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QK9
QK9
Name:5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
Formula:C13 H8 Br F2 N5
SMILES:FC(F)c1ncn2c1Cn3ncnc3c4cc(Br)ccc24
InChi:InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
Definition date:2022-11-08
Last modified:2023-10-27
Release date:2023-11-01
Identifier:5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene
QKF
QKF
Name:[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
Formula:C21 H22 N4 O5 S
SMILES:Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4
InChi:InChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3
Definition date:2022-11-08
Last modified:2023-10-27
Release date:2023-11-01
Identifier:[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
QM7
QM7
Name:6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
Formula:C22 H26 N4 O4
SMILES:CCC[CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
InChi:InChI=1S/C22H26N4O4/c1-4-5-18(12-27)25-22(28)17-8-9-20(24-11-17)29-13-19-15(3)30-26-21(19)16-7-6-14(2)23-10-16/h6-11,18,27H,4-5,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1
Definition date:2022-11-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide
QMJ
QMJ
Name:ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
Formula:C18 H19 N3 O4
SMILES:CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[CH]4c12
InChi:InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
Definition date:2022-11-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
QR3
QR3
Name:2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
Formula:C21 H24 N6 O3
SMILES:Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5
InChi:InChI=1S/C21H24N6O3/c1-14-5-6-18(24-23-14)20-17(15(2)30-25-20)11-27-19(28)9-16(10-22-27)26-12-21(13-26)7-3-4-8-29-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
Definition date:2022-11-11
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
5A5
5A5
Name:2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:C14 H16 N2 O2 S
SMILES:CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
Definition date:2023-01-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
5I6
5I6
Name:2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:C15 H16 N2 O3 S
SMILES:Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O
InChi:InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
Definition date:2023-01-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
5IY
5IY
Name:2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
Formula:C8 H12 N2 O2 S
SMILES:CC(C)Cc1sc(N)nc1C(O)=O
InChi:InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
Definition date:2023-01-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
TJI
TJI
Name:ethyl 3-bromanyl-2-methyl-propanoate
Formula:C6 H11 Br O2
SMILES:CCOC(=O)[CH](C)CBr
InChi:InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m0/s1
Synonyms:Ethyl 2-(bromomethyl)acrylate (precursor)
Definition date:2023-01-06
Last modified:2023-10-27
Release date:2023-11-01
Identifier:ethyl 3-bromanyl-2-methyl-propanoate
UBL
UBL
Name:[(2R)-2-oxidanyl-3-phosphonooxy-propyl] (Z)-octadec-9-enoate
Formula:C21 H41 O7 P
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
Definition date:2023-05-25
Last modified:2023-10-27
Release date:2023-11-01
Identifier:[(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
4YJ
4YJ
Name:2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:C12 H12 N2 O3 S
SMILES:COc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(11(15)16)14-12(13)18-9/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
Definition date:2023-01-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
51I
51I
Name:2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:C14 H16 N2 O2 S
SMILES:CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:InChI=1S/C14H16N2O2S/c1-2-3-9-4-6-10(7-5-9)8-11-12(13(17)18)16-14(15)19-11/h4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
Definition date:2023-01-09
Last modified:2023-10-27
Release date:2023-11-01
Identifier:2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
VPI
VPI
Name:[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
Formula:C17 H34 N3 O8 P
SMILES:CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C17H34N3O8P/c1-13(21)18-9-6-4-5-7-10-19-14(22)8-11-20-16(24)15(23)17(2,3)12-28-29(25,26)27/h15,23H,4-12H2,1-3H3,(H,18,21)(H,19,22)(H,20,24)(H2,25,26,27)/t15-/m0/s1
Definition date:2023-08-02
Last modified:2023-10-27
Release date:2023-11-01
Identifier:[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
VUT
VUT
Name:5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
Formula:C13 H8 Cl2 N2 O4
SMILES:Clc1cc(ccc1NC(=O)c1cc(Cl)ccc1O)[N+]([O-])=O
