REACTION_SMILES
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[CH:13]([CH3:14])([CH3:15])[N:16]([CH2:17][CH2:18][NH2:19])[CH:20]([CH3:21])[CH3:22].[O:1]=[C:2]1[N:3]([CH2:7][C:8]([O:10][CH2:9][CH3:11])=[O:12])[CH2:4][CH2:5][CH2:6]1>>[O:1]=[C:2]1[N:3]([CH2:7][C:8](=[O:10])[NH:19][CH2:18][CH2:17][N:16]([CH:13]([CH3:14])[CH3:15])[CH:20]([CH3:21])[CH3:22])[CH2:4][CH2:5][CH2:6]1
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Name
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Quantity
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Extracted from reaction SMILES
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Type
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reactant
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Smiles
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CC(C)N(CCN)C(C)C
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Name
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Quantity
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Extracted from reaction SMILES
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Type
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reactant
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Smiles
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CCOC(=O)CN1CCCC1=O
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Name
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Type
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product
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Smiles
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CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
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Source
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Open Reaction Database (ORD) |
Description
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The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |