diff options
Diffstat (limited to 'cv/data/csv/LOAEL_joelib.csv')
| -rw-r--r-- | cv/data/csv/LOAEL_joelib.csv | 880 |
1 files changed, 440 insertions, 440 deletions
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv index 25f4883..6645824 100644 --- a/cv/data/csv/LOAEL_joelib.csv +++ b/cv/data/csv/LOAEL_joelib.csv @@ -1,440 +1,440 @@ -SMILES,HBA1,HBA2,NumberOfHal,LogP,MolecularWeight,KierShape1,ZagrebIndex1,FractionRotatableBonds,AromaticBonds,MolarRefractivity,KierShape2,PolarSurfaceArea,KierShape3,NumberOfAtoms,AliphaticOHGroups,HeavyBonds,HBD2,GraphShapeCoefficient,RotatableBonds,NumberOfBonds -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%2C4-6H2,3.0,4.0,3.0,3.6642,364.972992897034,14.9173553719008,108.0,0.136363636363636,11.0,81.446,6.01171875,39.94,3.12244897959184,20.0,0.0,22.0,0.0,8.0,3.0,22.0 -InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.0,2.0,0.0,2.1044,172.14599609375,10.5155555555556,70.0,0.0,0.0,54.6724,4.68,6.48,2.75,14.0,0.0,15.0,0.0,8.0,0.0,15.0 -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,1.0,1.0,5.0,5.5995,361.417990684509,16.3718820861678,106.0,0.142857142857143,12.0,86.1928,6.01171875,20.23,3.27662105889352,20.0,1.0,21.0,1.0,9.0,3.0,21.0 -InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,11.0,11.0,0.0,4.1805,424.308992385864,27.24609375,146.0,0.3125,12.0,119.8474,15.0089232599643,163.12,10.2083333333333,31.0,3.0,32.0,3.0,13.0,10.0,32.0 -InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,4.0,4.0,3.4588,339.993993759155,14.409972299169,96.0,0.157894736842105,0.0,72.5092,5.17479191438763,62.68,2.65927977839335,18.0,0.0,19.0,0.0,7.0,3.0,19.0 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