| XT9 | 表記: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol | 組成式: | C19 H26 N2 O3 | SMILES: | Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC | InChi: | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 | 定義日: | 2022-12-07 | 最終更新日: | 2024-10-02 | 公開日: | 2023-12-06 | 識別子(ID): | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
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| YFF | 表記: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid | 組成式: | C15 H19 F N4 O4 | SMILES: | FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O | InChi: | InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 | 別名: | o-F-amidine | 定義日: | 2011-08-16 | 最終更新日: | 2024-09-27 | 識別子(ID): | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
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| OXU | 表記: | 2-bromanylethanamine | 組成式: | C2 H6 Br N | SMILES: | NCCBr | InChi: | InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2 | 定義日: | 2023-08-22 | 最終更新日: | 2024-09-27 | 公開日: | 2023-09-27 | 識別子(ID): | 2-bromanylethanamine |
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| OXY | 表記: | OXYGEN MOLECULE | 組成式: | O2 | SMILES: | O=O | InChi: | InChI=1S/O2/c1-2 | 定義日: | 1999-07-08 | 最終更新日: | 2024-09-27 | 識別子(ID): | molecular oxygen |
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| TY8 | 表記: | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine | 組成式: | C9 H11 N O7 | SMILES: | O=C(O)C(N)Cc1c(OO)cc(OO)c(O)c1 | InChi: | InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)3-7(4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1 | 定義日: | 2010-07-19 | 最終更新日: | 2024-09-27 | 識別子(ID): | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine |
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| BF0 | 表記: | methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate | 組成式: | C25 H32 N2 O6 | SMILES: | O=C(OC)CCC(=O)NC1CCC5(O)C4N(CCC52c3c(ccc(O)c3OC12)C4)CC6CC6 | InChi: | InChI=1S/C25H32N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-5,14,16,18,23,28,31H,2-3,6-13H2,1H3,(H,26,29)/t16-,18-,23+,24+,25-/m1/s1 | 別名: | beta-funaltrexamine, bound form | 定義日: | 2012-02-07 | 最終更新日: | 2024-09-27 | 識別子(ID): | methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate |
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| GOA | 表記: | GLYCOLIC ACID | 組成式: | C2 H4 O3 | SMILES: | O=C(O)CO | InChi: | InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) | 別名: | HYDROXYACETIC ACID | 定義日: | 1999-07-21 | 最終更新日: | 2024-09-27 | 識別子(ID): | hydroxyacetic acid |
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| 9IX | 表記: | 2-methyl-5-(propan-2-yl)benzene-1,4-diol | 組成式: | C10 H14 O2 | SMILES: | CC(C)c1cc(O)c(C)cc1O | InChi: | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 | 別名: | Thymoquinone | 定義日: | 2021-10-18 | 最終更新日: | 2024-09-27 | 公開日: | 2022-11-23 | 識別子(ID): | 2-methyl-5-(propan-2-yl)benzene-1,4-diol |
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| A1APV | 表記: | Naloxone | 組成式: | C19 H21 N O4 | SMILES: | O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54 | InChi: | InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | 別名: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one | 定義日: | 2024-04-26 | 最終更新日: | 2024-07-12 | 公開日: | 2024-07-17 | 識別子(ID): | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one |
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| YMO | 表記: | (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | 組成式: | C21 H20 F N5 O | SMILES: | Fc1cc(ccc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccccc1 | InChi: | InChI=1S/C21H20FN5O/c1-2-6-17-12-19(28)27-21(24-17)25-20(26-27)23-13-16-10-9-15(11-18(16)22)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3,(H2,23,24,25,26) | 定義日: | 2023-02-09 | 最終更新日: | 2024-02-16 | 公開日: | 2024-02-21 | 識別子(ID): | (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
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| Y2S | 表記: | 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide | 組成式: | C26 H30 F3 N3 O3 | SMILES: | C(NCc1cc(CC(NC)=O)ccc1)(=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)(F)F)OC | InChi: | InChI=1S/C26H30F3N3O3/c1-30-24(33)13-18-4-3-5-19(12-18)15-32-25(34)22-14-20(23(35-2)16-31-22)9-6-17-7-10-21(11-8-17)26(27,28)29/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3,(H,30,33)(H,32,34)/b9-6+/t17-,21- | 定義日: | 2021-02-01 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide |
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| OOX | 表記: | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one | 組成式: | C18 H21 N O4 | SMILES: | O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54 | InChi: | InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 | 別名: | Oxycodone | 定義日: | 2022-03-04 | 最終更新日: | 2023-01-06 | 公開日: | 2023-01-11 | 識別子(ID): | 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one |
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| XQY | 表記: | [3-(dibutylamino)propyl]phosphonic acid | 組成式: | C11 H26 N O3 P | SMILES: | C(CCP(O)(O)=O)N(CCCC)CCCC | InChi: | InChI=1S/C11H26NO3P/c1-3-5-8-12(9-6-4-2)10-7-11-16(13,14)15/h3-11H2,1-2H3,(H2,13,14,15) | 定義日: | 2021-01-06 | 最終更新日: | 2022-10-14 | 公開日: | 2022-10-19 | 識別子(ID): | [3-(dibutylamino)propyl]phosphonic acid |
