z,8Z,13Z,15R,16R,19R)-3-hydroxy-7,15,19-trimethyl-16-propan-2-yl-17,24-dioxa-11,20,25-triazabicyclo[20.2.1]pentacosa-1(25),6,8,13,22-pentaene-12,18,21-trione
OPENEYE Name: (3S,6Z,8Z,13Z,15R,16R,19R)-3-hydroxy-16-isopropyl-7,15,19-trimethyl-17,24-dioxa-11,20,25-triazabicyclo[20.2.1]pentacosa-1(25),6,8,13,22-pentaene-12,18,21-trione
IUPAC Name: (3S,6Z,8Z,13Z,15R,16R,19R)-3-hydroxy-7,15,19-trimethyl-16-propan-2-yl-17,24-dioxa-11,20,25-triazabicyclo[20.2.1]pentacosa-1(25),6,8,13,22-pentaene-12,18,21-trione
SYSTEMATIC NAME: (3S,6Z,8Z,13Z,15R,16R,19R)-7,15,19-trimethyl-3-oxidanyl-16-propan-2-yl-17,24-dioxa-11,20,25-triazabicyclo[20.2.1]pentacosa-1(25),6,8,13,22-pentaene-12,18,21-trione
MOLECULAR FORMULA: C26H37N3O6
MOLECULAR WEIGHT: 487.58848
SMILES: C[C@@H]1/C=C\C(=O)NC/C=C\C(=C/CC[C@@H](CC2=NC(=CO2)C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)\C
Structure:
CAS RN: 71033-47-1
CAS Name: (E)-2-(5-phenylpentyl)-2-butenedioic acid
OPENEYE Name: (E)-2-(5-phenylpentyl)but-2-enedioic acid
IUPAC Name: (E)-2-(5-phenylpentyl)but-2-enedioic acid
SYSTEMATIC NAME: (E)-2-(5-phenylpentyl)but-2-enedioic acid
MOLECULAR FORMULA: C15H18O4
MOLECULAR WEIGHT: 262.30102
SMILES: C1=CC=C(C=C1)CCCCC/C(=C\C(=O)O)/C(=O)O
Structure:
CAS RN: 70762-66-2
CAS Name: N-[5-(diethylamino)pentan-2-yl]-2-[(E)-2-(5-nitro-2-furanyl)ethenyl]-4-quinolinecarboxamide
OPENEYE Name: N-[4-(diethylamino)-1-methyl-butyl]-2-[(E)-2-(5-nitro-2-furyl)vinyl]quinoline-4-carboxamide
IUPAC Name: N-[5-(diethylamino)pentan-2-yl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
SYSTEMATIC NAME: N-[5-(diethylamino)pentan-2-yl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
MOLECULAR FORMULA: C25H30N4O4
MOLECULAR WEIGHT: 450.5301
SMILES: CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=CC=CC=C21)/C=C/C3=CC=C(O3)[N+](=O)[O-]
Structure:
CAS RN: 70711-60-3
CAS Name: (Z,2R)-2-hydroxy-N-[(2S,4E,8E)-3-hydroxy-9-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]octadeca-4,8-dien-2-yl]-3-octadecenamide
OPENEYE Name: (Z,2R)-2-hydroxy-N-[(1S,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]octadec-3-enamide
IUPAC Name: (Z,2R)-2-hydroxy-N-[(2S,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadec-3-enamide
SYSTEMATIC NAME: (Z,2R)-N-[(2S,4E,8E)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-9-methyl-3-oxidanyl-octadeca-4,8-dien-2-yl]-2-oxidanyl-octadec-3-enamide
MOLECULAR FORMULA: C43H79NO9
MOLECULAR WEIGHT: 754.08866
SMILES: CCCCCCCCCCCCCC/C=C\[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
Structure:
CAS RN: 70711-59-0
CAS Name: (Z)-7-[(1R,4S,5R,6R)-5-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]-5-heptenoic acid
OPENEYE Name: (Z)-7-[(1R,4S,5R,6R)-5-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
IUPAC Name: (Z)-7-[(1R,4S,5R,6R)-5-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
SYSTEMATIC NAME: (Z)-7-[(1R,4S,5R,6R)-5-[(E)-3-oxidanylideneoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid
MOLECULAR FORMULA: C20H30O5
MOLECULAR WEIGHT: 350.4492
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C\CCCC(=O)O)OO2
Structure:
CAS RN: 69935-29-1
CAS Name: 2-[[3-(1H-imidazol-5-yl)-1-oxo-2-[[(E)-1-oxo-2-[[oxo-(1-phenylmethoxycarbonyl-2-pyrrolidinyl)methyl]amino]-3-phenylprop-2-enyl]amino]propyl]amino]-4-methylpentanoic acid
OPENEYE Name: 2-[[2-[[(E)-2-[(1-benzyloxycarbonylpyrrolidine-2-carbonyl)amino]-3-phenyl-prop-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid
IUPAC Name: 2-[[3-(1H-imidazol-5-yl)-2-[[(E)-3-phenyl-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]prop-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SYSTEMATIC NAME: 2-[[3-(1H-imidazol-5-yl)-2-[[(E)-3-phenyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)carbonylamino]prop-2-enoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
MOLECULAR FORMULA: C34H40N6O7
MOLECULAR WEIGHT: 644.7174
SMILES: CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)/C(=C\C2=CC=CC=C2)/NC(=O)C3CCCN3C(=O)OCC4=CC=CC=C4
Structure:
CAS RN: 69879-46-5
CAS Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-1-cyclohexanol
OPENEYE Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-cyclohexanol
IUPAC Name: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
SYSTEMATIC NAME: (1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoranyl-4-methylidene-cyclohexan-1-ol
MOLECULAR FORMULA: C27H43FO
MOLECULAR WEIGHT: 402.628123
