From 9cfd4bea218728d7122f6a2a7310d2d64bf455a2 Mon Sep 17 00:00:00 2001 From: gebele Date: Fri, 4 Aug 2017 11:02:55 +0000 Subject: added daphnia converted to mmol --- regression/daphnia_magna.json | 2 +- regression/daphnia_magna_log10.csv | 547 ------------------------------------ regression/daphnia_magna_log10.json | 5 - 3 files changed, 1 insertion(+), 553 deletions(-) delete mode 100644 regression/daphnia_magna_log10.csv delete mode 100644 regression/daphnia_magna_log10.json diff --git a/regression/daphnia_magna.json b/regression/daphnia_magna.json index 76dbda7..b5c19a5 100644 --- a/regression/daphnia_magna.json +++ b/regression/daphnia_magna.json @@ -1,5 +1,5 @@ { "species": "Daphnia magna", "endpoint": "Acute toxicity", "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm", - "unit": "mmol/L" + "unit": "mol/L" } diff --git a/regression/daphnia_magna_log10.csv b/regression/daphnia_magna_log10.csv deleted file mode 100644 index 89d223a..0000000 --- a/regression/daphnia_magna_log10.csv +++ /dev/null @@ -1,547 +0,0 @@ -SMILES,-log10(LC50[mol/L]) -BrC(Br)Br,3.740 -BrC=C(Br)Br,4.330 -Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,7.019 -Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,6.723 -Brc1ccc(cc1)Oc1ccccc1,5.979 -C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,6.064 -C/C=C/c1ccc(cc1)OC,7.337 -C1=CC2C(C1)C1C=CC2C1,4.100 -C1CCC=CC1,3.941 -C1CCCC1,3.809 -C1CCCCC1,4.340 -C1CCCNC1,3.930 -C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,7.371 -C=CC#N,3.780 -C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,4.112 -C=Cc1ccccc1,3.533 -CBr,4.632 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,7.693 -CC(=O)C,0.673 -CC(=O)CC(=O)C,3.323 -CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,2.955 -CC(=O)Nc1ccc(cc1)O,4.216 -CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,2.593 -CC(C1OCC=CCO1)C,2.272 -CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,5.960 -CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,6.537 -CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,7.100 -CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,6.424 -CC(Cc1ccc(cc1)C(C(=O)O)C)C,4.355 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,5.721 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,5.102 -CC(Cl)(Cl)Cl,3.718 -CC(Cl)(Cl)F,3.577 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,6.458 -CC(NC(C)C)C,2.352 -CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,2.958 -CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,5.440 -CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,4.838 -CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,6.858 -CC(c1ccc(cc1)O)(CC(C)(C)C)C,6.360 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.301 -CC(c1ccccc1)C,3.772 -CCc1ccccc1N,4.179 -CC1=CC(=O)CC(C1)(C)C,3.061 -CC1=CC=C(CC1)C(C)C,4.867 -CC1=CCC(CC1)C(=C)C,5.373 -CC1=CCC2CC1C2(C)C,3.522 -CC=O,0.550 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,4.714 -CCC(=O)O,3.170 -CCC(C(CO)C)O,1.220 -CCC(Cl)Cl,3.631 -CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,3.725 -CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,6.000 -CCC(c1ccccc1OC(=O)NC)C,6.320 -CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,2.201 -CCC=O,2.815 -CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,3.819 -CCCC(=O)O,3.160 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,4.720 -CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,4.333 -CCCCC,3.870 -CCCCC(=O)O,3.358 -CCCCC(C(=O)O)CC,3.080 -CCCCC(CO)CC,3.115 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,5.749 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,4.550 -CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,6.383 -CCCCCC,4.340 -CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,4.850 -CCCCCCCCCc1ccc(cc1)O,6.064 -CCCCCCCCc1ccc(cc1)O,6.360 -CCCCCCCCn1sccc1=O,6.074 -CCCCCCCO,3.226 -CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,2.626 -CCCCN(C(=O)SCCC)CC,4.474 -CCCCN=C=S,5.429 -CCCCNC(=O)OCC#CI,6.848 -CCCCNC(=S)N,3.850 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.878 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.190 -CCCCOCCCC,3.700 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,5.291 -CCCCOP(=O)(Oc1ccccc1)OCCCC,6.042 -CCCCc1ccccc1,5.548 -CCCN(C(=O)SCC)CCC,4.608 -CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,6.188 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,6.240 -CCCO,0.935 -CCCOC(=O)NCCCN(C)C,3.250 -CCCS,6.102 -CCCSP(=O)(SCCC)OCC,6.579 -CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,7.044 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,9.140 -CCN=C=S,5.308 -CCNC(=S)NCC,2.838 -CCNC(=S)Nc1ccccc1,3.351 -CCNc1nc(NCC)nc(n1)Cl,3.331 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,6.447 -CCO,0.590 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,5.030 -CCOC(=O)CC,2.827 -CCOC(=O)CC(=O)OCC,2.899 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,8.349 -CCOC(=O)c1ccccc1C(=O)OCC,3.603 -CCOC(=O)c1ocnc1C,2.668 -CCOCC,1.730 -CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,9.141 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.442 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,8.564 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,8.150 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,8.849 -CCOP(=S)(SCSC(C)(C)C)OCC,8.207 -CCOc1cc(ccc1C(=O)OC)NC(=O)C,3.072 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,5.036 -CCP(=S)(Sc1ccccc1)OCC,7.483 -CCS,5.562 -CCSC(=O)N1CCCCCC1,4.437 -CCSCSP(=S)(OCC)OCC,7.128 -CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,3.277 -CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,3.795 -CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,4.602 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,4.307 -CCc1ccc(cc1)N,6.130 -CCc1ccc(nc1)C,3.481 -CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,4.632 -CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,3.432 -CN(C(=O)N(C)C)C,1.601 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,7.037 -CN(C(=S)N(C)C)C,2.232 -CN(C(=S)N)C,3.392 -CN(C(=S)SC(=S)N(C)C)C,4.858 -CN(C(=S)SSC(=S)N(C)C)C,6.059 -CN(C(CSC(=O)N)CSC(=O)N)C,7.378 -CN(P(=O)(N(C)C)N(C)C)C,1.430 -CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,3.573 -CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,6.430 -CN(c1ccccc1)C,4.385 -CN(c1ccccc1)C(=S)N,3.298 -CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,2.685 -CN1CCCC1c1cccnc1,4.733 -CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,3.674 -CN1CN(C)CSC1=S,5.470 -CNC(=O)/C=C(/OP(=O)(OC)OC)\C,5.760 -CNC(=O)CSP(=S)(OC)OC,5.130 -CNC(=O)O/N=C(/C(=O)N(C)C)\SC,5.120 -CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,5.900 -CNC(=O)O/N=C/C(SC)(C)C,5.551 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,6.520 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,6.883 -CNC(=O)Oc1cccc2c1cccc2,5.942 -CNC(=S)N,3.979 -CNC(=S)N(C)C,2.188 -CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,3.008 -CNc1ccccc1,5.790 -CO,0.989 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,5.742 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,6.756 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.330 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,4.652 -COC(=O)c1ccccc1C(=O)OC,3.770 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,5.475 