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path: root/cv/data/csv/MOU.csv
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SMILES,pTD50
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ClC1(Cl)C2(Cl)C(C(C1(Cl)C(=C2Cl)Cl)C(=O)O)C(=O)O,3.44055394390324
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ClC1=CC(=CC=C1OC1=CC(=C(N(=O)=O)C=C1)C(=O)O)C(F)(F)F,3.40907776278343
NC1=C(OC)C=CC(C)=C1,3.40248811963842
OC(C1=CC=C2C(=C1)OCO2)C=C,3.39839017282028
ClC1=CC(=C(OC2=CC=C(N(=O)=O)C=C2)C=C1)Cl,3.39276467987626
ClCC(Cl)Cl,3.38480388337012
O=C1NC2=C(N(N=C2C)CC)C(=NC1)C1=CC=CC=C1,3.37173832054132
O=N(=O)C1=C(C)C(=C(C(C)(C)C)C(=C1C)N(=O)=O)N(=O)=O,3.36933874252641
O=C(OC)C(C1NCCCC1)C1=CC=CC=C1,3.36792628011398
S=C1NC(=O)C=CN1,3.36736744331748
OC(=O)C(N)CCSCC,3.35912571385084
O=C(OCC=C)CC(C)C,3.35492651436341
ClCC=O,3.33734762771756
OCC1OC1,3.32936293953916
NC1=CC=CC2=C1C=CC=C2,3.32788306624433
ClCCOS(=O)OC(C)COC1=CC=C(C(C)(C)C)C=C1,3.32620540777912
NNCC=C,3.32396396907111
FC1=C(N)C(=C(F)C(F)=C1N)F,3.31951039240309
ClCC1=CC=CC=C1,3.31350095458646
NC1=NC(=NO1)C=CC1=CC=C(O1)N(=O)=O,3.29744354333115
ClC1=CC=C(C2=CC=C(COC(C)(C)C(=O)O)C=C2)C=C1,3.29644835921614
ClC(Cl)C(Cl)(Cl)SN1C(=O)C2C(C1=O)CC=CC2,3.29248107738588
BrCC(CBr)(CO)CO,3.28148075862389
NC(=O)C(=CC1=CC=C(O1)N(=O)=O)C1=CC=CO1,3.27751595812068
IC(C)C1OCC(CO)O1,3.27183184548751
O=C(NC(C)(C)C#C)C1=CC(=CC(Cl)=C1)Cl,3.26232783567371
OC1=C(OC)C=C(CNC(=O)CCCCC=CC(C)C)C=C1,3.26216948365418
ClC(Cl)(Cl)C(O)O,3.21897553097254
O=CNN,3.21745024639835
NNCCC,3.21195319253624
O=P(OC(=CCl)C1=C(Cl)C=C(Cl)C(=C1)Cl)(OC)OC,3.20549948395771
NNC1=CC=CC=C1,3.18090165460807
ClC(Br)Br,3.17563130914399
OCCN(CCO)CCO,3.17373447409142
NNCC1=CC=CC=C1,3.15600772199689
ClC1=CC=C(N)C=C1,3.15392994585935
O=C1OC2=C(C=C1)C=CC=C2,3.15193990200917
FC(=C(F)F)F,3.14333624890408
NC1=C(C)C=CC2=C1C(=O)C1=C(C2=O)C=CC=C1,3.1346631965919
CCCC1=CC=C2C(=C1)OCO2,3.11846604916836
CC(OCCN(C)C)(C1=NC=CC=C1)C1=CC=CC=C1,3.11181125114687
CN(C)C1=CC=C(CC2=CC=C(N(C)C)C=C2)C=C1,3.08949571526095
O=C1C2=C(C(=O)C3=C1C=CC=C3O)C(O)=CC=C2,3.07739665298382
CCCC1=C(COCCOCCOCCCC)C=C2C(=C1)OCO2,3.06558677255154
OC(=O)C(Cl)Cl,3.03484575673891
ClC(Cl)Cl,3.03159659047834
CC1=C(N(=O)=O)C=CC=C1,3.02994150811046
OS(=O)(=O)C1=CC(=C2C(=C1)C=C(C(=NNC1=C(O)C=C(C=C1)C1=CC(=C(NN=C3C(=O)C4=C(N)C=C(S(=O)(=O)O)C=C4C=C3S(=O)(=O)O)C=C1)O)C2=O)S(=O)(=O)O)N,3.00993348882841
C=CC1CCC=CC1,3.0088447249251
O1C(C2=CC=CC=C2)C1,3.0078363458963
