4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile
C90H89N35O10S5 — CID 158314278
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C(N)=O)cnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4nc[nH]c34)cn2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=C)(C)=O)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C3(C)CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1
InChIInChI=1S/C20H19N7O2S.C18H19N7O3S.C18H17N7O2S.C18H17N7OS.C16H17N7O2S/c1-19(4-5-19)30(28,29)26-12-20(13-26,6-7-21)27-11-14(9-25-27)17-15-3-8-23-18(15)24-10-16(17)22-2;1-2-29(27,28)24-10-18(11-24,4-5-19)25-9-12(7-23-25)15-13-3-6-21-17(13)22-8-14(15)16(20)26;1-3-28(26,27)24-11-18(12-24,5-6-19)25-10-13(8-23-25)16-14-4-7-21-17(14)22-9-15(16)20-2;1-20-15-9-22-17-14(4-7-21-17)16(15)13-8-23-25(10-13)18(5-6-19)11-24(12-18)27(2,3)26;1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)13-3-6-18-15-14(13)19-11-20-15/h3,8-11H,4-6,12-13H2,1H3,(H,23,24);3,6-9H,2,4,10-11H2,1H3,(H2,20,26)(H,21,22);4,7-10H,3,5,11-12H2,1H3,(H,21,22);4,7-10H,2,5,11-12H2,3H3,(H,21,22);3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKeyGOBJXAPDRVSXFK-UHFFFAOYSA-N
MW1981.27 g/mol
LogP9.09
Rot. Bonds25
About 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile
4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile (PubChem CID 158314278) has the molecular formula C90H89N35O10S5 and a molecular weight of 1981.27 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile.
Molecular Properties
| Compound Name | 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile |
|---|---|
| PubChem CID | 158314278 |
| Molecular Formula | C90H89N35O10S5 |
| Molecular Weight | 1981.27 g/mol |
| Exact Mass | 1979.61 |
| IUPAC Name | 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile |
| SMILES | CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C(N)=O)cnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4nc[nH]c34)cn2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=C)(C)=O)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C3(C)CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1 |
| InChI | InChI=1S/C20H19N7O2S.C18H19N7O3S.C18H17N7O2S.C18H17N7OS.C16H17N7O2S/c1-19(4-5-19)30(28,29)26-12-20(13-26,6-7-21)27-11-14(9-25-27)17-15-3-8-23-18(15)24-10-16(17)22-2;1-2-29(27,28)24-10-18(11-24,4-5-19)25-9-12(7-23-25)15-13-3-6-21-17(13)22-8-14(15)16(20)26;1-3-28(26,27)24-11-18(12-24,5-6-19)25-10-13(8-23-25)16-14-4-7-21-17(14)22-9-15(16)20-2;1-20-15-9-22-17-14(4-7-21-17)16(15)13-8-23-25(10-13)18(5-6-19)11-24(12-18)27(2,3)26;1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)13-3-6-18-15-14(13)19-11-20-15/h3,8-11H,4-6,12-13H2,1H3,(H,23,24);3,6-9H,2,4,10-11H2,1H3,(H2,20,26)(H,21,22);4,7-10H,3,5,11-12H2,1H3,(H,21,22);4,7-10H,2,5,11-12H2,3H3,(H,21,22);3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) |
| InChIKey | GOBJXAPDRVSXFK-UHFFFAOYSA-N |
| XLogP | 9.09 |
| TPSA | 590.34 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.27 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile (CID 158314278) is 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C(N)=O)cnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4nc[nH]c34)cn2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=C)(C)=O)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C3(C)CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?
The InChIKey is GOBJXAPDRVSXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S.C18H19N7O3S.C18H17N7O2S.C18H17N7OS.C16H17N7O2S/c1-19(4-5-19)30(28,29)26-12-20(13-26,6-7-21)27-11-14(9-25-27)17-15-3-8-23-18(15)24-10-16(17)22-2;1-2-29(27,28)24-10-18(11-24,4-5-19)25-9-12(7-23-25)15-13-3-6-21-17(13)22-8-14(15)16(20)26;1-3-28(26,27)24-11-18(12-24,5-6-19)25-10-13(8-23-25)16-14-4-7-21-17(14)22-9-15(16)20-2;1-20-15-9-22-17-14(4-7-21-17)16(15)13-8-23-25(10-13)18(5-6-19)11-24(12-18)27(2,3)26;1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)13-3-6-18-15-14(13)19-11-20-15/h3,8-11H,4-6,12-13H2,1H3,(H,23,24);3,6-9H,2,4,10-11H2,1H3,(H2,20,26)(H,21,22);4,7-10H,3,5,11-12H2,1H3,(H,21,22);4,7-10H,2,5,11-12H2,3H3,(H,21,22);3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?
4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile has a molecular weight of 1981.27 g/mol, XLogP of 9.09, 25 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2-[1-ethylsulfonyl-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158314278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158314278 — identifiers, structure, computed properties (public domain)
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