 | | 4M9 | | Name: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide | | Formula: | C18 H17 N5 O3 | | SMILES: | O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23 | | InChi: | InChI=1S/C18H17N5O3/c19-13(5-6-16(20)25)17-22-15(18(26)23(17)7-8-24)9-11-10-21-14-4-2-1-3-12(11)14/h1-4,8-10,19,21H,5-7H2,(H2,20,25)/b15-9-,19-13+ | | Synonyms: | CHROMOPHORE (GLN-TRP-GLY) | | Definition date: | 2015-04-15 | | Last modified: | 2024-05-06 | | Release date: | 2015-12-23 | | Identifier: | (4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide |
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 | | CIV | | Name: | 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide | | Formula: | C17 H24 N5 O3 | | SMILES: | NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O | | InChi: | InChI=1S/C17H23N5O3/c18-8-2-1-3-13(19)16-21-14(17(25)22(16)10-15(20)24)9-11-4-6-12(23)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H2-,20,23,24)/p+1/t13-/m0/s1 | | Synonyms: | CHROMOPHORE (LYS-TYR-GLY) | | Definition date: | 2021-11-22 | | Last modified: | 2024-05-06 | | Release date: | 2022-04-20 | | Identifier: | 3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium |
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 | | WNO | | Name: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine | | Formula: | C15 H18 N4 | | SMILES: | CCN1CCN[CH]1c2cccc(n2)c3ccccn3 | | InChi: | InChI=1S/C15H18N4/c1-2-19-11-10-17-15(19)14-8-5-7-13(18-14)12-6-3-4-9-16-12/h3-9,15,17H,2,10-11H2,1H3/t15-/m1/s1 | | Definition date: | 2023-10-09 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine |
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 | | KFF | | Name: | (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid | | Formula: | C15 H24 N6 O9 P2 | | SMILES: | O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10-/m0/s1 | | Definition date: | 2023-08-11 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
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 | | Y2W | | Name: | [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid | | Formula: | C7 H15 N O6 S | | SMILES: | N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C[S](O)(=O)=O | | InChi: | InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1 | | Definition date: | 2023-11-16 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid |
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 | | Y6Z | | Name: | Antascomicine B | | Formula: | C37 H57 N O10 | | SMILES: | C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O | | InChi: | InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1 | | Synonyms: | (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone | | Definition date: | 2023-11-23 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (1~{R},9~{S},12~{S},15~{R},16~{E},20~{E},23~{R},24~{S},27~{R})-15,23,27-trimethyl-1-oxidanyl-12-[(2~{R})-1-[(1~{S},2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)cyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone |
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 | | A1ACD | | Name: | 1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione | | Formula: | C11 H19 N2 O13 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O | | InChi: | InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1 | | Definition date: | 2024-01-10 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
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 | | A1AD7 | | Name: | (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine | | Formula: | C16 H12 F N5 | | SMILES: | Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21 | | InChi: | InChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19) | | Definition date: | 2024-02-05 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine |
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 | | A1AD8 | | Name: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine | | Formula: | C19 H17 F N6 O | | SMILES: | Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21 | | InChi: | InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24) | | Definition date: | 2024-02-05 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine |
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 | | A1AD9 | | Name: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine | | Formula: | C17 H13 F N4 | | SMILES: | Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21 | | InChi: | InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20) | | Definition date: | 2024-02-05 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine |
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 | | A1AJ8 | | Name: | (3-fluorophenyl)(piperazin-1-yl)methanone | | Formula: | C11 H13 F N2 O | | SMILES: | O=C(c1cccc(F)c1)N1CCNCC1 | | InChi: | InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (3-fluorophenyl)(piperazin-1-yl)methanone |
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 | | A1AJ9 | | Name: | 4-methoxy-2-(piperazin-1-yl)pyrimidine | | Formula: | C9 H14 N4 O | | SMILES: | COc1nc(ncc1)N1CCNCC1 | | InChi: | InChI=1S/C9H14N4O/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-methoxy-2-(piperazin-1-yl)pyrimidine |
