diff options
Diffstat (limited to 'regression/fathead_minnow.csv')
| -rw-r--r-- | regression/fathead_minnow.csv | 909 |
1 files changed, 909 insertions, 0 deletions
diff --git a/regression/fathead_minnow.csv b/regression/fathead_minnow.csv new file mode 100644 index 0000000..6c1b422 --- /dev/null +++ b/regression/fathead_minnow.csv @@ -0,0 +1,909 @@ +SMILES,LC50[mol/L] +ClCCOC(=O)NC1CCCCC1,0.00016982436524617443 +Nc1ccc(cc1)N(=O)=O,0.0007673614893618186 +Oc1ccc(cc1)N(=O)=O,0.00029444216337987605 +O=Cc1ccc(cc1)N(C)C,0.0003090295432513592 +O=N(=O)c1ccc(cc1)N(=O)=O,4.073802778041131e-06 +OCCN(CC)CC,0.015170503674593369 +CCc1ccccc1,0.00011297959146727977 +C=Cc1ccccc1,0.0003069021988391158 +ClCc1ccccc1,3.9627803425543934e-05 +NCc1ccccc1,0.0009527961640236521 +N#Cc1ccccc1,0.0006165950018614823 +OCc1ccccc1,0.0042559841313374305 +O=Cc1ccccc1,0.00012050359403717974 +CNc1ccccc1,0.0009332543007969915 +ON=C1CCCCC1,0.0018365383433483456 +N#Cc1ccccn1,0.006966265141107686 +CCc1ccccn1,0.0038636697705406934 +OCC1COC(O1)(C)C,0.12647363474711512 +C1N2CN3CN1CN(C2)C3,0.35481338923357547 +CCOc1ccc(cc1)C=O,0.0001849268618978078 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+O=C(c1ccccc1O)Nc1ccccc1,1.8535316234148105e-05 +Clc1c(Cl)cccc1Cl,1.2882495516931348e-05 +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,3.8370724549227845e-07 +OC1COC(C(C1O)O)O,0.251188643150958 +CCOC(=O)C(C(C(=O)OCC)O)O,0.0031550046233746274 +Brc1cscc1,3.793149849736817e-05 +O=Cc1ccc(cc1Cl)Cl,1.0280162981264725e-05 +Clc1cc(Cl)c(c(c1)Cl)O,3.169567463043493e-05 +NC(=O)c1ccccc1N,0.002904022654464451 +O=N(=O)c1ccccc1C,0.00027039583641088433 +O=N(=O)c1ccccc1Cl,0.0001857804455091699 +O=N(=O)c1ccccc1O,0.0011508003889444357 +CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,5.807644175213124e-07 +c1ccc(cc1)SSc1ccccc1,5.035006087879048e-07 +CCOC(=O)c1cccc(c1)N,0.0003006076302628232 +Clc1ccc(c(c1Cl)N)Cl,1.8620871366628657e-05 +Cc1ccc(c(c1)N(=O)=O)N,0.00016255487557504834 +Cc1ccc(c(c1)O)C(C)C,2.1281390459827135e-05 +O=Cc1ccccc1Cl,1.778279410038923e-05 +O=Cc1ccccc1O,1.883649089489802e-05 +Cc1cccc2c1cccc2,6.324118513762196e-05 +Clc1cccc2c1cccc2,1.415793779957081e-05 +Oc1cccc2c1cccc2,2.8973435877013213e-05 +Oc1ccccc1c1ccccc1,3.11171633710602e-05 +O=Cc1cc(Br)cc(c1O)Br,3.0338911841942717e-06 +OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,2.147830474130533e-05 +c1ccc2c(c1)cccc2,4.7643098680541567e-05 +c1ccc2c(c1)nccc2,0.00035645113342624426 +COc1ccccc1N(=O)=O,0.0012473835142429433 +CCN(C1CCCCC1)CC,0.0001377209468893946 +CCN(c1ccccc1)CC,0.00010990058394325208 +OCCN(c1cccc(c1)C)CC,0.0002951209226666387 +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,7.816278045883293e-06 +c1ccc(cc1)c1ccccc1,1.5523870099580815e-05 +Oc1ccc(cc1)c1ccccc1,3.63078054770101e-05 +OC(C(F)(F)F)C(F)(F)F,0.001452111617587742 +C=CCC(C=C)O,0.00038815036599064824 +OCCC#C,0.0005152286445817567 +CCOC(=O)c1ccccc1,5.662392890382534e-05 +O=C(c1ccccc1)CC(=O)C,6.776415076106757e-06 +CC(=O)c1cccn1C,0.0012735030810166615 +Clc1cc(Cl)c(c(c1Cl)O)Cl,4.487453899331323e-06 +ClCC(=O)c1ccc(cc1)Cl,6.194410750767812e-05 +c1ccc(cc1)c1ccncc1,0.00010375284158180127 +CCOC(=O)c1ccc(cc1)N,0.00021627185237270202 +O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,2.7478941531023973e-05 +ON=Cc1ccccc1O,2.355049283896009e-05 +OC(=O)COc1ccc(cc1Cl)Cl,0.0014487718535447617 +OC(=O)CCCOc1ccc(cc1C)Cl,5.4701596289397216e-05 +OC(=O)CCCOc1ccc(cc1Cl)Cl,7.227698036021702e-05 +CCP(=S)(Sc1ccccc1)OCC,4.425883723626265e-06 +O=S(c1ccccc1)c1ccccc1,0.000431519076827765 +O=Cc1ccc(cc1O)O,9.484184633008979e-05 +c1ccc2c(c1)scn2,0.0004731512589614803 +Cc1ccccc1C,0.0001545254439538414 +Cc1ccccc1O,0.00012676518658578462 +Cc1ccccc1Cl,5.888436553555884e-05 +Clc1ccccc1Cl,6.397348354826482e-05 +Nc1ccccc1Cl,4.4360864393143274e-05 +Cc1ccccc1F,0.00017660378206861639 +Cc1ccccc1N,0.0007585775750291835 +Oc1ccccc1Cl,0.00010115794542598982 +Cc1ccc(c(c1)C)C,6.426877173170194e-05 +Oc1ccc(c(c1)C)C,0.00012022644346174131 +Clc1ccc(c(c1)Cl)C,2.8840315031266056e-05 +Cc1ccc(c(c1)Cl)Cl,1.8071741260109257e-05 +Nc1ccc(c(c1)Cl)Cl,4.6558609352295914e-05 +Nc1ccc(c(c1)N)C,0.011614486138403426 +Clc1ccc(c(c1)N)Cl,1.0256519262514078e-05 +Clc1cc(Cl)c(cc1Cl)Cl,1.5310874616820288e-06 +Clc1cc(Cl)c(cc1O)Cl,6.426877173170194e-06 +c1ccc(cc1)c1ccc(o1)c1ccccc1,2.2698648518838212e-07 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.00020044720273651613 +C=CCOC(=O)C(=C)C,7.85235634610071e-06 +O1CC1c1ccccc1,8.912509381337459e-05 +OCC(CBr)Br,0.0003258367010020087 +CC(C=O)CC,0.00011561122421920993 +ClCC(CCl)Cl,0.0003908408957924021 +CCC(=O)CC,0.01786487574852051 +CC(=NO)CC,0.009682778562612496 +OCCN(C(C)C)C(C)C,0.001383566378971781 +O=N(=O)c1ccc(c(c1)N(=O)=O)N,8.241381150130029e-05 +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,1.1508003889444356e-06 +C=CCc1ccc(c(c1)OC)O,0.00014621771744567183 +O=Cc1ccco1,0.00021877616239495518 +O=Cc1cccs1,0.0003467368504525317 +Nc1cccc(c1)C(F)(F)F,0.000170215850839495 +CC(c1ccc(cc1)O)(C)C,3.443499307633384e-05 +CC(c1ccccc1)C,5.260172663907063e-05 +CC(=O)c1ccccc1,0.0013489628825916532 +ClC(=O)c1ccccc1,0.00024266100950824144 +O=N(=O)c1ccccc1,0.0009506047936562819 +COc1c(N(=O)=O)c(C=O)cc(c1O)Br,0.00026607250597988083 +Nc1cccc(c1)C(=O)C,0.002818382931264455 +Cc1cccc(c1)N(=O)=O,0.00021877616239495518 +O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,4.977370849789361e-06 +O=N(=O)c1ccc(c(c1)C)N,0.0005727960309858292 +O=N(=O)c1ccc(c(c1)N)C,0.00045185594437492215 +O=Cc1cccc(c1)N(=O)=O,3.8370724549227846e-05 +O=N(=O)c1cccc(c1)N(=O)=O,5.767664633922509e-05 +CC1=CC=C(CC1)C(C)C,2.3014418174085088e-05 +Cc1ccc(cc1)N(C)C,0.00038459178204535354 +Cc1ccc(cc1)N(=O)=O,0.00036224299841669874 +CC(COC(=O)C=C)O,2.5703957827688645e-05 +CC(=O)O,0.0021827299118430013 +CCOC(=O)C=CC(=O)OCC,5.223961889991198e-05 +CC1CCC(C(C1)O)C(C)C,0.00012050359403717974 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.00044668359215096305 +CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C,1.7823787674480908e-06 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.2133888504649761e-09 +CC(C(Cl)(Cl)Cl)(O)C,0.0007413102413009177 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,2.0749135174549108e-07 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.689775985701505e-09 +BrC1C(=O)C2(C(C1CC2)(C)C)C,0.00029580124665515463 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,8.072350302488383e-07 +OCCC=CCC,0.003206269324505464 +C[N+](c1ccccc1)(C)C,0.0009616122783836649 +c12c(cc(Cl)cc1)OC(=O)N2CSP(=S)(OCC)OCC,5.780960474057175e-07 +C1(=O)C=CSN1CCCCCCCC,6.561452663029057e-07 +C1(=O)C(Br)=C(C)NC(=O)N1C(C)CC,0.0007046930689671467 +C12C(=O)c3c(C(=O)C=1SC(C#N)=C(C#N)S2)cccc3,5.571857489319304e-07 +C1(=O)N(C2CCCCC2)C(=O)N(C)C(N(C)C)=N1,0.0010864256236170656 +C1(=O)c2c(cccc2)OC(c2ccccc2)=C1,1.5739828644662198e-05 +CN1c2ncn(C)c2C(=O)N(C)C1=O,0.000778036551039804 +c1(C2C(=O)C(c3cc(C(F)(F)F)ccc3)=CN(C)C=2)ccccc1,9.120108393559096e-05 +C1(O)c2c(cccc2)OC(=O)C=1CC1C(=O)Oc2c(C=1O)cccc2,1.520547529732497e-05 +C1(=O)c2c(cccc2)N=NN1CSP(=S)(OC)OC,4.819477976251271e-06 +C1(=O)C(Cl)=C(SCc2ccc(C(C)(C)C)cc2)C=NN1C(C)(C)C,6.295061828571968e-09 |