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Compound A
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound 1a
Drug synonym:Not Available
Molecular Weight:98.0999
Molecular Formula:C5H6O2
SMILES:CCOC(=O)C#C
InChI:1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3
InChIKey:FMVJYQGSRWVMQV-UHFFFAOYSA-N
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Compound 2a
Drug synonym:Not Available
Molecular Weight:220.2643
Molecular Formula:C13H16O3
SMILES:[H]C1=C(C(=O)OCC)C(=O)[C@]2([H])[C@H]3CC[C@H](C3)[C@]12[H]
InChI:1S/C13H16O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11H,2-5H2,1H3/t7-,8+,9+,11-/m1/s1
InChIKey:XUPUZWOXQHWABC-UYAYMFIHSA-N
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Compound 3a
Drug synonym:Not Available
Molecular Weight:220.2643
Molecular Formula:C13H16O3
SMILES:[H]C1=C(C(=O)OCC)[C@@]2([H])[C@@H]3CC[C@@H](C3)[C@@]2([H])C1=O
InChI:1S/C13H16O3/c1-2-16-13(15)9-6-10(14)12-8-4-3-7(5-8)11(9)12/h6-8,11-12H,2-5H2,1H3/t7-,8+,11-,12+/m1/s1
InChIKey:XFPNRNNJLHQRRH-FCMYFTRRSA-N
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Compound 1b
Drug synonym:Not Available
Molecular Weight:154.2063
Molecular Formula:C9H14O2
SMILES:CCCCC#CC(=O)OCC
InChI:1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-6H2,1-2H3
InChIKey:GDCQMGYMFGPMCX-UHFFFAOYSA-N
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Compound 2b
Drug synonym:Not Available
Molecular Weight:276.3707
Molecular Formula:C17H24O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(CCCC)=C(C(=O)OCC)C2=O
InChI:1S/C17H24O3/c1-3-5-6-12-13-10-7-8-11(9-10)14(13)16(18)15(12)17(19)20-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11+,13-,14-/m1/s1
InChIKey:WHMWVTGXOJVEHG-ZMJPVWNMSA-N
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Compound 3b
Drug synonym:Not Available
Molecular Weight:276.3707
Molecular Formula:C17H24O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(CCCC)C2=O
InChI:1S/C17H24O3/c1-3-5-6-12-15(17(19)20-4-2)13-10-7-8-11(9-10)14(13)16(12)18/h10-11,13-14H,3-9H2,1-2H3/t10-,11+,13+,14-/m1/s1
InChIKey:ZQVIAJGHKMBRET-UVLXDEKHSA-N
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Compound 3c
Drug synonym:Not Available
Molecular Weight:234.2909
Molecular Formula:C14H18O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(C)C2=O
InChI:1S/C14H18O3/c1-3-17-14(16)10-7(2)13(15)12-9-5-4-8(6-9)11(10)12/h8-9,11-12H,3-6H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKey:LEZIFLFGFKNBBL-RBLKWDMZSA-N
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Compound 3g
Drug synonym:Not Available
Molecular Weight:296.3603
Molecular Formula:C19H20O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(C2=O)C1=CC=CC=C1
InChI:1S/C19H20O3/c1-2-22-19(21)17-14-12-8-9-13(10-12)16(14)18(20)15(17)11-6-4-3-5-7-11/h3-7,12-14,16H,2,8-10H2,1H3/t12-,13+,14+,16-/m1/s1
InChIKey:ORUBTLQPYWQHMZ-ORIJERBGSA-N
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Compound 3h
Drug synonym:Not Available
Molecular Weight:340.4129
Molecular Formula:C21H24O4
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(COCC1=CC=CC=C1)C2=O
InChI:1S/C21H24O4/c1-2-25-21(23)19-16(12-24-11-13-6-4-3-5-7-13)20(22)18-15-9-8-14(10-15)17(18)19/h3-7,14-15,17-18H,2,8-12H2,1H3/t14-,15+,17+,18-/m1/s1
InChIKey:KHUKHSUAUMBFPU-MXSMSXNCSA-N
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Compound 3i
Drug synonym:Not Available
Molecular Weight:220.2643
Molecular Formula:C13H16O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OC)=C(C)C2=O
InChI:1S/C13H16O3/c1-6-9(13(15)16-2)10-7-3-4-8(5-7)11(10)12(6)14/h7-8,10-11H,3-5H2,1-2H3/t7-,8+,10-,11-/m1/s1
