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MJY
MJY
Name:4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
Formula:C23 H26 Br F N4 O2
SMILES:C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
InChi:InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
Definition date:2019-04-08
Last modified:2020-02-14
Release date:2020-02-19
Identifier:4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
MKA
MKA
Name:4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
Formula:C22 H25 F N4 O2
SMILES:c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)CC2)C(=O)N3)c4
InChi:InChI=1S/C22H25FN4O2/c1-15(24-21(28)16-6-8-17(23)9-7-16)14-26-12-10-18(11-13-26)27-20-5-3-2-4-19(20)25-22(27)29/h2-9,15,18H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1
Definition date:2019-04-08
Last modified:2020-02-14
Release date:2020-02-19
Identifier:4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
MKG
MKG
Name:4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
Formula:C24 H27 F2 N3 O3
SMILES:N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F
InChi:InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1
Definition date:2019-04-08
Last modified:2020-02-14
Release date:2020-02-19
Identifier:4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
MKW
MKW
Name:1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
Formula:C25 H24 Cl N5 O2
SMILES:CCC(=O)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1
Definition date:2019-10-17
Last modified:2020-02-14
Release date:2020-02-19
MKZ
MKZ
Name:1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:C23 H23 Cl N6 O
SMILES:CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
InChi:InChI=1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28)
Definition date:2019-10-17
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
KUQ
KUQ
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:C15 H18 N2 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccccc3
InChi:InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)9-6-16-15(17-9)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14+/m1/s1
Definition date:2019-06-28
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
KV5
KV5
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:C19 H20 N2 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccc4ccccc4c3
InChi:InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)13-8-20-19(21-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18+/m1/s1
Definition date:2019-06-29
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
KVE
KVE
Name:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula:C19 H19 N O5 S
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3
InChi:InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1
Definition date:2019-06-29
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
KVH
KVH
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
Formula:C19 H19 N O5 S
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c3
InChi:InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)13-9-26-19(20-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18+/m1/s1
Definition date:2019-06-29
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
KVN
KVN
Name:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
Formula:C13 H16 N4 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2nnc(n2)c3ccccc3
InChi:InChI=1S/C13H16N4O5/c18-6-8-9(19)10(20)11(21)13(22-8)17-15-12(14-16-17)7-4-2-1-3-5-7/h1-5,8-11,13,18-21H,6H2/t8-,9-,10+,11-,13-/m1/s1
Definition date:2019-07-01
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
KVQ
KVQ
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
Formula:C15 H17 N O5 S
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccccc3
InChi:InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)9-7-22-15(16-9)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14+/m1/s1
Definition date:2019-07-01
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
KVW
KVW
Name:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula:C15 H17 N O5 S
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccccc3
InChi:InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)15-16-9(7-22-15)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14-/m1/s1
Definition date:2019-07-01
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
OYD
OYD
Name:6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
Formula:C12 H20 N4 O3
SMILES:C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O
InChi:InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+
Definition date:2019-07-18
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
OYG
OYG
Name:6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
Formula:C9 H10 N2 O3
SMILES:N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O
InChi:InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+
Definition date:2019-07-18
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
OYV
OYV
Name:1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol
Formula:C14 H20 N2 O7
SMILES:C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C
InChi:InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1
Definition date:2019-07-19
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol
OZD
OZD
Name:6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:C9 H12 N4 O4
SMILES:C(CO)NC=1NC(=O)NC(C=1N=CC(C)=O)=O
InChi:InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+
Definition date:2019-07-22
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
LHH
LHH
Name:[(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C12 H18 N3 O9 P
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)NC(C)=O
InChi:InChI=1S/C12H18N3O9P/c1-6(16)13-8-3-4-15(12(18)14-8)11-10(22-2)9(17)7(24-11)5-23-25(19,20)21/h3-4,7,9-11,17H,5H2,1-2H3,(H2,19,20,21)(H,13,14,16,18)/t7-,9-,10-,11-/m1/s1
Definition date:2019-08-15
Last modified:2020-02-14
Release date:2020-02-19
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
LSE
LSE
Name:2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside
Formula:C18 H36 O10 Se Si
SMILES:O(C1C(OC(OCC[Si](C)(C)C)C(O)C1O)C[Se]C)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C18H36O10SeSi/c1-29-8-10-16(28-18-14(23)12(21)11(20)9(7-19)26-18)13(22)15(24)17(27-10)25-5-6-30(2,3)4/h9-24H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1
Definition date:2013-12-03
Last modified:2020-02-14
Release date:2014-11-05
Identifier:2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside
DZJ
DZJ
Name:3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
Formula:C17 H11 Cl N2 O2 S
SMILES:c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
InChi:InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
Definition date:2017-11-17
Last modified:2020-02-14
Release date:2017-12-13
Identifier:3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
QC7
QC7
Name:(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
Formula:C25 H44 O3
SMILES:CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
InChi:InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
Definition date:2019-10-11
Last modified:2020-02-14
Release date:2020-02-19
Identifier:(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
Q2A
Q2A
Name:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:C25 H24 F I N6 O4 S2
SMILES:C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
InChi:InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
Definition date:2019-09-10
Last modified:2020-02-14
Release date:2020-02-19
Identifier:3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Q2D
Q2D
Name:3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:C25 H24 F I N6 O4 S2
SMILES:c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N
InChi:InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1
Definition date:2019-09-10
Last modified:2020-02-14
Release date:2020-02-19
Identifier:3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Q2J
Q2J
Name:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
Formula:C22 H21 I N6 O4 S2
SMILES:C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I
InChi:InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)
Definition date:2019-09-10
Last modified:2020-02-14
Release date:2020-02-19
Identifier:3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
Q7J
Q7J
Name:1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:C12 H18 N4 O6
SMILES:C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O
InChi:InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1
Definition date:2019-10-01
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Q7P
Q7P
Name:6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:C11 H16 N4 O4
SMILES:C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O
InChi:InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+
Definition date:2019-10-01
Last modified:2020-02-14
Release date:2020-02-19
Identifier:6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

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数据于2024-07-17公开中

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