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9N6
9N6
Name:N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
Formula:C32 H50 F N7 O3
SMILES:CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(CN(C2)C(CCCN(C)CCOC)C(C)C)C1
InChi:InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1
Definition date:2023-07-14
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
9QC
9QC
Name:5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Formula:C4 H4 N6 O
SMILES:NC1=Nc2[nH]nnc2C(=O)N1
InChi:InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
Definition date:2018-06-21
Last modified:2025-11-21
Release date:2025-11-26
Identifier:5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
A1ATB
A1ATB
Name:(propan-2-yl)benzene
Formula:C9 H12
SMILES:CC(C)c1ccccc1
InChi:InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Definition date:2024-05-28
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(propan-2-yl)benzene
A1BFE
A1BFE
Name:(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:C25 H32 F3 N5 O4
SMILES:FC(F)(F)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C
InChi:InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-13-16-7-5-4-6-14(16)11-18(33)21(35)31-17(12-29)10-15-8-9-30-20(15)34/h4-7,12,15,17-19,29H,8-11,13H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,17-,18-,19+/m0/s1
Definition date:2024-11-04
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
A1BHQ
A1BHQ
Name:(2M)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-1,3-benzimidazole-4-carboxamide
Formula:C22 H21 Cl N6 O S
SMILES:Cc1cnc(NC(=O)c2cccc3[NH]c(nc32)c2cc(Cl)ccc2N2CCNCC2)s1
InChi:InChI=1S/C22H21ClN6OS/c1-13-12-25-22(31-13)28-21(30)15-3-2-4-17-19(15)27-20(26-17)16-11-14(23)5-6-18(16)29-9-7-24-8-10-29/h2-6,11-12,24H,7-10H2,1H3,(H,26,27)(H,25,28,30)
Definition date:2024-11-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(2M)-2-[5-chloro-2-(piperazin-1-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-1,3-benzimidazole-4-carboxamide
A1BHR
A1BHR
Name:2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
Formula:C29 H29 N5 O2 S
SMILES:Cc1nc(NC(=O)c2cccc3CN(c4ccc5ccccc5c4N4CCCNCC4)C(=O)c32)sc1C
InChi:InChI=1S/C29H29N5O2S/c1-18-19(2)37-29(31-18)32-27(35)23-10-5-8-21-17-34(28(36)25(21)23)24-12-11-20-7-3-4-9-22(20)26(24)33-15-6-13-30-14-16-33/h3-5,7-12,30H,6,13-17H2,1-2H3,(H,31,32,35)
Definition date:2024-11-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
A1BMU
A1BMU
Name:(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula:C33 H37 F4 N5 O5 S
SMILES:FC(F)(F)C(=O)NC(C(=O)N1Cc2cc(F)ccc2CC1C(=O)NC(CC1CCCNC1=O)C(O)c1nc2ccccc2s1)C(C)(C)C
InChi:InChI=1S/C33H37F4N5O5S/c1-32(2,3)26(41-31(47)33(35,36)37)30(46)42-16-19-13-20(34)11-10-17(19)15-23(42)28(45)39-22(14-18-7-6-12-38-27(18)44)25(43)29-40-21-8-4-5-9-24(21)48-29/h4-5,8-11,13,18,22-23,25-26,43H,6-7,12,14-16H2,1-3H3,(H,38,44)(H,39,45)(H,41,47)/t18-,22-,23-,25-,26+/m0/s1
Definition date:2024-12-23
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(3S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-7-fluoro-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
A1BT2
A1BT2
Name:N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide
Formula:C27 H28 N4 O
SMILES:NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccccc1
InChi:InChI=1S/C27H28N4O/c28-18-24-17-23(21-7-2-1-3-8-21)12-11-22(24)13-14-30-19-20-6-4-9-25(16-20)31-27(29)26-10-5-15-32-26/h1-12,15-17,30H,13-14,18-19,28H2,(H2,29,31)
Definition date:2025-01-21
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}furan-2-carboximidamide
A1BTV
A1BTV
