diff options
Diffstat (limited to 'cv/data/csv/LOAEL_constitutional.csv')
| -rw-r--r-- | cv/data/csv/LOAEL_constitutional.csv | 880 |
1 files changed, 440 insertions, 440 deletions
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv index 2a02bb7..9570919 100644 --- a/cv/data/csv/LOAEL_constitutional.csv +++ b/cv/data/csv/LOAEL_constitutional.csv @@ -1,440 +1,440 @@ -SMILES,LipinskiFailures,nAtomLC,nAtom,ALogp2,XLogP,nAtomLAC,nAtomP,nAromBond,naAromAtom,ALogP,nRotB,MLogP,nHBDon,nB,AMR -InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,0.0,36.0,3.26452612876892,1.83399999141693,0.0,6.0,6.0,6.0,1.80680000782013,3.0,2.11999988555908,2.0,22.0,86.92919921875 -InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,0.0,36.0,1.89447700977325,-0.225999996066093,0.0,2.0,0.0,0.0,1.37639999389648,0.0,2.55999994277954,0.0,15.0,61.7238006591797 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