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Diffstat (limited to 'cv/data/csv/RAT_constitutional.csv')
| -rw-r--r-- | cv/data/csv/RAT_constitutional.csv | 512 |
1 files changed, 512 insertions, 0 deletions
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv new file mode 100644 index 0000000..253ca4c --- /dev/null +++ b/cv/data/csv/RAT_constitutional.csv @@ -0,0 +1,512 @@ +SMILES,XLogP,ALogp2,nAtomP,ALogP,nB,AMR,nAtom,MLogP,nRotB +InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.0799999982118607,1.03347551822662,4.0,-1.01660001277924,29.0,93.2130966186523,54.0,2.67000007629395,0.0 +InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,1.51699995994568,0.0573123581707478,16.0,0.239399999380112,17.0,22.1271991729736,21.0,1.46000003814697,3.0 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