CAS RN: 66547-09-9
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H43ClN2O9
MOLECULAR WEIGHT: 635.14482
SMILES: CCCC(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C
Structure:
CAS RN: 76448-31-2
CAS Name: (2E)-2-[(1-methyl-5-nitro-2-imidazolyl)methylidene]-3-oxobutanoic acid ethyl ester
OPENEYE Name: ethyl (2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]-3-oxo-butanoate
IUPAC Name: ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
SYSTEMATIC NAME: ethyl (2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylidene]-3-oxidanylidene-butanoate
MOLECULAR FORMULA: C11H13N3O5
MOLECULAR WEIGHT: 267.23802
SMILES: CCOC(=O)/C(=C/C1=NC=C(N1C)[N+](=O)[O-])/C(=O)C
Structure:
CAS RN: 47917-41-9
CAS Name: 2-[5-[(4E,20E)-35-butyl-19-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
OPENEYE Name: 2-[5-[(4E,20E)-35-butyl-19-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxy-hexyl]guanidine
IUPAC Name: 2-[5-[(4E,20E)-35-butyl-19-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
SYSTEMATIC NAME: 2-[5-[(4E,20E)-35-butyl-19-[(2S,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,5,21,33-tetramethyl-10,12,14,16,18,22,26,30,34-nonakis(oxidanyl)-36-oxidanylidene-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-oxidanyl-hexyl]guanidine
MOLECULAR FORMULA: C55H103N3O17
MOLECULAR WEIGHT: 1078.41622
SMILES: CCCCC1C(C(CCC(CCCC(CCCC(/C(=C/C(C(CC(CC(CC(CC(CCCC/C(=C/C(C(OC1=O)C(C)C(CCCN=C(N)N)O)C)/C)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C)O)O)O)C)O
Structure:
CAS RN: 24840-59-3
CAS Name: 3-ethyl-4-(4-phenylphenyl)-2-[(E)-2-[4-(1-pyrrolidinyl)phenyl]ethenyl]thiazol-3-ium iodide
OPENEYE Name: 3-ethyl-4-(4-phenylphenyl)-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)vinyl]thiazol-3-ium iodide
IUPAC Name: 3-ethyl-4-(4-phenylphenyl)-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
SYSTEMATIC NAME: 3-ethyl-4-(4-phenylphenyl)-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
MOLECULAR FORMULA: C29H29IN2S
MOLECULAR WEIGHT: 564.52343
SMILES: CC[N+]1=C(SC=C1C2=CC=C(C=C2)C3=CC=CC=C3)/C=C/C4=CC=C(C=C4)N5CCCC5.[I-]
Structure:
CAS RN: 105742-85-6
CAS Name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxy-9-xanthenone
OPENEYE Name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-5-[(E)-4-hydroxy-3-methyl-but-2-enyl]-2-methoxy-xanthen-9-one
IUPAC Name: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
SYSTEMATIC NAME: 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methoxy-5-[(E)-3-methyl-4-oxidanyl-but-2-enyl]-3,6,8-tris(oxidanyl)xanthen-9-one
MOLECULAR FORMULA: C29H34O7
MOLECULAR WEIGHT: 494.57606
SMILES: CC(=CCC/C(=C/CC1=C2C(=CC(=C1OC)O)OC3=C(C2=O)C(=CC(=C3C/C=C(\C)/CO)O)O)/C)C
Structure:
CAS RN: 66287-68-1
CAS Name: (E)-2-butenedioic acid; 1-(tert-butylamino)-3-[2-(1,3-dioxan-2-yl)phenoxy]-2-propanol
OPENEYE Name: 1-(tert-butylamino)-3-[2-(1,3-dioxan-2-yl)phenoxy]propan-2-ol; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 1-(tert-butylamino)-3-[2-(1,3-dioxan-2-yl)phenoxy]propan-2-ol
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-(tert-butylamino)-3-[2-(1,3-dioxan-2-yl)phenoxy]propan-2-ol
MOLECULAR FORMULA: C21H31NO8
MOLECULAR WEIGHT: 425.47274
SMILES: CC(C)(C)NCC(COC1=CC=CC=C1C2OCCCO2)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 66098-30-4
CAS Name: (E)-2-butenedioic acid; 1-(4-cyclopentylphenyl)-4-methylpiperazine
