CAS RN: 100634-18-2
CAS Name: (2R,4S,6R)-6-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
OPENEYE Name: (2R,4S,6R)-6-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-1,2,4-triol
IUPAC Name: (2R,4S,6R)-6-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
SYSTEMATIC NAME: (2R,4S,6R)-6-[(1R,3aS,4Z,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-1,2,4-triol
MOLECULAR FORMULA: C27H44O5
MOLECULAR WEIGHT: 448.63526
SMILES: C[C@H](C[C@@H](C[C@](C)(CO)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)C
Structure:
CAS RN: 100632-37-9
CAS Name: (3E,5E,11E,13Z)-16-[(E)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
OPENEYE Name: (3E,5E,11E,13Z)-16-[(E)-2,8-dihydroxy-1,3,7-trimethyl-4-oxo-non-5-enyl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
IUPAC Name: (3E,5E,11E,13Z)-16-[(E)-3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SYSTEMATIC NAME: (3E,5E,11E,13Z)-16-[(E)-4,8-dimethyl-3,9-bis(oxidanyl)-5-oxidanylidene-dec-6-en-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-oxidanyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
MOLECULAR FORMULA: C33H52O8
MOLECULAR WEIGHT: 576.76118
SMILES: CC1C/C(=C/C=C\C(C(OC(=O)/C(=C\C(=C\C(C1O)C)\C)/OC)C(C)C(C(C)C(=O)/C=C/C(C)C(C)O)O)OC)/C
Structure:
CAS RN: 100551-77-7
CAS Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]prop-1-enyl]phenol
OPENEYE Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
IUPAC Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
SYSTEMATIC NAME: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
MOLECULAR FORMULA: C26H26F2N2O
MOLECULAR WEIGHT: 420.494246
SMILES: C1CN(CCN1C/C=C/C2=CC=C(C=C2)O)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Structure:
CAS RN: 87166-81-2
CAS Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]prop-1-enyl]phenol
OPENEYE Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
IUPAC Name: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
SYSTEMATIC NAME: 4-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]phenol
MOLECULAR FORMULA: C26H26F2N2O
MOLECULAR WEIGHT: 420.494246
SMILES: C1CN(CCN1C/C=C/C2=CC=C(C=C2)O)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
Structure:
CAS RN: 100496-46-6
CAS Name: (Z)-2-[(2,4-dichlorophenoxy)methyl]-3-fluoro-2-propen-1-amine
OPENEYE Name: (Z)-2-[(2,4-dichlorophenoxy)methyl]-3-fluoro-prop-2-en-1-amine
IUPAC Name: (Z)-2-[(2,4-dichlorophenoxy)methyl]-3-fluoroprop-2-en-1-amine
SYSTEMATIC NAME: (Z)-2-[[2,4-bis(chloranyl)phenoxy]methyl]-3-fluoranyl-prop-2-en-1-amine
MOLECULAR FORMULA: C10H10Cl2FNO
MOLECULAR WEIGHT: 250.096903
SMILES: C1=CC(=C(C=C1Cl)Cl)OC/C(=C\F)/CN
Structure:
CAS RN: 126222-05-7
CAS Name: 2-[(3aS,5Z,9Z,12aR)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]-2-propanol
OPENEYE Name: 2-[(3aS,5Z,9Z,12aR)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
IUPAC Name: 2-[(3aS,5Z,9Z,12aR)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
SYSTEMATIC NAME: 2-[(3aS,5Z,9Z,12aR)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-1-yl]propan-2-ol
MOLECULAR FORMULA: C20H32O
MOLECULAR WEIGHT: 288.46748
SMILES: C/C/1=C/CC/C(=C\C[C@]2(CC=C([C@@H]2CC1)C(C)(C)O)C)/C
Structure:
CAS RN: 78548-88-6
CAS Name: (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester
OPENEYE Name: ethyl (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate
IUPAC Name: ethyl (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SYSTEMATIC NAME: ethyl (2E,4E,6E,8E)-9-[2,6-bis(chloranyl)-4-methoxy-3-methyl-phenyl]-3,7-dimethyl-nona-2,4,6,8-tetraenoate
