diff options
Diffstat (limited to 'regression/fathead_minnow_log10.csv')
| -rw-r--r-- | regression/fathead_minnow_log10.csv | 909 |
1 files changed, 909 insertions, 0 deletions
diff --git a/regression/fathead_minnow_log10.csv b/regression/fathead_minnow_log10.csv new file mode 100644 index 0000000..3a03819 --- /dev/null +++ b/regression/fathead_minnow_log10.csv @@ -0,0 +1,909 @@ +SMILES,-log10(LC50[mol/L])
+ClCCOC(=O)NC1CCCCC1,3.770
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+CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C,5.440
+O=P(c1ccccc1)(c1ccccc1)c1ccccc1,3.715
+O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl,5.950
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.691
+CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,5.264
+CCC(c1ccc(cc1)O)(C)C,4.810
+CC1(N)CCC(CC1)C(N)(C)C,3.416
+O=CC(Cc1ccc(cc1)C(C)(C)C)C,4.611
+COC(=O)C(=C)C,2.495
+CN=C1C=CC(C=C1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,6.923
+ClC(c1c(Cl)cccc1Cl)Cl,5.372
+COP(=O)(OC)O,3.845
+OCCOC(=O)C=C,4.384
+CCCCCC(C#C)O,5.485
+CCCCCCCC(=O)C,3.971
+ClC1CCCCC1Cl,3.920
+c1cc2cccc3c2c(c1)CC3,4.984
+Cc1c[nH]c2c1cccc2,4.171
+COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,7.849
+Oc1ccc(cc1)Oc1ccccc1,4.578
+CCNc1nc(NC(C)C)nc(n1)SC,4.377
+O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1,6.600
+CCOC(=O)c1ccccc1C(=O)OCC,4.116
+CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,5.490
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,5.367
+O=CC=C1N(C)c2c(C1(C)C)cccc2,4.711
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.224
+O=N(=O)c1cccc2c1cccc2,4.284
+c1ccc2c(c1)[nH]c1c2cccc1,5.292
+CC(=C)C(=O)OCCO,2.758
+COP(=O)OC,2.689
+O=C(c1ccccc1O)Nc1ccccc1,4.732
+Clc1c(Cl)cccc1Cl,4.890
+ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,6.416
+OC1COC(C(C1O)O)O,0.600
+CCOC(=O)C(C(C(=O)OCC)O)O,2.501
+Brc1cscc1,4.421
+O=Cc1ccc(cc1Cl)Cl,4.988
+Clc1cc(Cl)c(c(c1)Cl)O,4.499
+NC(=O)c1ccccc1N,2.537
+O=N(=O)c1ccccc1C,3.568
+O=N(=O)c1ccccc1Cl,3.731
+O=N(=O)c1ccccc1O,2.939
+CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,6.236
+c1ccc(cc1)SSc1ccccc1,6.298
+CCOC(=O)c1cccc(c1)N,3.522
+Clc1ccc(c(c1Cl)N)Cl,4.730
+Cc1ccc(c(c1)N(=O)=O)N,3.789
+Cc1ccc(c(c1)O)C(C)C,4.672
+O=Cc1ccccc1Cl,4.750
+O=Cc1ccccc1O,4.725
+Cc1cccc2c1cccc2,4.199
+Clc1cccc2c1cccc2,4.849
+Oc1cccc2c1cccc2,4.538
+Oc1ccccc1c1ccccc1,4.507
+O=Cc1cc(Br)cc(c1O)Br,5.518
+OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,4.668
+c1ccc2c(c1)cccc2,4.322
+c1ccc2c(c1)nccc2,3.448
+COc1ccccc1N(=O)=O,2.904
+CCN(C1CCCCC1)CC,3.861
+CCN(c1ccccc1)CC,3.959
+OCCN(c1cccc(c1)C)CC,3.530
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.107
+c1ccc(cc1)c1ccccc1,4.809
+Oc1ccc(cc1)c1ccccc1,4.440
+OC(C(F)(F)F)C(F)(F)F,2.838
+C=CCC(C=C)O,3.411
+OCCC#C,3.288
+CCOC(=O)c1ccccc1,4.247
