diff options
Diffstat (limited to 'original/LOAEL-Duplicates-mg.csv')
| -rwxr-xr-x | original/LOAEL-Duplicates-mg.csv | 218 |
1 files changed, 0 insertions, 218 deletions
diff --git a/original/LOAEL-Duplicates-mg.csv b/original/LOAEL-Duplicates-mg.csv deleted file mode 100755 index 940c92f..0000000 --- a/original/LOAEL-Duplicates-mg.csv +++ /dev/null @@ -1,218 +0,0 @@ -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 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.6989700043 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6020599913 -7,O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.6989700043 -8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.3979400087 -8,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.3010299957 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.6020599913 -9,C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.4771212547 -10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7781512504 -10,O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.7958800173 -11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.2889196057 -11,CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.3979400087 -12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2 -12,CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.9344984512 -13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.3010299957 -13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089987 -13,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1 -13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.6020599913 -14,COP(=O)(NC(=O)(C))SC,1.5440680444 -14,COP(=O)(NC(=O)(C))SC,0.3979400087 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612634 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.6989700043 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.5440680444 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.3767507096 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.6989700043 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.6989700043 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.5563025008 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.278753601 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.3010299957 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.3979400087 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5740312677 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.5682017241 -22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612634 -22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.7075701761 -23,N(c(cccc1)c1)c(cccc2)c2,1.4913616938 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