MOLECULAR FORMULA: C21H24Cl2O3
MOLECULAR WEIGHT: 395.31946
SMILES: CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C=C(C(=C1Cl)C)OC)Cl
Structure:
CAS RN: 78486-46-1
CAS Name: N-(4-methylphenyl)-N-[(E)-3-(4-methylphenyl)iminoprop-1-enyl]benzamide
OPENEYE Name: N-(p-tolyl)-N-[(E)-3-(p-tolylimino)prop-1-enyl]benzamide
IUPAC Name: N-(4-methylphenyl)-N-[(E)-3-(4-methylphenyl)iminoprop-1-enyl]benzamide
SYSTEMATIC NAME: N-(4-methylphenyl)-N-[(E)-3-(4-methylphenyl)iminoprop-1-enyl]benzamide
MOLECULAR FORMULA: C24H22N2O
MOLECULAR WEIGHT: 354.44428
SMILES: CC1=CC=C(C=C1)N=C/C=C/N(C2=CC=C(C=C2)C)C(=O)C3=CC=CC=C3
Structure:
CAS RN: 100496-04-6
CAS Name: (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
OPENEYE Name: (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,1R,4R)-4,5-dihydroxy-1,4,5-trimethyl-hex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
IUPAC Name: (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SYSTEMATIC NAME: (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethyl-5,6-bis(oxidanyl)hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
MOLECULAR FORMULA: C28H44O4
MOLECULAR WEIGHT: 444.64656
SMILES: C[C@H](/C=C/[C@](C)(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)C
Structure:
CAS RN: 77733-16-5
CAS Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
OPENEYE Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,4-diol
IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
SYSTEMATIC NAME: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5R)-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,4-diol
MOLECULAR FORMULA: C27H44O3
MOLECULAR WEIGHT: 416.63646
SMILES: C[C@H](CC(CC(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C
Structure:
CAS RN: 77518-34-4
CAS Name: [3-hydroxy-2-[(10Z,12Z,14Z,16Z)-1-oxooctadeca-10,12,14,16-tetraenoxy]propyl] 2-(trimethylammonio)ethyl phosphate
OPENEYE Name: [3-hydroxy-2-[(10Z,12Z,14Z,16Z)-octadeca-10,12,14,16-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
IUPAC Name: [3-hydroxy-2-[(10Z,12Z,14Z,16Z)-octadeca-10,12,14,16-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SYSTEMATIC NAME: [2-[(10Z,12Z,14Z,16Z)-octadeca-10,12,14,16-tetraenoyl]oxy-3-oxidanyl-propyl] 2-(trimethylazaniumyl)ethyl phosphate
MOLECULAR FORMULA: C26H46NO7P
MOLECULAR WEIGHT: 515.619701
SMILES: C/C=C\C=C/C=C\C=C/CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Structure:
CAS RN: 77209-77-9
CAS Name: (5S,7E,9E,11E)-6-[[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9,11-trienoic acid
OPENEYE Name: (5S,7E,9E,11E)-6-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11-trienoic acid
IUPAC Name: (5S,7E,9E,11E)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
SYSTEMATIC NAME: (5S,7E,9E,11E)-6-[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11-trienoic acid
MOLECULAR FORMULA: C30H49N3O9S
MOLECULAR WEIGHT: 627.78976
SMILES: CCCCCCCC/C=C/C=C/C=C/C([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Structure:
CAS RN: 76554-66-0
CAS Name: (E)-1-(4-ethoxy-2-hydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one
OPENEYE Name: (E)-1-(4-ethoxy-2-hydroxy-6-methoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
IUPAC Name: (E)-1-(4-ethoxy-2-hydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SYSTEMATIC NAME: (E)-1-(4-ethoxy-2-methoxy-6-oxidanyl-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
MOLECULAR FORMULA: C19H20O5
MOLECULAR WEIGHT: 328.3591
SMILES: CCOC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O