FC(F)(F)C1=CC(=C(N(CCC)CCC)C(=C1)N(=O)=O)N(=O)=O,3.00689267169164
NC(C(=O)O)CCC(=O)NNC1=CC=C(C(=O)O)C=C1,3.00663546058671
C1=CC=CC=C1,3.00341516564675
ClC1=C(N(=O)=O)C=CC=C1,3.00153033245725
NC1=C2C(=CC=C1)C(N)=CC=C2,2.98969119009651
ClCC=CCl,2.97332083918585
ClCC(Cl)(Cl)Cl,2.96484504151802
O=C(N)NNC1=CC=CC=C1,2.96197017715741
ClCC(C)OC(C)CCl,2.95212601733302
OC1=C(N)C=C(N)C=C1,2.93857780263426
COC1=C(N(=O)=O)C=CC=C1,2.93465559497024
NC1=C2C(=C(Br)C=C1Br)C(=O)C1=C(C2=O)C=CC=C1,2.90242813984319
C1=CC=CC2=C1C=CC=C2,2.89560047412138
OC1CC(=O)OC(CCC2C3C(OC(=O)C(C)CC)CC(C)C=C3C=CC2C)C1,2.89515391902056
OCC1=CC=C(NNC(=O)C)C=C1,2.87374714323661
NC1=C(N)C=CC(=C1)C1=CC(N)=C(N)C=C1,2.87156178779766
ClC1=CC=C(C)C(N)=C1,2.86102220113548
ClCCCl,2.85557428060984
ClC(Cl)(Cl)C(Cl)(Cl)Cl,2.84535054022718
O1CC1,2.83983171904083
ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1,2.80268812698361
C=CCOCC1OC1,2.79737561195906
OC1=C(N)C=CC(=C1)C1=CC(O)=C(N)C=C1,2.78715309282145
O=C1C(=CC2=C(C1=NNC1=C(C)C=C(C)C=C1)C=C(S(=O)(=O)O)C=C2)S(=O)(=O)O,2.78503232155314
O=C(NN)C1=CN=CC=C1,2.7792273980468
O=NC1=CC=C(NC2=CC=CC=C2)C=C1,2.76567008843675
O=C(OCC(CCCC)CC)C1=C(C(=O)OCC(CCCC)CC)C=CC=C1,2.74658538531947
ClCC1=CN=CC=C1,2.74591749883538
NC1=C(C)C=CC(=C1)N(=O)=O,2.73979418569374
CC(=O)NNC(=O)C1=CC=NC=C1,2.73476613949762
O=C(N)CCCCN1N=C(NC(=NCC(F)(F)F)N)C=C1,2.73408125059275
OC(=O)C1=CC=C(S(=O)(=O)N(CCC)CCC)C=C1,2.72299979308245
CC1=NC=C(N1CCOP(=O)(O)O)N(=O)=O,2.69575499719843
C=CC1=CC=CC=C1,2.69543622662884
OS(=O)(=O)CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,2.69391933998036
OC1=CC=C(O)C=C1,2.68964661103221
O=CC1=CC=CO1,2.68818511958987
ClC1=CC=C(Cl)C=C1,2.6581189485353
ClC1=C(S(=O)(=O)N)C=C(C(=O)O)C(=C1)NCC1=CC=CO1,2.65498207514526
OC1=C(O)C=CC=C1,2.65443930280485
O=N(=O)C1=CC=C2N=CNC2=C1,2.64200048033514
O1CCOCC1,2.63537102890703
O=P(OC)(OC)OC,2.6213155140584
S=C1NC(=CC(=O)N1)CCC,2.61932095497216
O=N(=O)C1=CC=CC=C1,2.61899950362926
CC(Cl)CCl,2.61211209226382
ClC=C(Cl)Cl,2.58325992905273
OCC1=CC=CO1,2.57171303753719
O=C(N)NN,2.52716161067016
ClC1=CC=C(N(=O)=O)C=C1,2.52256884412868
O=NOCC(C)C,2.52198036820133
O=C(N)C1=C(OCC)C=CC=C1,2.50786428481124
OC(=O)C1=CC(=NNC2=CC=C(S(=O)(=O)NC3=NC=CC=C3)C=C2)C=CC1=O,2.50340244908078
O=C(OCC)C=C,2.4899576118414
O=C1N2N(C(=O)C3=C(C2)C=CC=C3)CC2=C1C=CC=C2,2.48504605436068
O=P(OCCCl)(OCCCl)OCCCl,2.46926560232152
CCNC(=O)NC1=NC=C(S1)N(=O)=O,2.4552244479397
OC(=O)C(Cl)(Cl)Cl,2.44680252505373
O=C1OC(C2=C1C=CC=C2)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,2.43468188450778