InChIKey:CKJAZMRWCKPMMU-JZSSXWJLSA-N
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Compound 3j
Drug synonym:Not Available
Molecular Weight:262.3441
Molecular Formula:C16H22O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCCCC)=C(C)C2=O
InChI:1S/C16H22O3/c1-3-4-7-19-16(18)12-9(2)15(17)14-11-6-5-10(8-11)13(12)14/h10-11,13-14H,3-8H2,1-2H3/t10-,11+,13-,14-/m1/s1
InChIKey:POFXIPOYDZVODZ-ZMJPVWNMSA-N
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Compound 3k
Drug synonym:Not Available
Molecular Weight:296.3603
Molecular Formula:C19H20O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC1=CC=CC=C1)=C(C)C2=O
InChI:1S/C19H20O3/c1-11-15(19(21)22-10-12-5-3-2-4-6-12)16-13-7-8-14(9-13)17(16)18(11)20/h2-6,13-14,16-17H,7-10H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKey:DLTDBRBAZPTDCO-YALNPMBYSA-N
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Compound 3l
Drug synonym:Not Available
Molecular Weight:312.3597
Molecular Formula:C19H20O4
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OC1=CC=C(OC)C=C1)=C(C)C2=O
InChI:1S/C19H20O4/c1-10-15(16-11-3-4-12(9-11)17(16)18(10)20)19(21)23-14-7-5-13(22-2)6-8-14/h5-8,11-12,16-17H,3-4,9H2,1-2H3/t11-,12+,16-,17-/m1/s1
InChIKey:MKEHMMRDHVVNBX-CZAMWMTLSA-N
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Compound 3m
Drug synonym:Not Available
Molecular Weight:247.3327
Molecular Formula:C15H21NO2
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=CC2=O)C(=O)N(CC)CC
InChI:1S/C15H21NO2/c1-3-16(4-2)15(18)11-8-12(17)14-10-6-5-9(7-10)13(11)14/h8-10,13-14H,3-7H2,1-2H3/t9-,10+,13-,14+/m1/s1
InChIKey:PPSWNCOHCPSUIC-QOBDMFJFSA-N
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Compound 2c
Drug synonym:Not Available
Molecular Weight:234.2909
Molecular Formula:C14H18O3
SMILES:[H][C@]12[C@@H]3CC[C@@H](C3)[C@@]1([H])C(=O)C(C(=O)OCC)=C2C
InChI:1S/C14H18O3/c1-3-17-14(16)11-7(2)10-8-4-5-9(6-8)12(10)13(11)15/h8-10,12H,3-6H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKey:UMUVRYDHNFORBT-FYLLDIAZSA-N
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Compound 2d
Drug synonym:Not Available
Molecular Weight:262.3441
Molecular Formula:C16H22O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(C)C)=C(C(=O)OCC)C2=O
InChI:1S/C16H22O3/c1-4-19-16(18)14-11(8(2)3)12-9-5-6-10(7-9)13(12)15(14)17/h8-10,12-13H,4-7H2,1-3H3/t9-,10+,12-,13-/m1/s1
InChIKey:DJWWLQUIZBFDMU-LYIQGSDWSA-N
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Compound 2e
Drug synonym:Not Available
Molecular Weight:302.4079
Molecular Formula:C19H26O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C1CCCCC1)=C(C(=O)OCC)C2=O
InChI:1S/C19H26O3/c1-2-22-19(21)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)18(17)20/h11-13,15-16H,2-10H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKey:LHCAMEIRPQVISQ-OCVGTWLNSA-N
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Compound 2f
Drug synonym:Not Available
Molecular Weight:284.3496
Molecular Formula:C18H20O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C1C=CC=C1)=C(C(=O)OCC)C2=O
InChI:1S/C18H20O3/c1-2-21-18(20)16-13(10-5-3-4-6-10)14-11-7-8-12(9-11)15(14)17(16)19/h3-6,10-12,14-15H,2,7-9H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKey:JGEVBWBAFNPLQM-AYRXBEOTSA-N
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Compound 2g
Drug synonym:Not Available
Molecular Weight:296.3603
Molecular Formula:C19H20O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=C(C(=O)OCC)C2=O)C1=CC=CC=C1
InChI:1S/C19H20O3/c1-2-22-19(21)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)18(17)20/h3-7,12-13,15-16H,2,8-10H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKey:FPULBAPLDWHARM-OCVGTWLNSA-N
