| J04 | Name: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium | Formula: | C20 H23 N2 O7 S | SMILES: | COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O | InChi: | InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1 | Definition date: | 2018-08-01 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium |
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| J0A | Name: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate | Formula: | C19 H22 N2 O7 S2 | SMILES: | COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N | InChi: | InChI=1S/C19H22N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1 | Definition date: | 2018-08-01 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate |
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| 9V9 | Name: | 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one | Formula: | C11 H15 N2 O8 P S | SMILES: | C1(=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3)O)=S | InChi: | InChI=1S/C11H15N2O8PS/c1-5-2-13(10(23)12-8(5)15)9-6-7(14)11(21-9,3-19-6)4-20-22(16,17)18/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,23)(H2,16,17,18)/t6-,7+,9-,11-/m1/s1 | Definition date: | 2018-08-16 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
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| E9E | Name: | 1-[methoxy(methyl)phosphoryl]oxyethane | Formula: | C4 H11 O3 P | SMILES: | CCO[P](C)(=O)OC | InChi: | InChI=1S/C4H11O3P/c1-4-7-8(3,5)6-2/h4H2,1-3H3/t8-/m0/s1 | Definition date: | 2018-03-06 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 1-[methoxy(methyl)phosphoryl]oxyethane |
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| EBK | Name: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide | Formula: | C22 H26 Cl2 N6 O2 S | SMILES: | CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C | InChi: | InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3 | Definition date: | 2018-03-13 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide |
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| EKT | Name: | 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one | Formula: | C20 H25 F2 N5 O2 | SMILES: | CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C | InChi: | InChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25) | Definition date: | 2018-03-26 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one |
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| AUU | Name: | (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid | Formula: | C8 H13 N O2 | SMILES: | C(C1(C2CCC(C1)C2)N)(=O)O | InChi: | InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8+/m1/s1 | Definition date: | 2018-11-21 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid |
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| B0X | Name: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid | Formula: | C23 H21 N3 O4 | SMILES: | Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13 | InChi: | InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28) | Definition date: | 2018-12-28 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid |
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| B1O | Name: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid | Formula: | C23 H20 F N3 O4 | SMILES: | Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13 | InChi: | InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29) | Definition date: | 2018-12-28 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid |
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| F1B | Name: | (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one | Formula: | C23 H25 N3 O2 | SMILES: | CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O | InChi: | InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21- | Definition date: | 2018-05-16 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one |
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| FVV | Name: | 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole | Formula: | C17 H16 F N3 | SMILES: | c4(ccc(CN3C=1N(CCCN=1)c2c3cccc2)cc4)F | InChi: | InChI=1S/C17H16FN3/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)20-11-3-10-19-17(20)21/h1-2,4-9H,3,10-12H2 | Definition date: | 2018-04-22 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 10-[(4-fluorophenyl)methyl]-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole |
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| FXB | Name: | 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione | Formula: | C21 H21 N O3 | SMILES: | CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13 | InChi: | InChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3 | Definition date: | 2018-08-11 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione |
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| FYB | Name: | ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide | Formula: | C17 H16 F3 N O4 | SMILES: | C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)cc3C(C=2)=O)=O)O)F | InChi: | InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23) | Definition date: | 2018-08-17 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-6-fluoro-4-oxo-4H-1-benzopyran-2-carboxamide |
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| GDW | Name: | 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione | Formula: | C21 H24 N2 O2 | SMILES: | CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13 | InChi: | InChI=1S/C21H24N2O2/c1-3-22(4-2)12-13-23-16-10-7-11-17(24)18(16)19-20(23)14-8-5-6-9-15(14)21(19)25/h5-6,8-9H,3-4,7,10-13H2,1-2H3 | Definition date: | 2018-09-12 | Last modified: | 2019-03-22 | Release date: | 2019-03-27 | Identifier: | 5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione |
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| YT4 | Name: | methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate | Formula: | C12 H15 N O4 S | SMILES: | COC(=O)[CH](CS)NC(=O)OCc1ccccc1 | InChi: | InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1 | Definition date: | 2018-03-20 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate |
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| X | Name: | 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE | Formula: | C27 H27 N5 O14 P | SMILES: | P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC | InChi: | InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2019-03-15 | Identifier: | 2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate) |
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| GZ8 | Name: | 4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid | Formula: | C8 H6 O4 S | SMILES: | OC(=O)[CH]1C=CC(=S)C=C1C(O)=O | InChi: | InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,5H,(H,9,10)(H,11,12)/t5-/m1/s1 | Definition date: | 2018-10-26 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | 4-sulfanylidenecyclohexa-2,5-diene-1,2-dicarboxylic acid |
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| H2E | Name: | 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one | Formula: | C29 H32 N2 O5 S | SMILES: | C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6 | InChi: | InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1 | Definition date: | 2018-11-08 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one |
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| QAS | Name: | 6-mercaptopyridine-2,3-dicarboxylic acid | Formula: | C7 H5 N O4 S | SMILES: | OC(=O)c1ccc(S)nc1C(O)=O | InChi: | InChI=1S/C7H5NO4S/c9-6(10)3-1-2-4(13)8-5(3)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12) | Definition date: | 2018-10-26 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | 6-sulfanylpyridine-2,3-dicarboxylic acid |
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| QAT | Name: | 5-mercaptopyridine-2,3-dicarboxylic acid | Formula: | C7 H5 N O4 S | SMILES: | OC(=O)C1=C(N=CC(=S)C1)C(O)=O | InChi: | InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12) | Definition date: | 2018-10-29 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | 5-sulfanylidene-4~{H}-pyridine-2,3-dicarboxylic acid |
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| OS2 | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol | Formula: | C15 H19 N5 O S | SMILES: | OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C | InChi: | InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1 | Definition date: | 2018-07-03 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol |
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| OS3 | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol | Formula: | C17 H23 N5 O S | SMILES: | Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C | InChi: | InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1 | Definition date: | 2018-07-03 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol |
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| OS5 | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol | Formula: | C24 H30 N8 O S | SMILES: | OC3CN(Cc1cnc2c1ncnc2N)CC3CSCCCc4nnn(c4)Cc5ccccc5 | InChi: | InChI=1S/C24H30N8OS/c25-24-23-22(27-16-28-24)18(9-26-23)11-31-12-19(21(33)14-31)15-34-8-4-7-20-13-32(30-29-20)10-17-5-2-1-3-6-17/h1-3,5-6,9,13,16,19,21,26,33H,4,7-8,10-12,14-15H2,(H2,25,27,28)/t19-,21+/m1/s1 | Definition date: | 2018-07-03 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol |
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| OS6 | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol | Formula: | C21 H32 N8 O S | SMILES: | OC1C(CN(C1)Cc3c2ncnc(N)c2nc3)CSCCCc4cn(nn4)CCCC | InChi: | InChI=1S/C21H32N8OS/c1-2-3-6-29-11-17(26-27-29)5-4-7-31-13-16-10-28(12-18(16)30)9-15-8-23-20-19(15)24-14-25-21(20)22/h8,11,14,16,18,23,30H,2-7,9-10,12-13H2,1H3,(H2,22,24,25)/t16-,18+/m1/s1 | Definition date: | 2018-07-03 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol |
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| KQY | Name: | 6-aminohexanamide | Formula: | C6 H14 N2 O | SMILES: | O=C(CCCCCN)N | InChi: | InChI=1S/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9) | Definition date: | 2019-01-08 | Last modified: | 2019-03-15 | Release date: | 2019-03-20 | Identifier: | 6-aminohexanamide |
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