diff options
Diffstat (limited to 'regression/daphnia_magna.csv')
-rw-r--r-- | regression/daphnia_magna.csv | 547 |
1 files changed, 547 insertions, 0 deletions
diff --git a/regression/daphnia_magna.csv b/regression/daphnia_magna.csv new file mode 100644 index 0000000..c5a4866 --- /dev/null +++ b/regression/daphnia_magna.csv @@ -0,0 +1,547 @@ +SMILES,LC50[mol/L] +BrC(Br)Br,0.00018197008586099826 +BrC=C(Br)Br,4.677351412871981e-05 +Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,9.571940712948441e-08 +Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,1.892343618644976e-07 +Brc1ccc(cc1)Oc1ccccc1,1.0495424286523221e-06 +C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,8.629785477669702e-07 +C/C=C/c1ccc(cc1)OC,4.6025657358135626e-08 +C1=CC2C(C1)C1C=CC2C1,7.943282347242822e-05 +C1CCC=CC1,0.00011455129414455361 +C1CCCC1,0.00015523870099580817 +C1CCCCC1,4.5708818961487516e-05 +C1CCCNC1,0.0001174897554939529 +C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.255984131337426e-08 +C=CC#N,0.00016595869074375615 +C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,7.726805850957021e-05 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