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Compound 2i
Drug synonym:Not Available
Molecular Weight:220.2643
Molecular Formula:C13H16O3
SMILES:[H][C@]12[C@@H]3CC[C@@H](C3)[C@@]1([H])C(=O)C(C(=O)OC)=C2C
InChI:1S/C13H16O3/c1-6-9-7-3-4-8(5-7)11(9)12(14)10(6)13(15)16-2/h7-9,11H,3-5H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKey:LBLYOQBYYLFOEX-UYAYMFIHSA-N
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Compound 2j
Drug synonym:Not Available
Molecular Weight:262.3441
Molecular Formula:C16H22O3
SMILES:[H][C@]12[C@@H]3CC[C@@H](C3)[C@@]1([H])C(=O)C(C(=O)OCCCC)=C2C
InChI:1S/C16H22O3/c1-3-4-7-19-16(18)13-9(2)12-10-5-6-11(8-10)14(12)15(13)17/h10-12,14H,3-8H2,1-2H3/t10-,11+,12+,14-/m1/s1
InChIKey:MVROVKAKOZWQEG-OWTLIXCDSA-N
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Compound 2k
Drug synonym:Not Available
Molecular Weight:296.3603
Molecular Formula:C19H20O3
SMILES:[H][C@]12[C@@H]3CC[C@@H](C3)[C@@]1([H])C(=O)C(C(=O)OCC1=CC=CC=C1)=C2C
InChI:1S/C19H20O3/c1-11-15-13-7-8-14(9-13)17(15)18(20)16(11)19(21)22-10-12-5-3-2-4-6-12/h2-6,13-15,17H,7-10H2,1H3/t13-,14+,15+,17-/m1/s1
InChIKey:NDAFCELUXJNODD-WBTNSWJXSA-N
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Compound 2l
Drug synonym:Not Available
Molecular Weight:312.3597
Molecular Formula:C19H20O4
SMILES:[H][C@]12[C@@H]3CC[C@@H](C3)[C@@]1([H])C(=O)C(C(=O)OC1=CC=C(OC)C=C1)=C2C
InChI:1S/C19H20O4/c1-10-15-11-3-4-12(9-11)17(15)18(20)16(10)19(21)23-14-7-5-13(22-2)6-8-14/h5-8,11-12,15,17H,3-4,9H2,1-2H3/t11-,12+,15+,17-/m1/s1
InChIKey:JGDLBGZBHKUQOX-PZNPJNSTSA-N
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Compound 1g
Drug synonym:Not Available
Molecular Weight:174.1959
Molecular Formula:C11H10O2
SMILES:CCOC(=O)C#CC1=CC=CC=C1
InChI:1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
InChIKey:ACJOYTKWHPEIHW-UHFFFAOYSA-N
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Compound 2h
Drug synonym:Not Available
Molecular Weight:340.4129
Molecular Formula:C21H24O4
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(COCC1=CC=CC=C1)=C(C(=O)OCC)C2=O
InChI:1S/C21H24O4/c1-2-25-21(23)19-16(12-24-11-13-6-4-3-5-7-13)17-14-8-9-15(10-14)18(17)20(19)22/h3-7,14-15,17-18H,2,8-12H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKey:PEIKBPNEVQCLRI-CYGHRXIMSA-N
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Compound 2m
Drug synonym:Not Available
Molecular Weight:247.3327
Molecular Formula:C15H21NO2
SMILES:[H][C@@]12C=C(C(=O)N(CC)CC)C(=O)[C@]1([H])[C@H]1CC[C@@H]2C1
InChI:1S/C15H21NO2/c1-3-16(4-2)15(18)12-8-11-9-5-6-10(7-9)13(11)14(12)17/h8-11,13H,3-7H2,1-2H3/t9-,10+,11+,13-/m1/s1
InChIKey:NQDCJMBVTVZWKC-MPPDQPJWSA-N
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Compound 1h
Drug synonym:Not Available
Molecular Weight:218.2485
Molecular Formula:C13H14O3
SMILES:CCOC(=O)C#CCOCC1=CC=CC=C1
InChI:1S/C13H14O3/c1-2-16-13(14)9-6-10-15-11-12-7-4-3-5-8-12/h3-5,7-8H,2,10-11H2,1H3
InChIKey:QVTYKZBNGPXFTR-UHFFFAOYSA-N
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Compound 1m
Drug synonym:Not Available
Molecular Weight:125.1683
Molecular Formula:C7H11NO
SMILES:CCN(CC)C(=O)C#C
InChI:1S/C7H11NO/c1-4-7(9)8(5-2)6-3/h1H,5-6H2,2-3H3
InChIKey:YAKHRCSPOPKWRP-UHFFFAOYSA-N
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Compound 1c
Drug synonym:Not Available
Molecular Weight:112.1265
Molecular Formula:C6H8O2
SMILES:CCOC(=O)C#CC
InChI:1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
InChIKey:FCJJZKCJURDYNF-UHFFFAOYSA-N
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Compound 1d