OPENEYE Name: 1-(4-cyclopentylphenyl)-4-methyl-piperazine; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 1-(4-cyclopentylphenyl)-4-methylpiperazine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-(4-cyclopentylphenyl)-4-methyl-piperazine
MOLECULAR FORMULA: C20H28N2O4
MOLECULAR WEIGHT: 360.44732
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)C3CCCC3.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 66067-35-4
CAS Name: (5E,9E)-12-[(2R)-3,3-dimethyl-2-oxiranyl]-6,10-dimethyl-2-dodeca-5,9-dienone
OPENEYE Name: (5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyl-dodeca-5,9-dien-2-one
IUPAC Name: (5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
SYSTEMATIC NAME: (5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyl-dodeca-5,9-dien-2-one
MOLECULAR FORMULA: C18H30O2
MOLECULAR WEIGHT: 278.4296
SMILES: C/C(=C\CCC(=O)C)/CC/C=C(\C)/CC[C@@H]1C(O1)(C)C
Structure:
CAS RN: 65999-65-7
CAS Name: (3Z)-3-(2-chloro-6-fluoro-9-thioxanthenylidene)-N,N-dimethyl-1-propanamine hydrochloride
OPENEYE Name: (3Z)-3-(2-chloro-6-fluoro-thioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine hydrochloride
IUPAC Name: (3Z)-3-(2-chloro-6-fluorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine hydrochloride
SYSTEMATIC NAME: (3Z)-3-(2-chloranyl-6-fluoranyl-thioxanthen-9-ylidene)-N,N-dimethyl-propan-1-amine hydrochloride
MOLECULAR FORMULA: C18H18Cl2FNS
MOLECULAR WEIGHT: 370.311623
SMILES: CN(C)CC/C=C\1/C2=C(C=C(C=C2)F)SC3=C1C=C(C=C3)Cl.Cl
Structure:
CAS RN: 65999-58-8
CAS Name: (E)-2-butenedioic acid; 1-[2-[2-[(4-chlorophenyl)thio]phenyl]ethyl]-4-methylpiperazine
OPENEYE Name: 1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methyl-piperazine; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methyl-piperazine
MOLECULAR FORMULA: C27H31ClN2O8S
MOLECULAR WEIGHT: 579.06164
SMILES: CN1CCN(CC1)CCC2=CC=CC=C2SC3=CC=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65999-51-1
CAS Name: (E)-2-butenedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
OPENEYE Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methyl-1,3-dioxolan-2-yl)ethyl]piperazine
MOLECULAR FORMULA: C28H32ClFN2O6S
MOLECULAR WEIGHT: 579.079883
SMILES: CC1COC(O1)CCN2CCN(CC2)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65999-49-7
CAS Name: (E)-2-butenedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
OPENEYE Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
MOLECULAR FORMULA: C31H34ClFN2O10S
MOLECULAR WEIGHT: 681.125463
SMILES: C1N(CCN(C1)C2C3=C(SC4=C(C2)C=CC(=C4)F)C=CC(=C3)Cl)CCC5OCCO5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65999-44-2
CAS Name: (E)-2-butenedioic acid; decanoic acid 2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]ethyl ester
OPENEYE Name: 2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 2-[4-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate
MOLECULAR FORMULA: C38H48ClFN2O10S
MOLECULAR WEIGHT: 779.311523
SMILES: CCCCCCCCCC(=O)OCCN1CCN(CC1)C2C3=C(SC4=C(C2)C=CC(=C4)F)C=CC(=C3)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65999-40-8
CAS Name: (E)-2-butenedioic acid; (5S,6R)-3-chloro-6-[4-(2-hydroxyethyl)-1-piperazinyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
OPENEYE Name: (5S,6R)-3-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; (5S,6R)-3-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
SYSTEMATIC NAME: (E)-but-2-enedioic acid; (5S,6R)-3-chloranyl-6-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
