REACTION_CXSMILES
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Cl[C:2]1[C:3]2[NH:10][CH:9]=PC=2[N:5]=[CH:6][N:7]=1.[NH2:11][C:12](N)=[S:13]>C(O)C>[CH:6]1[NH:7][C:2]2[C:12]([N:11]=[CH:9][NH:10][C:3]=2[N:5]=1)=[S:13]
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Conditions are dynamic
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1
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Details
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See reaction.notes.procedure_details.
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Name
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Type
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product
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Smiles
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C1=NC2=C(N1)C(=S)N=CN2
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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. |