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Diffstat (limited to 'cv/data/csv/MOU_training.csv')
| -rw-r--r-- | cv/data/csv/MOU_training.csv | 362 |
1 files changed, 362 insertions, 0 deletions
diff --git a/cv/data/csv/MOU_training.csv b/cv/data/csv/MOU_training.csv new file mode 100644 index 0000000..a7d832c --- /dev/null +++ b/cv/data/csv/MOU_training.csv @@ -0,0 +1,362 @@ +SMILES,pTD50 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,2.74658538531947 +InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,5.72195805859604 +InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,5.38516059392693 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,3.06558677255154 +InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,5.63028909694773 +InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,4.55700925059396 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