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MCO
MCO
表記:1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
組成式:C9 H15 N O3 S
SMILES:OC(=O)C1CCCN1C(=O)C(C)CS
InChi:InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
定義日:2001-08-28
最終更新日:2025-02-06
識別子（ID）:1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline
PSE
PSE
表記:O-PHOSPHOETHANOLAMINE
組成式:C3 H10 N O5 P
SMILES:O=P(O)(O)OCC(N)CO
InChi:InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/t3-/m1/s1
定義日:1999-07-08
最終更新日:2025-02-05
識別子（ID）:(2R)-2-amino-3-hydroxypropyl dihydrogen phosphate
9Y6
9Y6
表記:(2E)-3-phenylprop-2-enal
組成式:C9 H8 O
SMILES:c1cccc(c1)C=[C@H]C=O
InChi:InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
別名:Trans-Cinnamaldehyde
定義日:2018-08-29
最終更新日:2025-02-03
公開日:2019-08-14
識別子（ID）:(2E)-3-phenylprop-2-enal
ZSI
ZSI
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
組成式:C38 H46 N10 O17 P2
SMILES:CNC(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1
定義日:2023-03-29
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
A1IUK
A1IUK
表記:1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
組成式:C23 H19 F4 N7 O
SMILES:CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C
InChi:InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3
定義日:2024-11-20
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
A1IWR
A1IWR
表記:(5-methyl-1,2-oxazol-3-yl)methanamine
組成式:C5 H8 N2 O
SMILES:Cc1onc(CN)c1
InChi:InChI=1S/C5H8N2O/c1-4-2-5(3-6)7-8-4/h2H,3,6H2,1H3
定義日:2024-12-19
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(5-methyl-1,2-oxazol-3-yl)methanamine
A1IWU
A1IWU
表記:5-(aminomethyl)pyridin-2-amine
組成式:C6 H9 N3
SMILES:NCc1ccc(N)nc1
InChi:InChI=1S/C6H9N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3,7H2,(H2,8,9)
定義日:2024-12-19
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:5-(aminomethyl)pyridin-2-amine
A1IWV
A1IWV
表記:(3~{R})-piperidin-3-ol
組成式:C5 H11 N O
SMILES:O[CH]1CCCNC1
InChi:InChI=1S/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2/t5-/m1/s1
定義日:2024-12-19
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(3~{R})-piperidin-3-ol
A1IWW
A1IWW
表記:2-methyl-~{N}'-oxidanyl-propanimidamide
組成式:C4 H10 N2 O
SMILES:CC(C)C(N)=NO
InChi:InChI=1S/C4H10N2O/c1-3(2)4(5)6-7/h3,7H,1-2H3,(H2,5,6)
定義日:2024-12-19
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:2-methyl-~{N}'-oxidanyl-propanimidamide
A1H2V
A1H2V
表記:[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate
組成式:C40 H79 O10 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1
別名:(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
定義日:2024-01-22
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate
A1H3P
A1H3P
表記:(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
組成式:C13 H15 F O3
SMILES:CCc1ccc(OC[CH](F)CO)c2occc12
InChi:InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m0/s1
定義日:2024-02-05
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(2~{S})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
A1H3Q
A1H3Q
表記:(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
組成式:C13 H15 F O3
SMILES:CCc1ccc(OC[CH](F)CO)c2occc12
InChi:InChI=1S/C13H15FO3/c1-2-9-3-4-12(17-8-10(14)7-15)13-11(9)5-6-16-13/h3-6,10,15H,2,7-8H2,1H3/t10-/m1/s1
定義日:2024-02-05
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(2~{R})-3-[(4-ethyl-1-benzofuran-7-yl)oxy]-2-fluoranyl-propan-1-ol
A1BBB
A1BBB
表記:5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)
組成式:C10 H15 N2 O10 P
SMILES:O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(O)C1O
InChi:InChI=1S/C10H15N2O10P/c13-2-4-1-12(10(17)11-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h1,5-7,9,13-15H,2-3H2,(H,11,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
別名:5-(hydroxymethyl)uridine 5'-monophosphate
定義日:2024-09-29
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate)
A1BBE
A1BBE
表記:{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
組成式:C12 H18 N5 O5 P
SMILES:O=P(O)(O)OCC1CN(Cc2c[NH]c3c2ncnc3N)CC1O
InChi:InChI=1S/C12H18N5O5P/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(9(18)4-17)5-22-23(19,20)21/h1,6,8-9,14,18H,2-5H2,(H2,13,15,16)(H2,19,20,21)/t8-,9+/m1/s1
定義日:2024-09-29
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:{(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
A1BBF
A1BBF
表記:[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
組成式:C12 H19 N2 O6 P
SMILES:O=P(O)(O)OCC1CN(Cc2cncc(CO)c2)CC1O
InChi:InChI=1S/C12H19N2O6P/c15-7-10-1-9(2-13-3-10)4-14-5-11(12(16)6-14)8-20-21(17,18)19/h1-3,11-12,15-16H,4-8H2,(H2,17,18,19)/t11-,12+/m1/s1
定義日:2024-09-29