Structure:
CAS RN: 100324-63-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C44H60N4O10
MOLECULAR WEIGHT: 804.968
SMILES: CCC(C)N1CCC2(CC1)NC3=C4C(=O)C5=C(C(=C6C(=C5C3=N2)C(=O)[C@](O6)(O/C=C/[C@@H]([C@H]([C@H]([C@@H](C([C@@H]([C@H]([C@H](/C=C/C=C(/C(=O)N4)\C)C)O)C)O)C)O)C)OC)C)C)O
Structure:
CAS RN: 100307-96-8
CAS Name: (4Z)-4-[(4aR,6R,7aS)-6-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-ylidene]butanoic acid
OPENEYE Name: (4Z)-4-[(4aR,6R,7aS)-6-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-ylidene]butanoic acid
IUPAC Name: (4Z)-4-[(4aR,6R,7aS)-6-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-ylidene]butanoic acid
SYSTEMATIC NAME: (4Z)-4-[(4aR,6R,7aS)-6-oxidanyl-5-[(E,3S)-3-oxidanyloct-1-enyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-ylidene]butanoic acid
MOLECULAR FORMULA: C20H32O5
MOLECULAR WEIGHT: 352.46508
SMILES: CCCCC[C@@H](/C=C/C1[C@H]2CC/C(=C/CCC(=O)O)/O[C@H]2C[C@H]1O)O
Structure:
CAS RN: 100216-56-6
CAS Name: acetic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester; (2Z,6Z)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-1-cyclohexanone; 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
OPENEYE Name: (2Z,6Z)-2,6-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclohexanone; [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate; 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid
IUPAC Name: (2Z,6Z)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one; [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate; 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
SYSTEMATIC NAME: 2-[3,5-bis(iodanyl)-4-(3-iodanyl-4-oxidanyl-phenoxy)phenyl]ethanoic acid; (2Z,6Z)-2,6-bis[(3-methoxy-4-oxidanyl-phenyl)methylidene]cyclohexan-1-one; [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] ethanoate
MOLECULAR FORMULA: C58H63I3O11
MOLECULAR WEIGHT: 1316.82763
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C.COC1=C(C=CC(=C1)/C=C/2\C(=O)/C(=C\C3=CC(=C(C=C3)O)OC)/CCC2)O.C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O
Structure:
CAS RN: 100157-26-4
CAS Name: (3R,5S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione
OPENEYE Name: (3R,5S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione
IUPAC Name: (3R,5S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SYSTEMATIC NAME: (3R,5S,7E,9S,12E,14S)-14-ethyl-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-5-oxidanyl-1-oxacyclotetradeca-7,12-diene-2,4-dione
MOLECULAR FORMULA: C21H32O5
MOLECULAR WEIGHT: 364.47578
SMILES: CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C(/C[C@@](C(=O)[C@H](C(=O)O1)C)(CO)O)\C)C)/C
Structure:
CAS RN: 100098-85-9
CAS Name: 2-[(E)-2-(3-chlorophenyl)ethenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
OPENEYE Name: 2-[(E)-2-(3-chlorophenyl)vinyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
IUPAC Name: 2-[(E)-2-(3-chlorophenyl)ethenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
SYSTEMATIC NAME: 2-[(E)-2-(3-chlorophenyl)ethenyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
MOLECULAR FORMULA: C15H18ClNO
MOLECULAR WEIGHT: 263.76252
SMILES: CC1CC(N=C(O1)/C=C/C2=CC(=CC=C2)Cl)(C)C
Structure:
CAS RN: 100045-73-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C46H64N4O13
MOLECULAR WEIGHT: 881.01936
SMILES: C[C@H]1CC(=O)CCC[C@H](CC(=O)O[C@@H]([C@H]([C@@H](C/C=C\C2=NC(=CO2)C3=NC(=CO3)C4=NC1=CO4)OC)C)C[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)OC)O
Structure:
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