diff options
Diffstat (limited to 'cv/data/csv/RAT_constitutional.csv')
| -rw-r--r-- | cv/data/csv/RAT_constitutional.csv | 1024 |
1 files changed, 512 insertions, 512 deletions
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv index caf4097..2e6a9cf 100644 --- a/cv/data/csv/RAT_constitutional.csv +++ b/cv/data/csv/RAT_constitutional.csv @@ -1,512 +1,512 @@ -SMILES,MLogP,XLogP,nAtomP,nRotB,nB,nAromBond,AMR,nAtom,nAtomLC,ALogP -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.55999994277954,3.22399997711182,10.0,0.0,11.0,11.0,49.1528015136719,18.0,0.0,1.94780004024506 -InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,1.57000005245209,1.75300002098083,16.0,3.0,18.0,10.0,26.1991996765137,24.0,4.0,0.318199992179871 -InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,1.67999994754791,2.2260000705719,10.0,5.0,21.0,5.0,49.9392013549805,35.0,5.0,-0.83380001783371 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