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Diffstat (limited to 'cv/data/csv/FHM_constitutional.csv')
| -rw-r--r-- | cv/data/csv/FHM_constitutional.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv new file mode 100644 index 0000000..3a08a68 --- /dev/null +++ b/cv/data/csv/FHM_constitutional.csv @@ -0,0 +1,568 @@ +SMILES,nAtomLC,nB,ALogP,nRotB,MLogP,XLogP,AMR,nAtom,ALogp2,nAtomP +InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,4.0,17.0,-0.0241999998688698,5.0,1.78999996185303,1.79900002479553,26.8626003265381,26.0,0.000585640023928136,15.0 +InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,7.0,14.0,0.712599992752075,4.0,2.55999994277954,3.76699995994568,32.9245986938477,31.0,0.507798731327057,9.0 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,8.0,0.284000009298325,0.0,1.67999994754791,1.03299999237061,8.18019962310791,12.0,0.080655999481678,7.0 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