diff options
Diffstat (limited to 'cv/data/csv/FHM_constitutional.csv')
| -rw-r--r-- | cv/data/csv/FHM_constitutional.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv index 65b01bc..a9d47c5 100644 --- a/cv/data/csv/FHM_constitutional.csv +++ b/cv/data/csv/FHM_constitutional.csv @@ -1,536 +1,536 @@ -SMILES,LipinskiFailures,nAromBond,nAtomLC,MLogP,nAtom,ALogp2,nHBDon,nAtomLAC,ALogP,nRotB,nB,XLogP,nAtomP,naAromAtom,AMR -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,6.0,3.0,2.67000007629395,32.0,0.924097716808319,1.0,3.0,0.961300015449524,2.0,13.0,2.83299994468689,7.0,6.0,60.601001739502 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,11.0,0.0,2.55999994277954,18.0,3.7939248085022,0.0,0.0,1.94780004024506,0.0,11.0,3.22399997711182,10.0,10.0,49.1528015136719 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,12.0,6.0,2.33999991416931,29.0,16.7772159576416,1.0,2.0,4.09600019454956,3.0,21.0,3.36500000953674,6.0,12.0,94.7104034423828 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