diff options
Diffstat (limited to 'cv/data/csv/MOU_joelib.csv')
| -rw-r--r-- | cv/data/csv/MOU_joelib.csv | 804 |
1 files changed, 402 insertions, 402 deletions
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv index 664ae57..d2ef08b 100644 --- a/cv/data/csv/MOU_joelib.csv +++ b/cv/data/csv/MOU_joelib.csv @@ -1,402 +1,402 @@ -SMILES,SO2Groups,NumberOfAtoms,BasicGroups,KierShape2,GraphShapeCoefficient,GeometricalDiameter,AromaticOHGroups,KierShape3,HBD1,TopologicalDiameter,HBD2,AliphaticOHGroups,NumberOfHal,HeavyBonds,AcidicGroups,NumberOfBonds,NO2Groups,HydrophobicGroups,HBA1,ZagrebIndex1,MolarRefractivity,LogP,HeteroCycles,HBA2,MolecularWeight,GeometricalRadius,OSOGroups,AromaticBonds,RotatableBonds,PolarSurfaceArea,TopologicalRadius,KierShape1,FractionRotatableBonds -InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,5.0,0.0,2.25,2.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,1.0,4.0,0.0,4.0,0.0,0.0,0.0,16.0,25.19,1.9249,0.0,0.0,83.496997833252,0.0,0.0,0.0,1.0,0.0,1.0,5.0,0.25 -InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,6.0,0.0,3.2,3.0,0.0,0.0,3.0,0.0,4.0,0.0,0.0,3.0,5.0,0.0,5.0,0.0,0.0,0.0,20.0,37.229,2.3836,0.0,0.0,231.293996810913,0.0,0.0,0.0,2.0,0.0,1.0,6.0,0.4 -InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,16.0,0.0,4.03292181069959,6.0,0.0,0.0,1.76454293628809,2.0,7.0,2.0,0.0,0.0,18.0,0.0,18.0,0.0,0.0,3.0,90.0,60.9574,1.2375,2.0,4.0,202.155996322632,0.0,0.0,15.0,0.0,70.35,1.0,11.1111111111111,0.0 -InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,13.0,0.0,5.671875,7.0,0.0,0.0,3.0,0.0,8.0,0.0,0.0,0.0,13.0,0.0,13.0,0.0,0.0,2.0,58.0,53.447,2.4323,0.0,2.0,164.118995666504,0.0,0.0,6.0,4.0,18.46,1.0,11.0769230769231,0.307692307692308 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