diff options
Diffstat (limited to 'original/LOAEL-Duplicates-mmol.csv')
| -rwxr-xr-x | original/LOAEL-Duplicates-mmol.csv | 218 |
1 files changed, 218 insertions, 0 deletions
diff --git a/original/LOAEL-Duplicates-mmol.csv b/original/LOAEL-Duplicates-mmol.csv new file mode 100755 index 0000000..93bf8de --- /dev/null +++ b/original/LOAEL-Duplicates-mmol.csv @@ -0,0 +1,218 @@ +GID,SMILES,MMOL +1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,4.1363658605 +1,Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,3.5520346362 +2,n(c(nc(n1)NCC)NCC)c1Cl,4.6056426085 +2,n(c(nc(n1)NCC)NCC)c1Cl,4.5803367432 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5408674395 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.7627161892 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.8596262022 +3,CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5585962065 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.945200886 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.1493208687 +4,S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.0898836808 +5,OC(=O)CNCP(O)(O)=O,2.2280744668 +5,OC(=O)CNCP(O)(O)=O,2.7509532121 +6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.6960719157 +6,CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.863563003 +7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.7731389954 +7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.8700490084 +7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.7731389954 +8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.1315397529 +8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.5294797615 +9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,5.0027008868 +9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.7016708912 +9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.8266096278 +10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.5893807758 +10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.5716520089 +11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.254431783 +11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.14541138 +12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.5561954098 +12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.6216969586 +13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.8818515947 +13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.483911586 +13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.580821599 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