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:[(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
A1BHU
A1BHU
表記:(3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
組成式:C32 H44 N2 O8 S
SMILES:COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2
InChi:InChI=1S/C32H44N2O8S/c1-21(2)18-34(43(37,38)27-13-10-25(39-4)11-14-27)19-29(35)28(16-23-8-6-5-7-9-23)33-31(36)41-30-15-12-26-17-24-20-40-22(3)32(24,30)42-26/h5-11,13-14,21-22,24,26,28-30,35H,12,15-20H2,1-4H3,(H,33,36)/t22-,24-,26+,28-,29+,30-,32+/m0/s1
定義日:2024-11-20
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
A1BHV
A1BHV
表記:(3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
組成式:C32 H44 N2 O8 S
SMILES:COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2
InChi:InChI=1S/C32H44N2O8S/c1-21(2)18-34(43(37,38)27-13-10-25(39-4)11-14-27)19-29(35)28(16-23-8-6-5-7-9-23)33-31(36)41-30-15-12-26-17-24-20-40-22(3)32(24,30)42-26/h5-11,13-14,21-22,24,26,28-30,35H,12,15-20H2,1-4H3,(H,33,36)/t22-,24-,26+,28-,29+,30+,32+/m0/s1
定義日:2024-11-20
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
A1BLX
A1BLX
表記:(4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
組成式:C23 H21 F N2 O6
SMILES:O=N(=O)c1cc(cc(OCC)c1O)C1CC(=O)NC=2CC(CC(=O)C1=2)c1ccc(F)cc1
InChi:InChI=1S/C23H21FN2O6/c1-2-32-20-10-14(8-18(23(20)29)26(30)31)16-11-21(28)25-17-7-13(9-19(27)22(16)17)12-3-5-15(24)6-4-12/h3-6,8,10,13,16,29H,2,7,9,11H2,1H3,(H,25,28)/t13-,16+/m1/s1
定義日:2024-12-17
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
A1LXF
A1LXF
表記:2-[[(9R)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid
組成式:C11 H11 B F O5
SMILES:OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cccc(F)c12
InChi:InChI=1S/C11H11BFO5/c1-6(11(14)15)5-9-10-7(12(16,17)18-9)3-2-4-8(10)13/h2-4,9,16-17H,1,5H2,(H,14,15)/q-1/t9-/m1/s1
定義日:2024-02-01
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:2-[[(9~{R})-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]methyl]prop-2-enoic acid
A1LYE
A1LYE
表記:(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
組成式:C11 H16 N4 O2
SMILES:CC(C)[CH]1NC(=O)[CH](Cc2c[nH]cn2)NC1=O
InChi:InChI=1S/C11H16N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h4-6,8-9H,3H2,1-2H3,(H,12,13)(H,14,17)(H,15,16)/t8-,9-/m0/s1
定義日:2024-02-16
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(3~{S},6~{S})-3-(1~{H}-imidazol-4-ylmethyl)-6-propan-2-yl-piperazine-2,5-dione
A1LYF
A1LYF
表記:(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
組成式:C11 H14 N4 O2
SMILES:CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2
InChi:InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1
定義日:2024-02-16
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
A1ASY
A1ASY
表記:N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
組成式:C23 H30 N6
SMILES:CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
InChi:InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
定義日:2024-05-21
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
X8C
X8C
表記:1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-N-piperidin-4-yl-pyrazole-3-carboxamide
組成式:C23 H19 Cl4 N5 O3
SMILES:Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(Cl)cccc4Cl
InChi:InChI=1S/C23H19Cl4N5O3/c24-13-3-1-4-14(25)18(13)21(33)30-17-11-32(23(35)19-15(26)5-2-6-16(19)27)31-20(17)22(34)29-12-7-9-28-10-8-12/h1-6,11-12,28H,7-10H2,(H,29,34)(H,30,33)
別名:4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
定義日:2023-07-25
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-pyrazole-3-carboxamide
XRK
XRK
表記:methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
組成式:C38 H45 N9 O18 P2
SMILES:O=C(OC)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C38H45N9O18P2/c1-16-7-21-22(8-17(16)2)47-26(50)10-20(18-5-4-6-19(9-18)34(54)61-3)38(47)35(43-37(56)44-36(38)55)45(21)11-23(48)28(51)24(49)12-62-66(57,58)65-67(59,60)63-13-25-29(52)30(53)33(64-25)46-15-42-27-31(39)40-14-41-32(27)46/h4-9,14-15,20,23-26,28-30,33,48-53H,10-13H2,1-3H3,(H,57,58)(H,59,60)(H2,39,40,41)(H,44,55,56)/t20-,23-,24+,25+,26+,28-,29+,30+,33+,38-/m0/s1
定義日:2023-11-08
最終更新日:2025-01-31
公開日:2025-02-05
識別子（ID）:methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
PTR
PTR
表記:O-PHOSPHOTYROSINE
組成式:C9 H12 N O6 P
SMILES:O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O
InChi:InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
別名:PHOSPHONOTYROSINE
定義日:1999-07-08
最終更新日:2025-01-30
識別子（ID）:O-phosphono-L-tyrosine

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件を2025-07-09に公開中

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