+O=C(c1ccccc1)CC(=O)C,5.169
+CC(=O)c1cccn1C,2.895
+Clc1cc(Cl)c(c(c1Cl)O)Cl,5.348
+ClCC(=O)c1ccc(cc1)Cl,4.208
+c1ccc(cc1)c1ccncc1,3.984
+CCOC(=O)c1ccc(cc1)N,3.665
+O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,4.561
+ON=Cc1ccccc1O,4.628
+OC(=O)COc1ccc(cc1Cl)Cl,2.839
+OC(=O)CCCOc1ccc(cc1C)Cl,4.262
+OC(=O)CCCOc1ccc(cc1Cl)Cl,4.141
+CCP(=S)(Sc1ccccc1)OCC,5.354
+O=S(c1ccccc1)c1ccccc1,3.365
+O=Cc1ccc(cc1O)O,4.023
+c1ccc2c(c1)scn2,3.325
+Cc1ccccc1C,3.811
+Cc1ccccc1O,3.897
+Cc1ccccc1Cl,4.230
+Clc1ccccc1Cl,4.194
+Nc1ccccc1Cl,4.353
+Cc1ccccc1F,3.753
+Cc1ccccc1N,3.120
+Oc1ccccc1Cl,3.995
+Cc1ccc(c(c1)C)C,4.192
+Oc1ccc(c(c1)C)C,3.920
+Clc1ccc(c(c1)Cl)C,4.540
+Cc1ccc(c(c1)Cl)Cl,4.743
+Nc1ccc(c(c1)Cl)Cl,4.332
+Nc1ccc(c(c1)N)C,1.935
+Clc1ccc(c(c1)N)Cl,4.989
+Clc1cc(Cl)c(cc1Cl)Cl,5.815
+Clc1cc(Cl)c(cc1O)Cl,5.192
+c1ccc(cc1)c1ccc(o1)c1ccccc1,6.644
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,3.698
+C=CCOC(=O)C(=C)C,5.105
+O1CC1c1ccccc1,4.050
+OCC(CBr)Br,3.487
+CC(C=O)CC,3.937
+ClCC(CCl)Cl,3.408
+CCC(=O)CC,1.748
+CC(=NO)CC,2.014
+OCCN(C(C)C)C(C)C,2.859
+O=N(=O)c1ccc(c(c1)N(=O)=O)N,4.084
+Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,5.939
+C=CCc1ccc(c(c1)OC)O,3.835
+O=Cc1ccco1,3.660
+O=Cc1cccs1,3.460
+Nc1cccc(c1)C(F)(F)F,3.769
+CC(c1ccc(cc1)O)(C)C,4.463
+CC(c1ccccc1)C,4.279
+CC(=O)c1ccccc1,2.870
+ClC(=O)c1ccccc1,3.615
+O=N(=O)c1ccccc1,3.022
+COc1c(N(=O)=O)c(C=O)cc(c1O)Br,3.575
+Nc1cccc(c1)C(=O)C,2.550
+Cc1cccc(c1)N(=O)=O,3.660
+O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,5.303
+O=N(=O)c1ccc(c(c1)C)N,3.242
+O=N(=O)c1ccc(c(c1)N)C,3.345
+O=Cc1cccc(c1)N(=O)=O,4.416
+O=N(=O)c1cccc(c1)N(=O)=O,4.239
+CC1=CC=C(CC1)C(C)C,4.638
+Cc1ccc(cc1)N(C)C,3.415
+Cc1ccc(cc1)N(=O)=O,3.441
+CC(COC(=O)C=C)O,4.590
+CC(=O)O,2.661
+CCOC(=O)C=CC(=O)OCC,4.282
+CC1CCC(C(C1)O)C(C)C,3.919
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.350
+CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C,5.749
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.916
+CC(C(Cl)(Cl)Cl)(O)C,3.130
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,6.683
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,8.433
+BrC1C(=O)C2(C(C1CC2)(C)C)C,3.529
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.093
+OCCC=CCC,2.494
+C[N+](c1ccccc1)(C)C,3.017
+c12c(cc(Cl)cc1)OC(=O)N2CSP(=S)(OCC)OCC,6.238
+C1(=O)C=CSN1CCCCCCCC,6.183
+C1(=O)C(Br)=C(C)NC(=O)N1C(C)CC,3.152
+C12C(=O)c3c(C(=O)C=1SC(C#N)=C(C#N)S2)cccc3,6.254
+C1(=O)N(C2CCCCC2)C(=O)N(C)C(N(C)C)=N1,2.964
+C1(=O)c2c(cccc2)OC(c2ccccc2)=C1,4.803
+CN1c2ncn(C)c2C(=O)N(C)C1=O,3.109
+c1(C2C(=O)C(c3cc(C(F)(F)F)ccc3)=CN(C)C=2)ccccc1,4.040
+C1(O)c2c(cccc2)OC(=O)C=1CC1C(=O)Oc2c(C=1O)cccc2,4.818
+C1(=O)c2c(cccc2)N=NN1CSP(=S)(OC)OC,5.317
+C1(=O)C(Cl)=C(SCc2ccc(C(C)(C)C)cc2)C=NN1C(C)(C)C,8.201
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