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JC6
JC6
Name:Steviolbioside
Formula:C32 H50 O13
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C(O)=O
InChi:InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Definition date:2021-05-17
Last modified:2021-12-03
Release date:2021-12-08
1I1
1I1
Name:((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid
Formula:C10 H16 N7 O5 P
SMILES:Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12
InChi:InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1
Definition date:2021-06-10
Last modified:2021-12-03
Release date:2021-12-08
Identifier:[[(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic acid
1I4
1I4
Name:(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
Formula:C12 H19 N6 O5 P
SMILES:C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
InChi:InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
Definition date:2021-06-10
Last modified:2021-12-03
Release date:2021-12-08
Identifier:2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid
1IA
1IA
Name:(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
Formula:C10 H15 N6 O5 P
SMILES:Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m0/s1
Definition date:2021-06-10
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
1IH
1IH
Name:(S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
Formula:C10 H15 N6 O5 P
SMILES:Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1
Definition date:2021-06-10
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
1IK
1IK
Name:(S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
Formula:C11 H17 N6 O5 P
SMILES:Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
Definition date:2021-06-11
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(2~{S})-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphono-propanoic acid
1IO
1IO
Name:(S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid
Formula:C10 H14 N5 O6 P
SMILES:Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1
Definition date:2021-06-11
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(2~{S})-2-[2-(6-aminopurin-9-yl)ethoxy]-3-phosphono-propanoic acid
1KK
1KK
Name:(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
Formula:C11 H16 N5 O6 P
SMILES:Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1
Definition date:2021-06-14
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(2~{S})-2-[3-(6-aminopurin-9-yl)propoxy]-3-phosphono-propanoic acid
1O7
1O7
Name:8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:C13 H11 N O2 S
SMILES:CCOc1ccc2C(=O)Nc3sccc3c2c1
InChi:InChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)
Definition date:2021-06-14
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
1OI
1OI
Name:8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:C12 H9 N O2 S
SMILES:COc1ccc2C(=O)Nc3sccc3c2c1
InChi:InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
Definition date:2021-06-14
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
1H9
1H9
Name:8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:C18 H12 Br N O2 S
SMILES:Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
InChi:InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
Definition date:2021-06-10
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
0Q6
0Q6
Name:4-[(3-bromophenyl)methoxy]benzamide
Formula:C14 H12 Br N O2
SMILES:NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChi:InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
Definition date:2021-06-09
Last modified:2021-12-03
Release date:2021-12-08
Identifier:4-[(3-bromophenyl)methoxy]benzamide
0SI
0SI
Name:8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:C18 H13 N O2 S
SMILES:O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
InChi:InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
Definition date:2021-06-09
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
0UI
0UI
Name:8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:C11 H7 N O2 S
SMILES:Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
Definition date:2021-06-09
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
51A
51A
Name:N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
Formula:C21 H17 F N6 O2
SMILES:Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35
InChi:InChI=1S/C21H17FN6O2/c22-16-6-7-18-14(8-9-30-18)15(16)10-23-21-24-11-17(19-27-25-12-28(19)21)26-20(29)13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,23,24)(H,26,29)
Definition date:2021-07-07
Last modified:2021-12-03
Release date:2021-12-08
Identifier:~{N}-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
