diff options
Diffstat (limited to 'cv/data/csv/MDD.csv')
| -rw-r--r-- | cv/data/csv/MDD.csv | 1197 |
1 files changed, 1197 insertions, 0 deletions
diff --git a/cv/data/csv/MDD.csv b/cv/data/csv/MDD.csv new file mode 100644 index 0000000..7a3ddb5 --- /dev/null +++ b/cv/data/csv/MDD.csv @@ -0,0 +1,1197 @@ +STRUCTURE_SMILES,LOGINV_MRDD_mmol +C(O)(=O)C(C)O,-0.045381747149067 +C1=C(F)C(N)=NC(=O)N1,-0.0651903714461054 +C1=C(N)C=C(O)C(C(O)=O)=C1,-0.115954455105178 +NCC(O)=O,-0.124553254237223 +NC(=O)CCC(N)C(O)=O,-0.136247519895237 +OC(=O)CCCCCN,-0.183181571443461 +C1(C)OC(C)OC(C)O1,-0.276847536852512 +CCO,-0.336596870951958 +NC(CCCN)(C(=O)O)C(F)F,-0.341583609802121 +O[C@H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO,-0.364487565392854 +O[C@@H]1[C@@](O)(CO)OC[C@@H](O)[C@H]1O,-0.364487613606041 +NC(CO)(CO)CO,-0.393851611075259 +C1([C@@H]([C@H]([C@@H](CO1)O)O)O)O,-0.443668859653666 +NC(=N)NCCCC(N)C(O)=O,-0.457919460314467 +[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O,-0.660163851888689 +O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,-0.739084338707884 +OCC(O)CO,-1.03533509490669 +C(O)(=O)CCC(O)=O,0.0722057672276584 +C(=N)(N)N,0.0724006426064399 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