InChi:InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
Synonyms:Niclosamide
Definition date:2023-09-19
Last modified:2023-10-27
Release date:2023-11-01
Identifier:5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
IS9
IS9
Name:dimethylcarbamodithioic acid
Formula:C3 H7 N S2
SMILES:CN(C)C(S)=S
InChi:InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
Definition date:2023-08-03
Last modified:2023-10-27
Release date:2023-11-01
Identifier:dimethylcarbamodithioic acid
WSR
WSR
Name:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
Formula:C25 H41 F O5 S
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O
InChi:InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
Definition date:2022-10-17
Last modified:2023-10-27
Release date:2023-11-01
Identifier:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
WU5
WU5
Name:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
Formula:C25 H41 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChi:InChI=1S/C25H41FO2/c1-16(4-6-19(28)15-26)21-8-9-22-20-7-5-17-14-18(27)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-18,20-23,27H,4-15H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+,24+,25-/m1/s1
Definition date:2022-10-19
Last modified:2023-10-27
Release date:2023-11-01
Identifier:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
WU9
WU9
Name:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
Formula:C32 H51 F O4
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCCOCCOCC#C
InChi:InChI=1S/C32H51FO4/c1-5-16-35-17-18-36-19-20-37-26-12-14-31(3)24(21-26)7-9-27-29-11-10-28(23(2)6-8-25(34)22-33)32(29,4)15-13-30(27)31/h1,23-24,26-30H,6-22H2,2-4H3/t23-,24-,26-,27+,28-,29+,30+,31+,32-/m1/s1
Definition date:2022-10-19
Last modified:2023-10-27
Release date:2023-11-01
Identifier:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
K16
K16
Name:Cephaeline
Formula:C28 H38 N2 O4
SMILES:CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45
InChi:InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Synonyms:(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Definition date:2023-08-10
Last modified:2023-10-25
Release date:2023-09-13
Identifier:(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
IZS
IZS
Name:ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
Formula:C13 H21 N3 O2
SMILES:CCOC(=O)CN(C)c1nc(CC)cc(CC)n1
InChi:InChI=1S/C13H21N3O2/c1-5-10-8-11(6-2)15-13(14-10)16(4)9-12(17)18-7-3/h8H,5-7,9H2,1-4H3
Definition date:2023-08-04
Last modified:2023-10-20
Release date:2023-10-25
Identifier:ethyl 2-[(4,6-diethylpyrimidin-2-yl)-methyl-amino]ethanoate
MFF
MFF
Name:methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
Formula:C29 H48 N2 O5
SMILES:COC(=O)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC
InChi:InChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25+,26-,27+,28+/m1/s1
Definition date:2022-12-23
Last modified:2023-10-20
Release date:2023-10-25
Identifier:methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
MI8
MI8
Name:methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
Formula:C29 H48 N2 O5
SMILES:COC(=O)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC
InChi:InChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
Definition date:2022-12-23
Last modified:2023-10-20
Release date:2023-10-25
Identifier:methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
QBF
QBF
Name:2,6-dimethoxy-4-(3-oxidanylpropyl)phenol
Formula:C11 H16 O4
SMILES:COc1cc(CCCO)cc(OC)c1O
InChi:InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3
Synonyms:propanol syringol
Definition date:2022-10-18
Last modified:2023-10-20
Release date:2023-10-25
Identifier:2,6-dimethoxy-4-(3-oxidanylpropyl)phenol
AU9
AU9
Name:(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
Formula:C27 H27 N3 O5 S
SMILES:Cc1c(OCc2oc(SCc3cccc(CN[CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
InChi:InChI=1S/C27H27N3O5S/c1-18-22(21-9-3-2-4-10-21)11-6-12-24(18)34-16-25-29-30-27(35-25)36-17-20-8-5-7-19(13-20)14-28-23(15-31)26(32)33/h2-13,23,28,31H,14-17H2,1H3,(H,32,33)/t23-/m0/s1
Definition date:2023-05-17
Last modified:2023-10-20
Release date:2023-10-25
Identifier:(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
ET4
ET4
Name:(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol
Formula:C40 H54 O2
SMILES:CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C
InChi:InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
Synonyms:Diatoxanthin
Definition date:2023-06-15
Last modified:2023-10-20
Release date:2023-10-25
Identifier:(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol

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