52R
52R
Name:N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
Formula:C19 H19 F N8 O
SMILES:Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:InChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
Definition date:2021-07-07
Last modified:2021-12-03
Release date:2021-12-08
Identifier:~{N}5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-~{N}8-methyl-~{N}8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
54N
54N
Name:8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
Formula:C25 H25 F N6 O2
SMILES:CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)c5C=NNC(=O)c25
InChi:InChI=1S/C25H25FN6O2/c1-14-16(5-4-15(30-14)13-32(2)3)19-11-28-24(20-12-29-31-25(33)23(19)20)27-10-18-17-8-9-34-22(17)7-6-21(18)26/h4-7,11-12H,8-10,13H2,1-3H3,(H,27,28)(H,31,33)
Definition date:2021-07-07
Last modified:2021-12-03
Release date:2021-12-08
Identifier:8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2~{H}-pyrido[3,4-d]pyridazin-1-one
GYO
GYO
Name:~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
Formula:C18 H17 N3 O2
SMILES:COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
InChi:InChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
Definition date:2020-10-09
Last modified:2021-12-03
Release date:2021-12-08
Identifier:~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
4OI
4OI
Name:(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
Formula:C12 H12 N4 O
SMILES:O=C(Nc1c[nH]nc1)[CH]2C[CH]2c3cccnc3
InChi:InChI=1S/C12H12N4O/c17-12(16-9-6-14-15-7-9)11-4-10(11)8-2-1-3-13-5-8/h1-3,5-7,10-11H,4H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1
Definition date:2021-07-06
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
5IJ
5IJ
Name:(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate
Formula:C30 H39 Cl N2 O9
SMILES:CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate
5IS
5IS
Name:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
Formula:C28 H35 Cl N2 O7
SMILES:CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(O)C2(C)OC12
InChi:InChI=1S/C28H35ClN2O7/c1-15-8-7-9-20(35-5)18-13-21(37-27(34)30-18)16(2)26-28(3,38-26)23(32)14-24(33)31(4)19-11-17(10-15)12-22(36-6)25(19)29/h7-9,11-12,16,20-21,23,26,32H,10,13-14H2,1-6H3/b9-7+,15-8+/t16-,20-,21+,23+,26+,28+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
5IX
5IX
Name:(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl phenylacetate
Formula:C36 H43 Cl N2 O9
SMILES:CC1C2CC(O)(NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12
InChi:InChI=1S/C36H43ClN2O9/c1-21-11-10-14-28(45-6)36(43)20-27(46-34(42)38-36)22(2)33-35(3,48-33)29(47-31(41)18-23-12-8-7-9-13-23)19-30(40)39(4)25-16-24(15-21)17-26(44-5)32(25)37/h7-14,16-17,22,27-29,33,43H,15,18-20H2,1-6H3,(H,38,42)/b14-10+,21-11+/t22-,27+,28-,29+,33+,35+,36+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl phenylacetate
5JH
5JH
Name:(1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate
Formula:C35 H49 Cl N2 O9
SMILES:CCCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:InChI=1S/C35H49ClN2O9/c1-8-9-10-11-15-30(40)46-28-19-29(39)38(5)24-17-23(18-25(43-6)31(24)36)16-21(2)13-12-14-27(44-7)35(42)20-26(45-33(41)37-35)22(3)32-34(28,4)47-32/h12-14,17-18,22,26-28,32,42H,8-11,15-16,19-20H2,1-7H3,(H,37,41)/b14-12+,21-13+/t22-,26-,27-,28+,32+,34+,35+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate
5JS
5JS
Name:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate
Formula:C36 H41 Cl N2 O8
SMILES:CC1C2CC(=NC(=O)O2)C(OC)C=CC=C(C)Cc2cc(c(Cl)c(OC)c2)N(C)C(=O)CC(OC(=O)Cc2ccccc2)C2(C)OC12
InChi:InChI=1S/C36H41ClN2O8/c1-21-11-10-14-27(43-5)25-19-28(45-35(42)38-25)22(2)34-36(3,47-34)30(46-32(41)18-23-12-8-7-9-13-23)20-31(40)39(4)26-16-24(15-21)17-29(44-6)33(26)37/h7-14,16-17,22,27-28,30,34H,15,18-20H2,1-6H3/b14-10+,21-11+/t22-,27-,28+,30+,34+,36+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaen-6-yl phenylacetate
5KI
5KI
Name:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate
Formula:C30 H37 Cl N2 O8
SMILES:CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3=CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:InChI=1S/C30H37ClN2O8/c1-16-9-8-10-22(37-6)20-14-23(40-29(36)32-20)17(2)28-30(4,41-28)25(39-18(3)34)15-26(35)33(5)21-12-19(11-16)13-24(38-7)27(21)31/h8-10,12-14,17,22-23,25,28H,11,15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22-,23+,25+,28+,30+/m1/s1
Definition date:2021-07-20
Last modified:2021-12-03
Release date:2021-12-08
Identifier:(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate

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