diff options
Diffstat (limited to 'cv/data/csv/LOAEL.csv')
| -rw-r--r-- | cv/data/csv/LOAEL.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv new file mode 100644 index 0000000..2a8db92 --- /dev/null +++ b/cv/data/csv/LOAEL.csv @@ -0,0 +1,568 @@ +STRUCTURE_SMILES,LOAEL_mg_kg_bw_day +COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O,3739 +O1C(=O)C(O)=C(O)C1C(O)CO,3051 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 +c(cccc1)(c1)C(C)C,462 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,600 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,4435 +O=C(OC(OC(OC1C)C)C1)C,125 +Oc(c(ccc1)C)c1C,6 +Oc(ccc(c1C)C)c1,14 +O=C(OCC)C=C,248 +c(cccc1)(c1)CC,408 +OCCO,250 +c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2500 +O=C,82 +O=C(O)C=CC(=O)O,1081 +OCC(O)CO,6883 +O=C(OC)c(ccc(O)c1)c1,1500 +O=C(OCCC)c(ccc(O)c1)c1,1500 +CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,500 +OC(C(CCC1C)C(C)C)C1,593 +O=C(O)C(=C)C,248 +O=C(OC)c(c(O)ccc1)c1,360 +Oc(cccc1)c1,344 +O=C(OCCC)c(cc(O)c(O)c1O)c1,864 +OCC(O)C1C(O)=C(O)C(=O)O1,1554 +c(cccc1)(c1)C=C,21 +O=Cc(occ1)c1,60 +NCCNc1cccc2ccccc12,79 +CN(C)(C)CCCl,275 +O=C(Nc(ccc(c1)C(=O)CCl)c1)C,1580 +c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,32 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),8.7 +O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2100 +O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,229 +Cc1cccc(CC)c1N(C(=O)CCl)COCC,50 +Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH,180 +CCc1cccc(CC)c1N(COC)C(=O)CCl,15 +O=C(Nc(ccc(OCC)c1N)c1)C,1185 +Oc(ccc(N)c1)c1,686 +CC(N)CC(=CC=C1)C=C1,5 +O(c(ccc(c1)C=CC)c1)C,344 +COc1ccc(N)cc1,474 +O=C(O)c(c(N)ccc1)c1,2751 +Clc2cccc(c2)c1ccccc1,4 +O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,147 +n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,3.7 +COC(=O)NS(=O)(=O)c1ccc(N)cc1,180 +S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.36 +CNC(=O)Oc1ccccc1OC(C)C,50 +CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,25 +O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,720 +c(c(cccc1)c1)(cccc2)c2,250 +BrC(Cl)Cl,130 +ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),12 +O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,15.6 +CC1=C(SCCO1)C(=O)Nc2ccccc2,30 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.27 +O=C(O)CCl,30 +ClC(=CC=C1N)C=C1,6 +CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,9 +n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,25 +OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,736 +S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.8 +CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4 +CC(C(CO)O1)(C(O)C(O)C1(C)OC(C)(C(O)C(O)C3(C)OC(C)(C(O)C(O)C5(C)OC(C)(C(O)C8O)C(O7)CO)C(O5)CO)C(O3)CO)OC(C)(C(O)C(O)C2(C)OC(C)(C(... <Preview truncated at 128 characters>,1600 +n1c(N)nc(N)nc1NC2CC2,15 +COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,500 +O=C(O)C(Cl)(Cl)C,28.17 +Nc1cc(N)c(O)cc1,25 +FC(F)(Cl)Cl,150 +ClCCl,50 +O=P(OC)(OC)OC=C(Cl)Cl,2.3 +OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,20 +ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.05 +CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,125 +O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,8 +CC1=C(C)S(=O)(=O)CCS1(=O)=O,10 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+S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,2 +CNC(=O)ON=C(C)SC,10 +COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),0.25 +O=C1N(N)C(SC)=NN=C1C(C)(C)C,15 +COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,2 +OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,72 +O=N(=O)c(ccc(c1N)C)c1,8 +O=N(=O)c(c(N)ccc1N)c1,87 +O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,1185 +O=N(=O)c(c(c(ccc1)cc2)c1)c2,165 +c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,180 +CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,5 +CNC(=O)ON=C(SC)C(=O)N(C)C,5 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,3.5 +Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,10 +NC(=N)NC(=N)NCCc1ccccc1,73 +COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),20 +CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,12.3 +ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,0.7 +O=C(OC(=O)c1cccc2)c12,1185 +Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,60 +CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,2.5 +Nc3ccc2cc1ccc(N)cc1nc2c3,47 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,20 +Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,25 +O=C(N)c(nccn1)c1,789 +Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,2034 +CCC(O)(C)C#C,46 +CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,12 +O=C(NS(=O)(=O)c1cccc2)c12,3602 +c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,160 +n(c(nc(n1)NCC)NCC)c1Cl,5 +HOS(=O)(=O)NC1CCCCC1,3602 +O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,6883 +O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,7203 +O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,33 +CCNc1nc(NC(C)(C)C)nc(SC)n1,15 +Oc(c(cc(c1)C(C)(C)C)Cl)c1,216 +C(C(Cl)Cl)(Cl)Cl,108 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,100 +CCN(CC)C(=O)SCc1ccc(Cl)cc1,5 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,32 +N(C(=S)SSC(N(C)C)=S)(C)C,15 +c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,2000 +Cc1cc(N)ccc1NOS(O)(=O)=O,184 +C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3 +O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,10 +FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,40 +Cc1cc(C)c(N)cc1C,63 +CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,500 +c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),72.9 +O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,0.2 +COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,150 +CC(C(=O)O)OC1=CC(=CC=C1)Cl,100 +P12P3P1P23,1472 +C(CO)O,400 +CCCCOCC(C)OCC(C)O,128 +C(CO)O,2000 +C(CO)O,920 +[O-][As](=O)([O-])[O-],6.25 +[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,2.3 +N(C(=S)SSC(N(C)C)=S)(C)C,11.5 +COP(=O)(N)SC,0.9 +N(C(=S)SSC(N(C)C)=S)(C)C,5.47 +COP(=O)(NC(=O)(C))SC,35 +C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,30 +CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,0.5 +CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,10 +CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,1.5 +NC(CCCC1)C1,58.5 +CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,32.5 +ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.5 +CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,200 +OC(=O)CNCP(O)(O)=O,1000 +C1CNC(=S)N1,0.23 +O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,6.25 +C1=CC=C2C(=C1)NC(=S)S2,750 +CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,10 +c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,0.29 +COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,125 +C1=CC(=CC=C1Cl)Cl,300 +CC(C)OC(=O)NC1=CC(=CC=C1)Cl,500 +COP(=O)(OC)OC=C(Cl)Cl,2.15 +CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.42 +CNC(=O)N(C)c1nnc(s1)C(C)(C)C,40 +CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,250 +CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,9 +CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,12.5 +C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,4 +O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,18.4 +O=C(N(C)C)Nc(ccc(c1)Cl)c1,125 +O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,100 +CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,150 +C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,5 +CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,1.25 +C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.6 +COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,50 +C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,0.01 +CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,25 +CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,100 +ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.25 +CC(=CC(=O)NC)OP(=O)(OC)OC,0.45 +CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),20 +CC(C)Nc1nc(Cl)nc(NC(C)C)n1,50 +CC(C(=O)O)(Cl)Cl,50 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