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)F)O)C
Structure:
CAS RN: 69743-59-5
CAS Name: [5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] 1-[[1-oxo-3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propyl]amino]pr
OPENEYE Name: ferric [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id
IUPAC Name: [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-
SYSTEMATIC NAME: [5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3
MOLECULAR FORMULA: C63H88FeN14O14P
MOLECULAR WEIGHT: 1352.276981
SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Fe+3]
Structure:
CAS RN: 69381-99-3
CAS Name: 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
OPENEYE Name: 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
IUPAC Name: 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
SYSTEMATIC NAME: 2-cyclohexyl-2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
MOLECULAR FORMULA: C19H30O4
MOLECULAR WEIGHT: 322.4391
SMILES: CC(=CCC/C(=C/CC(C1CCCCC1)(C(=O)O)C(=O)O)/C)C
Structure:
CAS RN: 69282-19-5
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C40H33N3O16
MOLECULAR WEIGHT: 811.70052
SMILES: CC1/C=C(\C(=O)C2=C3C(=CC(=C2O)C)C(=O)C4=C(C3=O)OC(CN4)(C(=O)C(C1O/C(=C/5\C(=O)C(=O)C=C(N5)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7)OC)O)/O)O)C)/C
Structure:
CAS RN: 69281-30-7
CAS Name: (E)-4-decenethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
OPENEYE Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-dec-4-enethioate
IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-dec-4-enethioate
SYSTEMATIC NAME: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-dec-4-enethioate
MOLECULAR FORMULA: C31H52N7O17P3S
MOLECULAR WEIGHT: 919.767563
SMILES: CCCCC/C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
Structure:
CAS RN: 69239-55-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C35H45NO10
MOLECULAR WEIGHT: 639.7325
SMILES: CC1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C\C(C(C(C(C(C(C(C1O)C)O)C)O)C)O)CO)/C)/C
Structure:
CAS RN: 69222-83-9
CAS Name: (E)-9-octadecenoic acid [2-[(E)-1-oxooctadec-9-enoxy]-3-[[(Z)-1-oxooctadec-9-enyl]thio]propyl] ester
OPENEYE Name: [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanyl-propyl] (E)-octadec-9-enoate
IUPAC Name: [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanylpropyl] (E)-octadec-9-enoate
SYSTEMATIC NAME: [2-[(E)-octadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]sulfanyl-propyl] (E)-octadec-9-enoate
MOLECULAR FORMULA: C57H104O5S
MOLECULAR WEIGHT: 901.49766
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CSC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
Structure:
CAS RN: 69181-23-3
CAS Name: 2-[[(E)-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylprop-2-enyl]amino]-4-(methylthio)butanamide
OPENEYE Name: 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenyl-prop-2-enoyl]amino]-4-methylsulfanyl-butanamide
IUPAC Name: 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanamide
SYSTEMATIC NAME: 2-[[(E)-2-[2-[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]ethanoylamino]-3-phenyl-prop-2-enoyl]amino]-4-methylsulfanyl-butanamide
MOLECULAR FORMULA: C28H36N6O6S
MOLECULAR WEIGHT: 584.68704
SMILES: CC(C(=O)NCC(=O)N/C(=C/C1=CC=CC=C1)/C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N
Structure:
CAS RN: 68762-71-0
CAS Name: (2S)-2-[[(Z)-2-acetamido-3-(2-furanyl)-1-oxoprop-2-enyl]amino]-3-(4-hydroxyphenyl)propanoic acid
OPENEYE Name: (2S)-2-[[(Z)-2-acetamido-3-(2-furyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name: (2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SYSTEMATIC NAME: (2S)-2-[[(Z)-2-acetamido-3-(furan-2-yl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
MOLECULAR FORMULA: C18H18N2O6
MOLECULAR WEIGHT: 358.34532
SMILES: CC(=O)N/C(=C\C1=CC=CO1)/C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
Structure:
CAS RN: 67715-91-7
CAS Name: (Z)-9-octadecenoic acid [3-hydroxy-2-[1-oxo-4-(1-pyrenyl)butoxy]propyl] ester
OPENEYE Name: [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
IUPAC Name: [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
SYSTEMATIC NAME: [3-oxidanyl-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
MOLECULAR FORMULA: C41H54O5
MOLECULAR WEIGHT: 626.86446
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
Structure:
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