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,3.536 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,4.339 -COCC(O)C,0.590 -COCC(OC(=O)C)C,2.511 -COCC(OCC(O)C)C,1.888 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,7.699 -COP(=O)(NC(=O)C)SC,4.107 -COP(=O)(SC)N,6.618 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,7.671 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,7.341 -COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,7.858 -COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,7.012 -COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.176 -COc1c(O)cc(c(c1Cl)Cl)Cl,5.527 -COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],5.636 -COc1cc(Cl)c(c(c1O)Cl)Cl,5.372 -COc1ccc(cc1)N,5.571 -COc1ccc(cc1Cl)NC(=O)N(C)C,3.155 -COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,3.594 -COc1cccc(c1)N,5.642 -COc1cccc(c1)O,3.480 -COc1ccccc1,3.432 -COc1ccccc1N,4.011 -COc1ccccc1O,3.680 -COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,5.132 -CSc1ccc(cc1C)OP(=S)(OC)OC,6.790 -CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,4.485 -CSc1nc(nc(n1)N)NC(C)(C)C,4.288 -Cc1cc(C)c(cc1C)C,5.450 -Cc1ccc(c(c1)C)C,4.530 -Cc1ccc(c(c1)C)O,4.765 -Cc1ccc(cc1)C,3.524 -Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,4.140 -Cc1ccc(cc1)C(C)C,4.317 -Cc1ccc(cc1)Cl,4.933 -Cc1ccc(cc1)O,3.710 -Cc1ccc2c(c1)ccc(n2)C,3.618 -Cc1ccc2c(c1)cccc2,4.980 -Cc1ccc2c(c1)ccs2,4.025 -Cc1cccc(c1)C,3.653 -Cc1cccc(c1)N,5.168 -Cc1cccc(c1)O,3.760 -Cc1cccc(c1)[N+](=O)[O-],4.040 -Cc1cccc2c1cccc2,5.001 -Cc1ccccc1C,3.791 -Cc1ccccc1O,3.863 -CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,2.359 -Cc1csc2c1cccc2,4.756 -ClC(=C(Cl)Cl)Cl,4.002 -ClC(=C)Cl,3.280 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,8.067 -ClC(=O)C(C)(C)C,2.576 -ClC(C(Cl)(Cl)Cl)(Cl)Cl,4.927 -ClC(C(Cl)(Cl)Cl)Cl,4.186 -ClC(C(Cl)Cl)Cl,3.460 -ClC(C(F)(F)F)Cl,3.954 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,8.271 -ClC(Cl)(Cl)Cl,3.643 -ClC(Cl)Cl,3.254 -ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,6.720 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,6.508 -ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,5.300 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.210 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.777 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.623 -ClC=C(Cl)Cl,3.485 -ClC=CCl,2.642 -ClCC(CCl)Cl,3.655 -ClCC(Cl)(Cl)Cl,3.842 -ClCC(Cl)C,3.339 -ClCC1CO1,3.587 -ClCC=CCl,4.322 -ClCCCl,2.490 -ClCCOCOCCCl,2.937 -ClCCP(=O)(O)O,3.044 -Clc1c(Cl)ccc(c1Cl)Cl,5.600 -Clc1c(Cl)cccc1Cl,4.750 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,5.560 -Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,7.610 -Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,8.780 -Clc1cc(C)c(c(c1)Cl)O,5.632 -Clc1cc(Cl)c(c(c1)Cl)Cl,4.874 -Clc1cc(Cl)c(c(c1)Cl)O,4.495 -Clc1cc(Cl)c(c(c1Cl)Cl)Cl,4.674 -Clc1cc(Cl)c(cc1N)Cl,4.761 -Clc1cc(Cl)c(cc1O)Cl,4.864 -Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,8.440 -Clc1cc(Cl)c(cc1c1ccccc1)Cl,5.640 -Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,5.878 -Clc1cc(cc(c1)Cl)[N+](=O)[O-],4.434 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,4.257 -Clc1ccc(c(c1)C)O,5.691 -Clc1ccc(c(c1)Cl)C,5.420 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,4.713 -Clc1ccc(c(c1)Cl)Cl,4.830 -Clc1ccc(c(c1)Cl)N,5.430 -Clc1ccc(c(c1)Cl)O,4.797 -Clc1ccc(c(c1)Cl)[N+](=O)[O-],4.660 -Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,6.989 -Clc1ccc(c(c1)N)Cl,4.742 -Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,6.109 -Clc1ccc(c(c1)[N+](=O)[O-])C,4.268 -Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,6.650 -Clc1ccc(cc1)Cl,4.138 -Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,4.992 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,4.711 -Clc1ccc(cc1)[N+](=O)[O-],4.310 -Clc1ccc(cc1)c1ccc(cc1Cl)Cl,6.209 -Clc1ccc(cc1)c1ccccc1,5.626 -Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,8.160 -Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,6.990 -Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,6.212 -Clc1ccc2c(c1)cccc2,5.500 -Clc1cccc(c1)Cl,4.304 -Clc1cccc(c1)[N+](=O)[O-],3.840 -Clc1cccc(c1)c1ccccc1,5.641 -Clc1cccc2c1cccc2,5.009 -Clc1ccccc1,3.918 -Clc1ccccc1Cl,4.787 -CN1C2=C(C(=O)N(C1=O)C)NC=N2,2.572 -CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,4.900 -CN1C=NC2=C1C(=O)N(C(=O)N2C)C,3.028 -FCC(F)(F)F,2.018 -C1=C(C(=O)NC(=O)N1)F,3.716 -OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,3.742 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,4.579 -Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,5.754 -CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,4.835 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.582 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,8.678 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,9.945 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.063 -N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,2.533 -N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,6.475 -N#CSCSC#N,6.251 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.133 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,10.047 -N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,4.920 -N#Cc1ncccn1,3.340 -NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,2.928 -NC(=O)C=C,2.649 -NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,4.270 -NC(=O)N1c2ccccc2C=Cc2c1cccc2,4.234 -NC(=O)c1c(Cl)cccc1Cl,2.348 -NC(=S)N,3.884 -NC(=S)Nc1ccccc1,3.476 -NCC=C,3.133 -NCCN,3.358 -NNC(=O)c1ccncc1,3.775 -Nc1cc(Cl)cc(c1)Cl,5.160 -Nc1ccc(c(c1Cl)Cl)Cl,5.430 -Nc1ccc(cc1)Cl,6.409 -Nc1cccc(c1)N,4.263 -Nc1ccccc1,5.371 -C1CC(OC1CO)N2C=CC(=NC2=O)N,2.072 -Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,4.404 -O1CC1,2.332 -O1CC1c1ccccc1,4.018 -O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],5.301 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,8.112 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,7.802 -O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,7.478 -O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,6.394 -O=C1C=C(C)C(=O)C(=C1C)C,5.001 -O=C1C=C(C)C(=O)c2c1cccc2,5.545 -O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,4.249 -O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,5.170 -O=C1CNC(=S)N1,3.769 -O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],3.508 -O=C1NCCN1,1.188 -O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,3.884 -O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,4.566 -O=CCCCC=O,3.788 -O=CN(C)C,0.704 -O=Cc1ccc(c(c1O)O)O,3.669 -O=Cc1ccccc1,3.976 -O=N(=O)c1ccccc1O,4.024 -O=NN(c1ccccc1)c1ccccc1,4.403 -O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,5.512 -O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,4.225 -O=S1(=O)C=Cc2c1cccc2,4.072 -O=S1(=O)c2ccccc2c2c1cccc2,4.570 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.075 -O=C1NC(=S)NC=C1,4.221 -O=C1Oc2ccccc2C=C1,4.032 -CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,3.220 -O=S1c2ccccc2-c2ccccc12,4.001 -OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,4.501 -OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,3.599 -OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,4.560 -OC(=O)CN(CC(=O)O)CC(=O)O,2.736 -OC(=O)COc1ccc(cc1C)Cl,3.047 -OC(=O)COc1ccc(cc1Cl)Cl,3.783 -OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,4.187 -OC(=O)c1ccccc1O,3.068 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.644 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,4.010 -OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,3.917 -OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,3.902 -OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,3.277 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,4.305 -OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,3.961 -OCC(C)C,1.820 -OCC(Cl)(Cl)Cl,3.002 -OCCNCCO,2.957 -OCCO,0.122 -OCCOCC,1.070 -OCCOCCOCC,1.530 -OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,3.077 -OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,3.025 -OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,3.088 -OC1CC(=CC(C1O)O)C(=O)O,3.177 -OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,5.291 -Oc1ccc(c(c1)C)Cl,4.852 -Oc1ccc(cc1)Br,4.464 -Oc1ccc(cc1)Cl,4.426 -Oc1ccc(cc1)[N+](=O)[O-],4.016 -Oc1ccc(cc1)c1ccccc1,4.668 -Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,4.962 -Oc1ccc2c(c1)cccc2,4.610 -Oc1ccccc1,3.850 -Oc1ccccc1Cl,4.238 -Oc1ccccc1c1ccccc1,5.380 -S=C1NCCN1,3.589 -S=C=NC(=O)c1ccccc1,4.932 -S=C=NCCc1ccccc1,6.099 -S=C=NCc1ccccc1,6.540 -S=C=Nc1ccc(cc1)N=C=S,6.399 -S=C=Nc1ccccc1,6.131 -S=C=S,4.560 -S=P(N1CC1)(N1CC1)N1CC1,2.540 -SC1=Nc2ccccc2S1,4.494 -SCC(C(CS)O)O,3.758 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,4.168 -[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],3.850 -[O-][N+](=O)OCCOCCO[N+](=O)[O-],3.339 -[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],5.441 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,3.138 -[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,4.790 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,4.390 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,3.430 -[O-][N+](=O)c1ccc(c(c1)C)C,3.978 -[O-][N+](=O)c1ccc(c(c1)Cl)N,4.489 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,3.718 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,5.402 -[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,4.606 -[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],3.591 -[O-][N+](=O)c1cccc(c1C)C,4.558 -[O-][N+](=O)c1cccc(c1C)Cl,4.611 -[O-][N+](=O)c1cccc(c1Cl)Cl,4.620 -[O-][N+](=O)c1ccccc1,3.615 -[O-][N+](=O)c1ccccc1C,4.140 -c1cc2cccc3c2c(c1)CC3,3.575 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,5.010 -c1ccc(cc1)Oc1ccccc1,5.433 -c1ccc(cc1)c1ccccc1,4.909 -c1ccc2c(c1)[nH]c1c2cccc1,4.700 -c1ccc2c(c1)[nH]cc2,5.069 -c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,6.004 -c1ccc2c(c1)c1cccc3c1c2ccc3,6.281 -c1ccc2c(c1)c1ccccc1cc2,5.406 -c1ccc2c(c1)cc1c(c2)cccc1,6.700 -c1ccc2c(c1)ccc1c2c2ccccc2o1,4.737 -c1ccc2c(c1)ccc1c2c2ccccc2s1,6.027 -c1ccc2c(c1)cccc2,4.147 -c1ccc2c(c1)cncc2,3.711 -c1ccc2c(c1)nc1c(c2)cccc1,4.851 -c1ccc2c(c1)nccc2,3.530 -c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,3.619 -c1ccc2c(c1)sc1c2cccc1,5.597 -c1ccc2c(c1)scc2,3.357 -c1cccnc1,1.815 -c1cccs1,2.421 -c1coc(c1)CNc1ncnc2c1[nH]cn2,5.054 -BrC1CCCCC1,3.890 -C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,4.779 -C=C1C2CCC(C1(C)C)C2,3.792 -C=CC=O,5.993 -CC#N,1.057 -CC(=O)OC(C1CCC(=CC1)C)(C)C,4.886 -CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,5.541 -CC(=S)N,3.638 -CC(CC(O)(C)C)O,1.220 -CC(COc1ccccc1)O,2.614 -CC(OC(=O)Nc1cccc(c1)Cl)C,4.762 -CC(OP(=O)(OC(C)C)C)C,2.829 -CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,5.370 -CC1CCCCC1,4.819 -CCCCCC=O,4.039 -CCCCCCCC,5.470 -CCCCCCCCCC,5.299 -CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,6.194 -CCCCNC(=S)NCCCC,3.520 -CCCCOP(=O)(OCCCC)OCCCC,4.862 -CCCCSP(=O)(SCCCC)SCCCC,7.676 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,4.943 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,7.012 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,5.548 -CCN(C(=O)c1cccc(c1)C)CC,3.078 -CCN(C(=S)SSC(=S)N(CC)CC)CC,5.976 -CCNC(=S)N,3.936 -CCNCC,3.118 -CCNc1ccccc1,5.460 -CCNc1nc(NC(C)C)nc(n1)Cl,3.601 -CCNc1nc(NCC)nc(n1)SC,3.630 -CCOC(=O)C,2.090 -CCOP(=O)(N1CCSC1=O)SC(CC)C,5.762 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,6.560 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,8.113 -CCOP(=S)(OP(=S)(OCC)OCC)OCC,9.150 -CCc1ccccc1,4.502 -CN(C(=N)N=C(N)N)C,1.983 -CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,5.551 -CN=C=S,5.418 -CNC,2.958 -CNC(=O)ON=C(SC)C,6.964 -CNC(=O)Oc1ccccc1OC(C)C,4.910 -CNC(=S)NC,3.825 -CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,5.783 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,6.389 -COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,4.071 -COC(=O)Nc1nc2c([nH]1)cccc2,6.119 -COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,2.506 -COP(=O)(OC=C(Cl)Cl)OC,9.099 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,5.600 -COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,8.028 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,7.087 -COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,3.794 -CS(=O)C,0.495 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,4.823 -Cc1c2ccccc2cc2c1cccc2,6.190 -Cc1cc(C)cc(c1)C,4.300 -Cc1ccc(cc1)[N+](=O)[O-],4.010 -Cc1cccc(c1O)C,4.038 -Cc1ccccc1,3.002 -Cc1ccccc1N,5.312 -ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,5.513 -ClCC(Cl)Cl,3.492 -ClCCCCl,2.608 -ClCCOCCCl,2.778 -ClCCl,2.659 -ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,5.389 -Clc1c(N)cc(c(c1Cl)Cl)Cl,5.559 -Clc1c(O)cc(c(c1Cl)Cl)Cl,5.760 -Clc1cc(Cl)c(c(c1Cl)O)Cl,5.610 -Clc1cc(Cl)c(cc1C)Cl,5.550 -Clc1ccc(c(c1)[N+](=O)[O-])Cl,4.251 -Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,7.509 -Clc1ccc(c(c1)c1ccccc1Cl)Cl,6.670 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,5.020 -Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,4.821 -Clc1ccccc1c1ccccc1,5.422 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,6.210 -NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],3.839 -Nc1ccc(c(c1)Cl)Cl,5.437 -Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.381 -Nc1cccc(c1)Cl,6.108 -Nc1ccccc1Cl,5.190 -NC1=NC(=S)c2nc[nH]c2N1,4.006 -O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,4.535 -O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,8.164 -O=C1CCCN1C,4.906 -O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,4.022 -O=C1NCC(O1)COc1cc(C)cc(c1)C,3.470 -O=Cc1ccccc1O,4.462 -OC(=O)/C=C\C(=O)O,2.764 -OC(=O)C(Oc1ccc(cc1)Cl)(C)C,3.474 -OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,3.103 -OC(=O)CNCP(=O)(O)O,3.908 -OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,4.121 -OCCCl,2.579 -OCCN(C)C,2.959 -OCCOCCOCCO,0.460 -Oc1c(Cl)cc(c(c1Cl)Cl)Cl,6.110 -Oc1cc(Cl)c(c(c1)Cl)Cl,5.461 -S=C(Nc1ccccc1)Nc1ccccc1,3.531 -S=C1SSC2=NCCN12,5.922 -[O-][N+](=O)c1ccccc1Cl,3.640 -c1cc2ccc3c4c2c(c1)ccc4ccc3,6.173 -c1ccc(cc1)NNc1ccccc1,4.651 -c1ccc2c(c1)Oc1c(C2)cccc1,3.953 -c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,6.219 -c1ccc2c(c1)oc1c2cccc1,4.995 -c1ccccc1,2.480 diff --git a/regression/daphnia_magna_log10.json b/regression/daphnia_magna_log10.json deleted file mode 100644 index b5c19a5..0000000 --- a/regression/daphnia_magna_log10.json +++ /dev/null @@ -1,5 +0,0 @@ -{ "species": "Daphnia magna", - "endpoint": "Acute toxicity", - "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm", - "unit": "mol/L" -} -- cgit v1.2.3