| 7TG | Name: | [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate | Formula: | C20 H31 N2 O6 P | SMILES: | CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1 | InChi: | InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1 | Definition date: | 2021-10-25 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | [(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate |
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| 9NY | Name: | Hexacosanoyl-CoA | Formula: | C47 H86 N7 O17 P3 S | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1 | Synonyms: | C26:0 Coenzyme A | Definition date: | 2023-04-14 | Last modified: | 2023-12-08 | Release date: | 2023-12-13 | Identifier: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate |
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| FKX | Name: | 3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid | Formula: | C12 H14 N2 O3 | SMILES: | O=C(O)c1ccc2NC(=O)N(CC(C)C)c2c1 | InChi: | InChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16) | Definition date: | 2023-07-20 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 3-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid |
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| HI8 | Name: | (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one | Formula: | C23 H26 N4 O2 | SMILES: | O=C1N=C(NC1(C)c1ccccc1)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C | InChi: | InChI=1S/C23H26N4O2/c1-14(22(2,3)4)27-18-13-15(11-12-17(18)24-21(27)29)19-25-20(28)23(5,26-19)16-9-7-6-8-10-16/h6-14H,1-5H3,(H,24,29)(H,25,26,28)/t14-,23+/m1/s1 | Definition date: | 2023-07-21 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one |
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| I9V | Name: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid | Formula: | C14 H16 Cl N5 O4 S | SMILES: | CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O | InChi: | InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19) | Synonyms: | UK-371804 | Definition date: | 2022-06-20 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid |
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| IT6 | Name: | 2-chloranyl-~{N},9-dimethyl-purin-6-amine | Formula: | C7 H8 Cl N5 | SMILES: | CNc1nc(Cl)nc2n(C)cnc12 | InChi: | InChI=1S/C7H8ClN5/c1-9-5-4-6(12-7(8)11-5)13(2)3-10-4/h3H,1-2H3,(H,9,11,12) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-~{N},9-dimethyl-purin-6-amine |
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| ITJ | Name: | 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine | Formula: | C7 H8 Cl N5 | SMILES: | CNc1nc(Cl)nc2c(C)n[nH]c12 | InChi: | InChI=1S/C7H8ClN5/c1-3-4-5(13-12-3)6(9-2)11-7(8)10-4/h1-2H3,(H,12,13)(H,9,10,11) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
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| IU2 | Name: | 2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine | Formula: | C12 H10 Cl N5 | SMILES: | CNc1nc(Cl)nc2n(cnc12)c3ccccc3 | InChi: | InChI=1S/C12H10ClN5/c1-14-10-9-11(17-12(13)16-10)18(7-15-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,16,17) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine |
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| IUA | Name: | 2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine | Formula: | C13 H12 Cl N5 | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12 | InChi: | InChI=1S/C13H12ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,17,18) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine |
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| IUH | Name: | 2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine | Formula: | C12 H11 Cl N6 | SMILES: | CNc1nc(Cl)nc2n(Cc3ccncc3)cnc12 | InChi: | InChI=1S/C12H11ClN6/c1-14-10-9-11(18-12(13)17-10)19(7-16-9)6-8-2-4-15-5-3-8/h2-5,7H,6H2,1H3,(H,14,17,18) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine |
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| IUQ | Name: | 2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine | Formula: | C11 H14 Cl N5 O | SMILES: | CNc1nc(Cl)nc2n(cnc12)[CH]3CCCCO3 | InChi: | InChI=1S/C11H14ClN5O/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3,(H,13,15,16) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine |
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| IUZ | Name: | 2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine | Formula: | C13 H18 Cl N5 | SMILES: | CNc1nc(Cl)nc2n(CC3CCCCC3)cnc12 | InChi: | InChI=1S/C13H18ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,15,17,18) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine |
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| IV6 | Name: | 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid | Formula: | C13 H10 Cl N5 O2 | SMILES: | CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O | InChi: | InChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid |
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| IVI | Name: | 2-[2-chloranyl-6-(methylamino)purin-9-yl]-~{N}-phenyl-ethanamide | Formula: | C14 H13 Cl N6 O | SMILES: | CNc1nc(Cl)nc2n(CC(=O)Nc3ccccc3)cnc12 | InChi: | InChI=1S/C14H13ClN6O/c1-16-12-11-13(20-14(15)19-12)21(8-17-11)7-10(22)18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,18,22)(H,16,19,20) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-[2-chloranyl-6-(methylamino)purin-9-yl]-~{N}-phenyl-ethanamide |
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| IVR | Name: | 9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine | Formula: | C13 H13 Cl N6 | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3N)cnc12 | InChi: | InChI=1S/C13H13ClN6/c1-16-11-10-12(19-13(14)18-11)20(7-17-10)6-8-4-2-3-5-9(8)15/h2-5,7H,6,15H2,1H3,(H,16,18,19) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine |
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| IW0 | Name: | ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide | Formula: | C14 H15 Cl N6 O2 S | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)=O)cnc12 | InChi: | InChI=1S/C14H15ClN6O2S/c1-16-12-11-13(19-14(15)18-12)21(8-17-11)7-9-5-3-4-6-10(9)20-24(2,22)23/h3-6,8,20H,7H2,1-2H3,(H,16,18,19) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
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| IWF | Name: | 2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine | Formula: | C14 H14 Cl N5 O | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3OC)cnc12 | InChi: | InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)7-9-5-3-4-6-10(9)21-2/h3-6,8H,7H2,1-2H3,(H,16,18,19) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine |
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| IWM | Name: | 9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine | Formula: | C14 H12 Cl F2 N5 | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12 | InChi: | InChI=1S/C14H12ClF2N5/c1-18-12-10-13(21-14(15)20-12)22(7-19-10)6-8-4-2-3-5-9(8)11(16)17/h2-5,7,11H,6H2,1H3,(H,18,20,21) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine |
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| IWV | Name: | ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide | Formula: | C15 H12 Cl F3 N6 O | SMILES: | CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12 | InChi: | InChI=1S/C15H12ClF3N6O/c1-20-11-10-12(24-14(16)23-11)25(7-21-10)6-8-4-2-3-5-9(8)22-13(26)15(17,18)19/h2-5,7H,6H2,1H3,(H,22,26)(H,20,23,24) | Definition date: | 2023-08-03 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide |
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| IYQ | Name: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide | Formula: | C14 H13 Cl N6 O | SMILES: | CNc1nc(Cl)nc2n(Cc3cccc(c3)C(N)=O)cnc12 | InChi: | InChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20) | Definition date: | 2023-08-04 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide |
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| J7L | Name: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide | Formula: | C15 H15 Cl N6 O | SMILES: | CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1 | InChi: | InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21) | Definition date: | 2023-08-07 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide |
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| J9B | Name: | 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine | Formula: | C13 H11 Cl2 N5 | SMILES: | CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12 | InChi: | InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19) | Definition date: | 2023-08-07 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine |
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| JA0 | Name: | 9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine | Formula: | C13 H11 Cl F N5 | SMILES: | CNc1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12 | InChi: | InChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19) | Definition date: | 2023-08-07 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | 9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine |
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| JBD | Name: | ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide | Formula: | C14 H14 Cl2 N6 O2 S | SMILES: | CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12 | InChi: | InChI=1S/C14H14Cl2N6O2S/c1-17-12-11-13(20-14(16)19-12)22(7-18-11)6-8-5-9(15)3-4-10(8)21-25(2,23)24/h3-5,7,21H,6H2,1-2H3,(H,17,19,20) | Definition date: | 2023-08-07 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide |
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| JHU | Name: | [4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol | Formula: | C14 H14 Cl N5 O | SMILES: | CNc1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12 | InChi: | InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)6-9-2-4-10(7-21)5-3-9/h2-5,8,21H,6-7H2,1H3,(H,16,18,19) | Definition date: | 2023-08-07 | Last modified: | 2023-12-01 | Release date: | 2023-12-06 | Identifier: | [4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol |
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