MOLECULAR FORMULA: C24H27ClN2O6S
MOLECULAR WEIGHT: 506.99898
SMILES: C1CN(CCN1CCO)[C@H]2[C@H](C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65999-30-6
CAS Name: acetic acid 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-piperazinyl]ethyl ester; (E)-2-butenedioic acid
OPENEYE Name: 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl acetate; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl acetate
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 2-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl ethanoate
MOLECULAR FORMULA: C26H29ClN2O6S
MOLECULAR WEIGHT: 533.03626
SMILES: CC(=O)OCCN1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65935-53-7
CAS Name: (E)-2-butenedioic acid; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenylpiperazine
OPENEYE Name: fumaric acid; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenyl-piperazine
IUPAC Name: (E)-but-2-enedioic acid; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenylpiperazine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-4-phenyl-piperazine
MOLECULAR FORMULA: C27H32N2O4
MOLECULAR WEIGHT: 448.55398
SMILES: C1CC2=CC3=C(CCC3)C(=C2C1)CN4CCN(CC4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65934-60-3
CAS Name: benzoic acid [3-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] ester; (E)-2-butenedioic acid
OPENEYE Name: fumaric acid; [3-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] benzoate
IUPAC Name: (E)-but-2-enedioic acid; [3-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] benzoate
SYSTEMATIC NAME: (E)-but-2-enedioic acid; [3-[2-[2-phenylethyl(propyl)amino]ethyl]phenyl] benzoate
MOLECULAR FORMULA: C30H33NO6
MOLECULAR WEIGHT: 503.58612
SMILES: CCCN(CCC1=CC=CC=C1)CCC2=CC(=CC=C2)OC(=O)C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65843-84-7
CAS Name: (E)-2-butenedioic acid; 4-[3-[(3R,4R)-3-ethyl-4-piperidinyl]propyl]quinoline
OPENEYE Name: 4-[3-[(3R,4R)-3-ethyl-4-piperidyl]propyl]quinoline; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; 4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline
SYSTEMATIC NAME: (E)-but-2-enedioic acid; 4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline
MOLECULAR FORMULA: C50H64N4O12
MOLECULAR WEIGHT: 913.06276
SMILES: CC[C@@H]1[C@@H](CCNC1)CCCC2=CC=NC3=CC=CC=C23.CC[C@@H]1[C@@H](CCNC1)CCCC2=CC=NC3=CC=CC=C23.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65474-45-5
CAS Name: (E)-2-butenedioic acid; (3,3-diphenylcyclohexyl)methanamine
OPENEYE Name: (3,3-diphenylcyclohexyl)methanamine; fumaric acid
IUPAC Name: (E)-but-2-enedioic acid; (3,3-diphenylcyclohexyl)methanamine
SYSTEMATIC NAME: (E)-but-2-enedioic acid; (3,3-diphenylcyclohexyl)methanamine
MOLECULAR FORMULA: C23H27NO4
MOLECULAR WEIGHT: 381.46478
SMILES: C1CC(CC(C1)(C2=CC=CC=C2)C3=CC=CC=C3)CN.C(=C/C(=O)O)\C(=O)O
Structure:
CAS RN: 65452-10-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H42N2O7S
MOLECULAR WEIGHT: 598.75008
SMILES: C/C=C/C(C)(C(=O)O)S(=O)C.C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4=COC=C4)C)C=C(C=C3)OC(=O)CNC(=O)C(=C)C
Structure:
CAS RN: 65452-08-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C30H39NO6S
MOLECULAR WEIGHT: 541.69876
SMILES: C/C=C/C(C)(C(=O)O)S(=O)C.C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4=COC=C4)C)C=C(C=C3)OC(=O)C(=C)C
Structure:
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