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 f00dd56..6247c1e 100644 --- a/cv/data/csv/FHM_joelib.csv +++ b/cv/data/csv/FHM_joelib.csv @@ -1,536 +1,536 @@ -SMILES,GraphShapeCoefficient,HBD1,HydrophobicGroups,KierShape3,HBD2,NumberOfAtoms,HeavyBonds,AromaticOHGroups,NO2Groups,AliphaticOHGroups,HBA1,RotatableBonds,AcidicGroups,BasicGroups,HBA2,NumberOfBonds,ZagrebIndex1,LogP,TopologicalDiameter,HeteroCycles,AromaticBonds,FractionRotatableBonds,MolarRefractivity,SO2Groups,NumberOfHal,MolecularWeight,KierShape1,KierShape2,PolarSurfaceArea -InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,5.0,1.0,0.0,2.47933884297521,0.0,13.0,13.0,0,0,0,1.0,2.0,0,0,1.0,13.0,62.0,3.5156,6.0,0.0,6.0,0.153846153846154,59.0324,0,0.0,158.138996124268,11.0769230769231,4.48148148148148,26.02 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.0,0.0,0.0,1.38271604938272,0.0,10.0,11.0,0,0,0,0.0,0.0,0,0,0.0,11.0,50.0,2.8398,5.0,0.0,11.0,0.0,43.948,0,0.0,120.109996795654,6.69421487603306,2.93877551020408,0.0 -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,9.0,1.0,0.0,3.27662105889352,1.0,20.0,21.0,0,0,1,1.0,3.0,0,0,1.0,21.0,106.0,5.5995,10.0,0.0,12.0,0.142857142857143,86.1928,0,5.0,361.417990684509,16.3718820861678,6.01171875,20.23 -InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,7.0,0.0,6.0,8.0,0.0,9.0,8.0,0,0,0,0.0,6.0,0,0,0.0,8.0,30.0,3.7418,8.0,0.0,0.0,0.75,47.17,0,1.0,175.991996765137,9.0,8.0,0.0 -InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,5.0,1.0,0.0,2.49307479224377,1.0,12.0,12.0,1,1,0,4.0,2.0,0,0,2.0,12.0,56.0,1.6361,6.0,0.0,6.0,0.166666666666667,42.3163,0,0.0,162.079996109009,10.0833333333333,4.296875,83.12 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