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Diffstat (limited to 'cv/data/csv/RAT_training.csv')
| -rw-r--r-- | cv/data/csv/RAT_training.csv | 461 |
1 files changed, 461 insertions, 0 deletions
diff --git a/cv/data/csv/RAT_training.csv b/cv/data/csv/RAT_training.csv new file mode 100644 index 0000000..e4ca84c --- /dev/null +++ b/cv/data/csv/RAT_training.csv @@ -0,0 +1,461 @@ +SMILES,pTD50 +InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,5.61667276848548 +InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,4.75038876702447 +InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,4.83515532328331 +InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.16550439854075 +InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,5.28813048076696 +InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,3.45446656247499 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