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 | | A1AJQ | | Name: | 4-(piperazin-1-yl)quinoline | | Formula: | C13 H15 N3 | | SMILES: | c1cc(c2ccccc2n1)N1CCNCC1 | | InChi: | InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-(piperazin-1-yl)quinoline |
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 | | A1AJR | | Name: | 1,2,3,4-tetrahydro-1,5-naphthyridine | | Formula: | C8 H10 N2 | | SMILES: | c1ccnc2CCCNc12 | | InChi: | InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 1,2,3,4-tetrahydro-1,5-naphthyridine |
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 | | A1AJU | | Name: | 4-ethenyl-1H-imidazole | | Formula: | C5 H6 N2 | | SMILES: | C=Cc1c[NH]cn1 | | InChi: | InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-ethenyl-1H-imidazole |
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 | | A1AJV | | Name: | 3-ethenyl-1,2-dimethyl-pyrazole | | Formula: | C7 H11 N2 | | SMILES: | C[n+]1ccc(C=C)n1C | | InChi: | InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-ethenyl-1,2-dimethyl-1H-pyrazol-2-ium |
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 | | A1AJY | | Name: | 3-ethenyl-1-methyl-pyridine | | Formula: | C8 H10 N | | SMILES: | C[n+]1cccc(C=C)c1 | | InChi: | InChI=1S/C8H10N/c1-3-8-5-4-6-9(2)7-8/h3-7H,1H2,2H3/q+1 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 3-ethenyl-1-methylpyridin-1-ium |
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 | | A1AJZ | | Name: | 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one | | Formula: | C6 H10 N2 O2 | | SMILES: | OCCC=1C(=O)NNC=1C | | InChi: | InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10) | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one |
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 | | A1AKA | | Name: | (8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine | | Formula: | C7 H11 N3 | | SMILES: | Cc1cnn2CCNCc12 | | InChi: | InChI=1S/C7H11N3/c1-6-4-9-10-3-2-8-5-7(6)10/h4,8H,2-3,5H2,1H3 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine |
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 | | A1AKB | | Name: | N,N-dimethylpiperazine-1-carboxamide | | Formula: | C7 H15 N3 O | | SMILES: | O=C(N(C)C)N1CCNCC1 | | InChi: | InChI=1S/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3 | | Definition date: | 2024-04-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | N,N-dimethylpiperazine-1-carboxamide |
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 | | A1AOE | | Name: | (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol | | Formula: | C15 H21 F3 N2 O2 | | SMILES: | OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F | | InChi: | InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1 | | Definition date: | 2024-04-19 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol |
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 | | A1AOF | | Name: | (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol | | Formula: | C14 H18 Cl2 N2 O2 | | SMILES: | Clc1cc(cc(Cl)c1)OCC(O)CNC1C2CNCC21 | | InChi: | InChI=1S/C14H18Cl2N2O2/c15-8-1-9(16)3-11(2-8)20-7-10(19)4-18-14-12-5-17-6-13(12)14/h1-3,10,12-14,17-19H,4-7H2/t10-,12-,13-/m0/s1 | | Definition date: | 2024-04-19 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol |
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 | | A1AON | | Name: | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol | | Formula: | C19 H21 Cl2 F3 N4 O2 | | SMILES: | OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1 | | InChi: | InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1 | | Definition date: | 2024-04-19 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol |
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 | | A1API | | Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide | | Formula: | C26 H24 Cl2 F2 N4 O4 | | SMILES: | O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC)c1c1ccc(Cl)cc1F | | InChi: | InChI=1S/C26H24Cl2F2N4O4/c1-38-9-8-32-24(36)7-6-21-25(16-4-3-15(27)11-20(16)30)17(13-33-21)26(37)34-22(12-23(31)35)14-2-5-19(29)18(28)10-14/h2-7,10-11,13,22,33H,8-9,12H2,1H3,(H2,31,35)(H,32,36)(H,34,37)/b7-6+/t22-/m0/s1 | | Definition date: | 2024-04-22 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide |
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 | | A1H1O | | Name: | (1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol | | Formula: | C42 H31 O5 P | | SMILES: | Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18 | | InChi: | InChI=1S/C42H31O5P/c43-41-37-33-15-35(31-13-27-23-9-21(25(27)11-29(31)33)17-5-1-3-7-19(17)23)39(37)42(47-48(44,45)46)40-36-16-34(38(40)41)30-12-26-22-10-24(28(26)14-32(30)36)20-8-4-2-6-18(20)22/h1-8,11-14,21-24,33-36,43H,9-10,15-16H2,(H2,44,45,46)/t21-,22+,23+,24-,33-,34+,35+,36- | | Definition date: | 2024-01-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 |
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