diff options
Diffstat (limited to 'original/LOAEL-Duplicates-mmol.csv')
| -rwxr-xr-x | original/LOAEL-Duplicates-mmol.csv | 218 |
1 files changed, 0 insertions, 218 deletions
diff --git a/original/LOAEL-Duplicates-mmol.csv b/original/LOAEL-Duplicates-mmol.csv deleted file mode 100755 index 93bf8de..0000000 --- a/original/LOAEL-Duplicates-mmol.csv +++ /dev/null @@ -1,218 +0,0 @@ -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 -13,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.1828815903 -14,COP(=O)(NC(=O)(C))SC,3.7187764874 -14,COP(=O)(NC(=O)(C))SC,4.8649045231 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.7443421847 -15,ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.9204334438 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,4.9202137268 -16,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,5.8410324807 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.6307548052 -17,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.3297248095 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,3.8200148515 -18,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.9626823551 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,3.5446537482 -19,CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,4.2659001473 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.2677414072 -20,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.1708313942 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.9219953267 -21,CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.9278248704 -22,Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.700894511 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-63,C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.2485467835 -64,CCc1cccc(CC)c1N(COC)C(=O)CCl,4.2548977242 -64,CCc1cccc(CC)c1N(COC)C(=O)CCl,4.2848609476 -65,O=P(O)(O)CCCl,2.9837585577 -65,O=P(O)(O)CCCl,2.510514958 -65,O=P(O)(O)CCCl,4.0806685707 -66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.4717664757 -66,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.6936152253 -67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.4637200327 -67,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.3668100197 -68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.3867647072 -68,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.3005785596 -69,S=P(OCC)(Sc1ccccc1)CC,5.192858917 -69,CCOP(=S)(CC)SC1=CC=CC=C1,4.6925459996 -70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.9253354045 -70,C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,4.0502741412 -71,N(C(=S)SSC(N(C)C)=S)(C)C,4.2049025996 -71,N(C(=S)SSC(N(C)C)=S)(C)C,4.3202960183 -71,N(C(=S)SSC(N(C)C)=S)(C)C,4.6430065323 -71,N(C(=S)SSC(N(C)C)=S)(C)C,4.3018126126 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-81,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.8644657756 -82,O=C(NC)CSP(OC)(OC)=S,5.9623834318 -82,O=C(NC)CSP(OC)(OC)=S,4.6613534361 -83,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.0700360038 -83,CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,3.4110711611 -84,c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.0444494281 -84,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.1516593978 -85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.280188915 -85,CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.2871938166 -86,c(cccc1)(c1)C(C)C,2.4152320688 -86,c(cccc1)(c1)C(C)C,2.5600460505 -87,CCCN(CCC)C(=O)SCC,4.3229499948 -87,CCCN(CCC)C(=O)SCC,3.8792524956 -88,c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,3.4021757041 -88,CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,3.0649335358 -89,ClCCl,3.2301043125 -89,ClCCl,3.2082537351 -90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.7786556076 -90,O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.8366475546 -91,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,4.9272346013 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