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| RF0 | 表記: | [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol | 組成式: | C16 H17 F N4 O3 | SMILES: | COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12 | InChi: | InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1 | 定義日: | 2022-06-22 | 最終更新日: | 2022-07-01 | 公開日: | 2022-07-06 | 識別子(ID): | [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol |
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| CZC | 表記: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate | 組成式: | C10 H14 N4 O12 P2 | SMILES: | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 | InChi: | InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 | 別名: | xanthosine diphosphate | 定義日: | 2019-05-24 | 最終更新日: | 2022-03-25 | 公開日: | 2022-03-30 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
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| HD3 | 表記: | 2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one | 組成式: | C11 H14 N4 O5 | SMILES: | NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O | InChi: | InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1 | 定義日: | 2020-12-18 | 最終更新日: | 2022-01-28 | 公開日: | 2022-02-02 | 識別子(ID): | 2-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one |
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| IMW | 表記: | 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione | 組成式: | C10 H12 O2 | SMILES: | O=C1C=C(C(=O)C=C1C(C)C)C | InChi: | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 | 別名: | Thymoquinone | 定義日: | 2010-05-06 | 最終更新日: | 2021-03-13 | 識別子(ID): | 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione |
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| NLX | 表記: | (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM | 組成式: | C20 H24 N O4 | SMILES: | O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5 | InChi: | InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1 | 別名: | N-METHYLNALOXONIUM | 定義日: | 2002-10-24 | 最終更新日: | 2021-03-01 | 識別子(ID): | (5alpha,17S)-3,14-dihydroxy-17-methyl-6-oxo-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium |
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| 4D8 | 表記: | (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid | 組成式: | C29 H46 O3 | SMILES: | O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CCC=C(/C)C)CCC34)C | InChi: | InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 | 別名: | 4alpha-carboxy-4beta-methyl-zymosterol | 定義日: | 2015-01-29 | 最終更新日: | 2021-03-01 | 公開日: | 2015-02-11 | 識別子(ID): | (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid |
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| U3J | 表記: | xanthosine diphosphate | 組成式: | C10 H14 N4 O12 P2 | SMILES: | N1C(=O)c2ncn(c2NC1=O)C3C(O)C(C(COP(O)(=O)OP(=O)(O)O)O3)O | InChi: | InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6+,9-/m1/s1 | 定義日: | 2020-04-13 | 最終更新日: | 2020-08-28 | 公開日: | 2020-09-02 | 識別子(ID): | 9-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-D-lyxofuranosyl}-3,9-dihydro-1H-purine-2,6-dione |
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| NF3 | 表記: | (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid | 組成式: | C6 H8 O4 | SMILES: | CCOC(=O)C=CC(O)=O | InChi: | InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3- | 定義日: | 2020-05-22 | 最終更新日: | 2020-07-31 | 公開日: | 2020-08-05 | 識別子(ID): | (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid |
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| RWM | 表記: | (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione | 組成式: | C15 H14 N2 O3 | SMILES: | n2c(cc(CC1(C)NC(CC1=O)=O)o2)c3ccccc3 | InChi: | InChI=1S/C15H14N2O3/c1-15(13(18)8-14(19)16-15)9-11-7-12(17-20-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,19)/t15-/m0/s1 | 定義日: | 2020-02-27 | 最終更新日: | 2020-07-03 | 公開日: | 2020-07-08 | 識別子(ID): | (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione |
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| ERN | 表記: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY
RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY
}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE | 組成式: | C37 H70 N2 O12 | SMILES: | O=C3OC(CC)C(O)(C)C(O)C(C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C | InChi: | InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 | 別名: | ERYTHROMYCYLAMINE | 定義日: | 2006-12-18 | 最終更新日: | 2020-06-17 | 識別子(ID): | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one (non-preferred name) |
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| GTF | 表記: | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate) | 組成式: | C9 H14 F2 N3 O13 P3 | SMILES: | FC2(F)C(N1C(=O)N=C(N)C=C1)OC(C2O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O | InChi: | InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1 | 別名: | Gemcitabine-TRIPHOSPHATE | 定義日: | 2010-04-12 | 最終更新日: | 2020-06-17 | 識別子(ID): | 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate) |
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| MOI | 表記: | (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL | 組成式: | C17 H19 N O3 | SMILES: | OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C | InChi: | InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | 別名: | MORPHINE | 定義日: | 2003-07-29 | 最終更新日: | 2020-05-27 | 識別子(ID): | (5alpha,6beta)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol |
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