Drug synonym:Not Available
Molecular Weight:140.1797
Molecular Formula:C8H12O2
SMILES:CCOC(=O)C#CC(C)C
InChI:1S/C8H12O2/c1-4-10-8(9)6-5-7(2)3/h7H,4H2,1-3H3
InChIKey:VYXQGOIIOVRLKW-UHFFFAOYSA-N
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Compound 1e
Drug synonym:Not Available
Molecular Weight:180.2435
Molecular Formula:C11H16O2
SMILES:CCOC(=O)C#CC1CCCCC1
InChI:1S/C11H16O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-7H2,1H3
InChIKey:QNOIVAQBXFLXGN-UHFFFAOYSA-N
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Compound 1f
Drug synonym:Not Available
Molecular Weight:162.1852
Molecular Formula:C10H10O2
SMILES:CCOC(=O)C#CC1C=CC=C1
InChI:1S/C10H10O2/c1-2-12-10(11)8-7-9-5-3-4-6-9/h3-6,9H,2H2,1H3
InChIKey:ISZHJVNTPHQDRR-UHFFFAOYSA-N
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Compound 1i
Drug synonym:Not Available
Molecular Weight:98.0999
Molecular Formula:C5H6O2
SMILES:COC(=O)C#CC
InChI:1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
InChIKey:UJQCANQILFWSDJ-UHFFFAOYSA-N
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Compound 1j
Drug synonym:Not Available
Molecular Weight:140.1797
Molecular Formula:C8H12O2
SMILES:CCCCOC(=O)C#CC
InChI:1S/C8H12O2/c1-3-5-7-10-8(9)6-4-2/h3,5,7H2,1-2H3
InChIKey:KICNDJPOKMQABH-UHFFFAOYSA-N
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Compound 1k
Drug synonym:Not Available
Molecular Weight:174.1959
Molecular Formula:C11H10O2
SMILES:CC#CC(=O)OCC1=CC=CC=C1
InChI:1S/C11H10O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,9H2,1H3
InChIKey:YLCQNPXYLIMILB-UHFFFAOYSA-N
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Compound 1l
Drug synonym:Not Available
Molecular Weight:190.1953
Molecular Formula:C11H10O3
SMILES:COC1=CC=C(OC(=O)C#CC)C=C1
InChI:1S/C11H10O3/c1-3-4-11(12)14-10-7-5-9(13-2)6-8-10/h5-8H,1-2H3
InChIKey:HOQYBKGOQOFGAR-UHFFFAOYSA-N
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Compound 3d
Drug synonym:Not Available
Molecular Weight:262.3441
Molecular Formula:C16H22O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(C(C)C)C2=O
InChI:1S/C16H22O3/c1-4-19-16(18)14-11(8(2)3)15(17)13-10-6-5-9(7-10)12(13)14/h8-10,12-13H,4-7H2,1-3H3/t9-,10+,12+,13-/m1/s1
InChIKey:JKKROWUKUXVTPE-RSLMWUCJSA-N
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Compound 3e
Drug synonym:Not Available
Molecular Weight:302.4079
Molecular Formula:C19H26O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(C1CCCCC1)C2=O
InChI:1S/C19H26O3/c1-2-22-19(21)17-14-12-8-9-13(10-12)16(14)18(20)15(17)11-6-4-3-5-7-11/h11-14,16H,2-10H2,1H3/t12-,13+,14+,16-/m1/s1
InChIKey:FBMAUTGGGPESLA-ORIJERBGSA-N
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Compound 3f
Drug synonym:Not Available
Molecular Weight:284.3496
Molecular Formula:C18H20O3
SMILES:[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(C(=O)OCC)=C(C1C=CC=C1)C2=O
InChI:1S/C18H20O3/c1-2-21-18(20)16-13-11-7-8-12(9-11)15(13)17(19)14(16)10-5-3-4-6-10/h3-6,10-13,15H,2,7-9H2,1H3/t11-,12+,13+,15-/m1/s1
InChIKey:APSVTUJFKFCCJO-UKTARXLSSA-N
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Compound 2
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound 3
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound 4c
Drug synonym:Not Available
Molecular Weight:286.751
Molecular Formula:C14H19ClO4
SMILES:[H][C@]1([C@H]2CC[C@H](C2)[C@]1([H])C(=C(/C)Cl)\C(=O)OCC)C(O)=O
InChI:1S/C14H19ClO4/c1-3-19-14(18)10(7(2)15)11-8-4-5-9(6-8)12(11)13(16)17/h8-9,11-12H,3-6H2,1-2H3,(H,16,17)/b10-7-/t8-,9+,11-,12-/m1/s1
InChIKey:NHVRLUYPVYLPIP-HSXZDVKASA-N
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