diff options
Diffstat (limited to 'cv/data/csv/FHM_joelib.csv')
| -rw-r--r-- | cv/data/csv/FHM_joelib.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv index 68e37a5..2fcccb2 100644 --- a/cv/data/csv/FHM_joelib.csv +++ b/cv/data/csv/FHM_joelib.csv @@ -1,536 +1,536 @@ -SMILES,RotatableBonds,LogP,HydrophobicGroups,GraphShapeCoefficient,FractionRotatableBonds,HeteroCycles,KierShape1,TopologicalDiameter,KierShape2,PolarSurfaceArea,HBD1,KierShape3,MolarRefractivity,MolecularWeight -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,2.0,3.5156,0.0,5.0,0.153846153846154,0.0,11.0769230769231,6.0,4.48148148148148,26.02,1.0,2.47933884297521,59.0324,158.138996124268 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,2.8398,0.0,4.0,0.0,0.0,6.69421487603306,5.0,2.93877551020408,0.0,0.0,1.38271604938272,43.948,120.109996795654 -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,3.0,5.5995,0.0,9.0,0.142857142857143,0.0,16.3718820861678,10.0,6.01171875,20.23,1.0,3.27662105889352,86.1928,361.417990684509 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,6.0,3.7418,6.0,7.0,0.75,0.0,9.0,8.0,8.0,0.0,0.0,8.0,47.17,175.991996765137 -InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,2.0,1.6361,0.0,5.0,0.166666666666667,0.0,10.0833333333333,6.0,4.296875,83.12,1.0,2.49307479224377,42.3163,162.079996109009 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.0,1.2522,1.0,7.0,0.111111111111111,1.0,13.4320987654321,8.0,5.32544378698225,82.25,2.0,2.29072315558802,58.317,220.142994880676 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