diff options
Diffstat (limited to 'regression/swissMultigen_LOAEL_mmol.csv')
| -rw-r--r-- | regression/swissMultigen_LOAEL_mmol.csv | 399 |
1 files changed, 0 insertions, 399 deletions
diff --git a/regression/swissMultigen_LOAEL_mmol.csv b/regression/swissMultigen_LOAEL_mmol.csv deleted file mode 100644 index 204b1ae..0000000 --- a/regression/swissMultigen_LOAEL_mmol.csv +++ /dev/null @@ -1,399 +0,0 @@ -SMILES,LOAEL parental as dose (mmol/kg bw per day) -O=P(OCC)(SC(C)CC)SC(C)CC,0.0009689629134850461 -CCSCSP(OCC)(OCC)=S,0.0013057967064131171 -O=P(OC)(OC)SCCSCC,0.001519854088965729 -CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.00023092992857514307 -[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.0016556255143997062 -O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,0.001390550132780851 -O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.0022306662357614343 -CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.0017166756013909466 -CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0015208291852717307 -CCS(CCSP(OC)(OC)=O)(=O)=O,0.002096963162461832 -ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.0013517161857550342 -CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0018249950948448638 -O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.002109722397759175 -CC(SC)(C)/C=N/OC(NC)=O,0.004204700434129684 -O=P(SC)(OC)N,0.006377136012255878 -O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.0024105132453103384 -S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816 -S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816 -S=P(OC)(OC)SCC(NC)=O,0.004361908603707692 -CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.002764719470135984 -CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.002764719470135984 -S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.004167743513253389 -S=P(OC)(OC)SCC(NC)=O,0.0052342905324412594 -S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.003251177381376892 -CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.004291689003477366 -S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,0.004727024721772052 -O=P(SC)(OC)N,0.011337131157722733 -CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.001785289098731171 -OC(C2(CC2)C(NC1=C(Cl)C=C(Cl)C=C1)=O)=O,0.00729660548049497 -S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.006879869612263268 -O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.005452237423433889 -OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl,0.005938151689011985 -FC(F)(F)C(C(F)(F)F)OC(/C=C\C1C(C)(C)C1C(OC(C#N)C2=CC=C(OC3=CC=CC=C3)C=C2)=O)=O,0.004617324801058867 -OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.007548400798826121 -S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.009498211030948741 -CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,0.006899897365406669 -ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.005787516458140929 -S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1,0.009739063960845933 -S=C(SSC(N(C)C)=S)N(C)C,0.012061578663315224 -CN(CN1C)CSC1=S,0.018178871761826712 -O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.013559174951322563 -S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,0.009825320217011194 -CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.007815119693247174 -O=C(OC(C#N)C3=CC(OC4=CC=CC=C4)=C(F)C=C3)C(C(C)2C)C2/C=C(Cl)/C1=CC=C(Cl)C=C1,0.007053518266854452 -FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,0.009673634159087943 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.01697794093351608 -ClC1=CC=C(C2=NN(C(N(C(OC)=O)C4=CC=C(OC(F)(F)F)C=C4)=O)COC(C(OC)=O)2C3)C3=C1,0.007578133062127108 -CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O,0.011007509653310777 -O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.013980599681046597 -COC(/C(C)=C/OP(OC)(OC)=S)=O,0.01706812239422872 -S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.013235806265053022 -CNC(ON=C(SC)C(N(C)C)=O)=O,0.019246430996349703 -CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.012603098294944081 -BrC1=CC=C(NC(N(C)OC)=O)C=C1,0.017483608673044146 -N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.011193138637328053 -CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N,0.012008973600893544 -CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.011692271581094328 -CNC(ON=C(SC)C(N(C)C)=O)=O,0.022347753176858155 -CC1=C(C3=CC=CC=C3)C=CC=C1COC(C2C(C(C)2C)/C=C(C(F)(F)F)\Cl)=O,0.011824026606519262 -ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.010750568576070851 -C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.026845210943224743 -O=C(SCC1=CC=CC=C1)N(CCC)CCC,0.019889601573092455 -FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,0.009942083585124885 -O=P(OC)(OC)SCCSC(C)C(NC)=O,0.01740119548997207 -O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2,0.012642259606732209 -CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,0.014605436520897422 -N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.013336505924534642 -COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.019310656821122592 -NC1=NNC=N1,0.07017129997882289 -O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.027118349902645125 -O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.015577821917247702 -O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.01474472675735886 -O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648 -S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1,0.0210615890407846 -OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.019625842076947914 -C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.03489877422619216 -CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C,0.014893850765134126 -CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,0.01752914119437168 -O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.018076836737444906 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.030908557964397912 -O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.025445752543294026 -ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.03177922282621789 -FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.020367129884095975 -CP(CCC(N)C(O)=O)(O)=O,0.04140744684774493 -[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.0428795337798853 -CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,0.026360696307248677 -O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,0.018980334665056883 -CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1,0.02844648794436107 -O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.0333207685564956 -CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,0.02627926671969166 -CC(C(C(C)3C)C(OC(C1=CC=CC(OC2=CC=CC=C2)=C1)C#N)=O)3C,0.025756753449373043 -IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.024180453891299993 -IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.024180453891299993 -CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,0.030893247120383834 -FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,0.018392854632481036 -CC(C)(C(C(N3C=NC=N3)OC1=CC=C(C2=CC=CC=C2)C=C1)O)C,0.029637048112072614 -BrC1=CC(C#N)=CC(Br)=C1O,0.03611244867608513 -O=C(C(SCCO2)=C2C)NC1=CC=CC=C1,0.042498554624157234 -[S]C(NC(C)CNC(S[Zn])=S)=S,0.03451007870299529 -C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,0.03203132407243692 -O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.026783481212968155 -S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,0.029206122678098644 -S=C1S[Mn+2]SC(NCCN1)=S,0.03844676647145295 -O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.052732781583878535 -O=P(SCCC)(OCC)SCCC,0.04827947149932808 -S=C(S)NC,0.11194259583685486 -CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.038300418910831836 -CCCOC/C(N2C=CN=C2)=N\C1=CC=C(C=C1C(F)(F)F)Cl,0.03470742838172768 -O=C(OC1=CC(C)=C(SC)C(C)=C1)NC,0.05547978250149906 -CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C,0.018037661694108843 -CC1(C)C(C(OCC2=COC(CC3=CC=CC=C3)=C2)=O)C1/C=C(C)\C,0.03841153073968435 -O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,0.03688257993760148 -CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,0.03562927044280732 -OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,0.04480721992342745 -O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.030624845528846277 -BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.03659857367068652 -C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],0.051497069922813506 -FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,0.02925729117411247 -O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,0.0408545490024519 -O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.06906594374567242 -CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC,0.039417184862497616 -NC#N,0.356803214463946 -CC(C1=CC=CC=C1)(C)C[Sn](CC(C)(C2=CC=CC=C2)C)(CC(C)(C3=CC=CC=C3)C)O[Sn](CC(C)(C4=CC=CC=C4)C)(CC(C)(C6=CC=CC=C6)C)CC(C)(C5=CC=CC=C5)C,0.014249578440471417 -O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,0.021981562539443163 -CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.042316779347786715 -ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1,0.05071600518006515 -NC#N,0.36655583202970365 -O=P(SCCC)(OCC)SCCC,0.06478527399040031 -CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,0.05453194177815438 -ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.03977136837635158 -CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC,0.050321145482633126 -CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl,0.03940628948301675 -CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC,0.05208499609576996 -ClC1=CC=C(CN(C)/C(C)=N/C#N)C=N1,0.07679383147710687 -CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl,0.0439440117131131 -CCC(NC1=C([N+]([O-])=O)C=C(C(C)(C)C)C=C1[N+]([O-])=O)C,0.06094789415544909 -CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.03562951292318063 -C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.057071705937654676 -CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O,0.047503917225796576 -O=C(C(CCCC4)=C4C3=O)N3C(C(F)=C2)=CC1=C2OCC(N1CC#C)=O,0.05333983463671705 -C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.06214474767495324 -O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,0.09791674325467602 -ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.09048240877201617 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