diff options
Diffstat (limited to 'original/LOAEL-Duplicates-mg.csv')
| -rwxr-xr-x | original/LOAEL-Duplicates-mg.csv | 218 |
1 files changed, 218 insertions, 0 deletions
diff --git a/original/LOAEL-Duplicates-mg.csv b/original/LOAEL-Duplicates-mg.csv new file mode 100755 index 0000000..940c92f --- /dev/null +++ b/original/LOAEL-Duplicates-mg.csv @@ -0,0 +1,218 @@ +GID,SMILES,MG +1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.3979400087 +1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.982271233 +2,n(c(nc(n1)NCC)NCC)c1Cl,0.6989700043 +2,n(c(nc(n1)NCC)NCC)c1Cl,0.7242758696 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.096910013 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612634 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.7781512504 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.079181246 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.4436974992 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.3521825181 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.411619706 +5,OC(=O)CNCP(O)(O)=O,3 +5,OC(=O)CNCP(O)(O)=O,2.4771212547 +6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.5740312677 +6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.4065401804 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