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Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

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Tags:
chemistry
coconutdb
SMILES
chemteb
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formula
stringlengths
2
25
smiles
stringlengths
4
483
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C[C@]12CCCC3(CO3)[C@@H]1C[C@@H]1C(CN3CCN(C(C4=CC=CC=C4)C4=CC=C(Cl)C=C4)CC3)C(=O)O[C@@H]1C2
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CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
C18H21N3O
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1=CC=C(C#N)C=C1
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C25H32O10
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CCOC1=CC=C(/C=N/NC(=O)CC2=CC=CC=C2)C=C1CN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2
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CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)C2=CC=C(Br)C=C2C1=O
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C46H88O6
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
C32H57NO3
CC(C)CCC[C@@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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CC[C@@H]1C=CCSS1
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CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
C22H21NO12S2
C[C@@]12CCC(=O)[C@H]3[C@@H](O)N(CCS(=O)(=O)O)C(=O)[C@]31C(=O)C1=CC3=C(O)C=CC(OS(=O)(=O)O)=C3C=C12
C18H30O9
C[C@H](CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C24H32O8
C=C1C(=O)[C@@]23CO[C@@H](O)[C@@H]4C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(C)[C@]24O[C@@H]4C[C@@H]1C3
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CoconutDB SMILES to Formula Bitext Mining

This dataset consists of two lists: one containing both isomeric and canonical SMILES strings, and the other containing the corresponding molecular formulas of chemical entities, sourced from CoconutDB. The primary task is to identify matching pairs between the SMILES strings and their molecular formulas. Each SMILES string from the first list should be accurately aligned with its corresponding molecular formula from the second list. This dataset is a subset of BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining with 5000 samples.

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