Name:N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
Formula:C23 H23 N7 S2
SMILES:N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1nccs1)c1nccs1
InChi:InChI=1S/C23H23N7S2/c24-20(22-27-10-12-31-22)29-18-6-4-16(5-7-18)8-9-26-15-17-2-1-3-19(14-17)30-21(25)23-28-11-13-32-23/h1-7,10-14,26H,8-9,15H2,(H2,24,29)(H2,25,30)
Definition date:2025-01-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-[3-({[2-(4-{[(E)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide
A1BTY
A1BTY
Name:N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
Formula:C25 H25 N5 O2
SMILES:N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1
InChi:InChI=1S/C25H25N5O2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
Definition date:2025-01-20
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-[3-({[2-(4-{[(E)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
A1EGE
A1EGE
Name:D-Allulose
Formula:C6 H12 O6
SMILES:OC[C]1(O)OC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Definition date:2024-11-25
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(2~{R},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
A1EKS
A1EKS
Name:[3-(bromomethyl)phenyl]boronic acid
Formula:C7 H8 B Br O2
SMILES:OB(O)c1cccc(CBr)c1
InChi:InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
Definition date:2025-01-26
Last modified:2025-11-21
Release date:2025-11-26
Identifier:[3-(bromomethyl)phenyl]boronic acid
A1EL0
A1EL0
Name:(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic acid
Formula:C24 H32 N11 O11 P S
SMILES:N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)n5cnc6c(N)ncnc56)C(O)=O
InChi:InChI=1S/C24H32N11O11PS/c25-9(24(39)40)1-2-48-4-11-17(16(38)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35)46-47(41,42)43-3-10-14(36)15(37)22(44-10)34-7-32-12-18(26)28-5-30-20(12)34/h5-11,14-17,22-23,36-38H,1-4,25H2,(H,39,40)(H,41,42)(H2,26,28,30)(H2,27,29,31)/t9-,10+,11+,14+,15+,16+,17+,22+,23+/m0/s1
Definition date:2025-02-13
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic acid
A1ELW
A1ELW
Name:1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
Formula:C16 H16 F3 N3 O S
SMILES:CCC(=O)N1CCC[CH]1c2sc(nn2)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C16H16F3N3OS/c1-2-13(23)22-9-3-4-12(22)15-21-20-14(24-15)10-5-7-11(8-6-10)16(17,18)19/h5-8,12H,2-4,9H2,1H3/t12-/m1/s1
Definition date:2025-02-09
Last modified:2025-11-21
Release date:2025-11-26
Identifier:1-[(2~{R})-2-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
A1EQ3
A1EQ3
Name:(3~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R},6~{R})-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
Formula:C27 H46 O3
SMILES:C[CH](CO)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
Synonyms:7beta,27-Dihydroxycholesterol
Definition date:2025-06-01
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(3~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R},6~{R})-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
A1CBB
A1CBB
Name:propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate
Formula:C14 H17 N3 O2
SMILES:CC(C)OC(=O)CCn1cnc(n1)c1ccccc1
InChi:InChI=1S/C14H17N3O2/c1-11(2)19-13(18)8-9-17-10-15-14(16-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
Definition date:2025-05-05
Last modified:2025-11-21
Release date:2025-11-26
Identifier:propan-2-yl 3-(3-phenyl-1H-1,2,4-triazol-1-yl)propanoate
A1CBD
A1CBD
Name:3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide
Formula:C21 H24 F3 N5 O2
SMILES:O=C(NN1CCCCC1)CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F
InChi:InChI=1S/C21H24F3N5O2/c1-2-3-11-31-18-13-16(12-17(14-18)21(22,23)24)20-25-15-29(27-20)10-7-19(30)26-28-8-5-4-6-9-28/h12-15H,4-11H2,1H3,(H,26,30)
Definition date:2025-05-05
Last modified:2025-11-21
Release date:2025-11-26
Identifier:3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide
A1CI7
A1CI7
Name:6-(propylsulfanyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C8 H10 N4 O S
SMILES:CCCSC1=Nc2[NH]ncc2C(=O)N1
InChi:InChI=1S/C8H10N4OS/c1-2-3-14-8-10-6-5(4-9-12-6)7(13)11-8/h4H,2-3H2,1H3,(H2,9,10,11,12,13)
Definition date:2025-07-23
Last modified:2025-11-21
Release date:2025-11-26
Identifier:6-(propylsulfanyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
A1CI8
A1CI8
Name:(6R)-6-phenyl-1,3-thiazinane-2,4-dione
Formula:C10 H9 N O2 S
SMILES:O=C1NC(=O)CC(S1)c1ccccc1
InChi:InChI=1S/C10H9NO2S/c12-9-6-8(14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)/t8-/m1/s1
Definition date:2025-07-23
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(6R)-6-phenyl-1,3-thiazinane-2,4-dione
A1CI9
A1CI9
Name:N-[4-(propan-2-yl)phenyl]pyrazine-2-carboxamide
Formula:C14 H15 N3 O
SMILES:O=C(Nc1ccc(cc1)C(C)C)c1cnccn1
InChi:InChI=1S/C14H15N3O/c1-10(2)11-3-5-12(6-4-11)17-14(18)13-9-15-7-8-16-13/h3-10H,1-2H3,(H,17,18)
Definition date:2025-07-23
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-[4-(propan-2-yl)phenyl]pyrazine-2-carboxamide
A1CLY
A1CLY
Name:N-(4-fluorophenyl)thiophene-2-carboxamide
Formula:C11 H8 F N O S
SMILES:O=C(Nc1ccc(F)cc1)c1cccs1
InChi:InChI=1S/C11H8FNOS/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)
Definition date:2025-08-05
Last modified:2025-11-21
Release date:2025-11-26
Identifier:N-(4-fluorophenyl)thiophene-2-carboxamide
A1CMX
A1CMX
Name:2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Formula:C13 H13 N O4
SMILES:O=C(O)c1ccc2C(=O)N(C(=O)c2c1)C(C)(C)C
InChi:InChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18)
Definition date:2025-08-07
Last modified:2025-11-21
Release date:2025-11-26
Identifier:2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
A1CMY
A1CMY
Name:2-tert-butyl-4,5-dichloropyridazin-3(2H)-one
Formula:C8 H10 Cl2 N2 O
SMILES:ClC=1C=NN(C(=O)C=1Cl)C(C)(C)C
InChi:InChI=1S/C8H10Cl2N2O/c1-8(2,3)12-7(13)6(10)5(9)4-11-12/h4H,1-3H3
Definition date:2025-08-07
Last modified:2025-11-21
Release date:2025-11-26
Identifier:2-tert-butyl-4,5-dichloropyridazin-3(2H)-one
A1CY9
A1CY9
Name:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
Formula:C27 H22 Cl2 F2 N4 O2
SMILES:O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCC1
InChi:InChI=1S/C27H22Cl2F2N4O2/c28-17-4-5-18(22(31)14-17)26-19(15-33-24(26)7-8-25(36)35-11-1-2-12-35)27(37)34-23(9-10-32)16-3-6-21(30)20(29)13-16/h3-8,13-15,23,33H,1-2,9,11-12H2,(H,34,37)/b8-7+/t23-/m0/s1
Definition date:2025-10-24
Last modified:2025-11-21
Release date:2025-11-26
Identifier:(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(pyrrolidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
A1CZD
A1CZD
Name:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11E,14E,16E)-icosa-11,14,16-trienethioate (non-preferred name)
Formula:C41 H68 N7 O17 P3 S
SMILES:CCCC=CC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h6-9,11-12,28-30,34-36,40,51-52H,4-5,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b7-6+,9-8+,12-11+/t30-,34-,35-,36+,40-/m1/s1
Definition date:2025-10-27
Last modified:2025-11-21
Release date:2025-11-26
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (11E,14E,16E)-icosa-11,14,16-trienethioate (non-preferred name)

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PDB entries from 2025-12-03

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