OC(=O)C1=CC=C(NN)C=C1,2.43331109350203
OS(=O)(=O)NC1CCCCC1,2.4293052245432
O=C(C)NC1=CC=C(NN=C2C(=O)C=CC(=C2)C)C=C1,2.42163392389298
NC1=CC(=C(N)C=C1)N(=O)=O,2.39691686848615
CC(=C)C=C,2.39550507726487
O=P(OCCCC)(OCCCC)OCCCC,2.37617613809879
NC1=CC(=C(N)C(Cl)=C1)Cl,2.34333304133432
O=C1C(=COC(=C1)CO)O,2.3343969122031
O=C1OC2=C(CC1)C=CC=C2,2.31158856826939
BrCC,2.30893363973199
NC1=C(C)C=CC(=C1)C,2.28685553978499
ClC(Cl)(Cl)SN1C(=O)C2=C(C1=O)C=CC=C2,2.28177750662495
NC1=CC=C2C(=C1)C(=O)C1=C(C2=O)C=CC=C1,2.27319937221265
OC1=C(Cl)C=C(Cl)C=C1Cl,2.26606346245148
NC1=CC=C(S(=O)(=O)NC2=NC(=CC(=N2)C)C)C=C1,2.26558510076895
O=C1NC(=O)N(N=CC2=CC=C(O2)N(=O)=O)C1,2.23073568001612
O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,2.22988283214426
ON=C(C)CC,2.21257860372047
ClC1=CC(=C(O)C=C1)CC1=CC=CC=C1,2.20947231774172
COC1=C(N)C=C(N)C=C1,2.18327675889471
NC1=C(C2=CC=CC=C2)C=CC=C1,2.17924008411906
NC1=C(N)C=CC=C1,2.16770384537574
ClC(Cl)(Cl)SN1C(=O)C2C(C1=O)CC=CC2,2.15369120624037
O=CNNC=O,2.12002904682204
CN(=O)=O,2.1144421091265
NC1=C(OC)C=CC=C1,2.10546610604208
ClC1=C(N)C=C(N)C=C1,2.06417177437638
ClC1=CC=C(N)C(=C1)N,2.02697208745097
CC1=NC=CN1,2.02115713967138
O=C(C)NC1=CC=C(OCC)C(=C1)N(=O)=O,1.99463570723065
O=C(OCC=CC1=CC=CC=C1)C1=C(N)C=CC=C1,1.99200828267475
O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,1.98003443001806
OC1=CC=C(NC(=O)C)C=C1,1.9699293386411
ClCC(=C)C,1.95689368245942
O=C(C)NC1=CC=C(OCC)C=C1,1.9229625218783
OCC(CCCC)CC,1.88939475563995
ClCCl,1.88767856365338
NC1=CC(C)=CC=C1,1.8716422478502
OC(=O)CN(CC(=O)O)CC(=O)O,1.85646721847991
O=CC1=CC=CC=C1,1.85261874854944
OC(C)COC(C)(C)C,1.8493921481996
CCC1=CC=CC=C1,1.8218613814325
CC1OC1,1.80402533864703
O=C(N)CCCCC,1.77131833050016
O1CCCC1,1.74402636547642
NC1=C(OC)C=CC(=C1)N(=O)=O,1.65515419004669
O=C1NC(=O)NC=C1,1.61022177670668
OC(=O)C1=C(Cl)C(N)=CC(=C1)Cl,1.59541928792862
O=C(O)C=CC1=CC=C(O)C(=C1)O,1.56545602552617
ClCC,1.55197404864673
OC1=CC=C2C(=C1)OCO2,1.4880124296976
O=C1C2=CC=C3C4=C(C(=O)C5=CC=C(C2=C35)C2=C1C=CC=C2)C=CC=C4,1.48417036123243
OC1=CC=C(OC)C=C1,1.35117681404415
O=C(C)OC=C,1.3416628068415
COC(C)(C)C,1.12897204983565
CC1=CC(=C(NN=C2C(=O)C=CC3=C2C=CC=C3)C=C1)N(=O)=O,0.93733929490378
OC(=O)CCCC1=CC=C(N(CCCl)CCCl)C=C1,6.35932412930196
ClC1C2C(C3(Cl)C(Cl)(Cl)C2(Cl)C(=C3Cl)Cl)C=C1,5.48929076815622
CC=C1C(=O)OC2C3N(CC2)CC=C3COC(=O)C(O)(CO)C(=C)C1,5.24882982545618
O=C1C2(O)C(C3(O)C(C)C(O)C4(O)C(C3C=C(C2)CO)C4(C)C)C=C1C,5.21722506495724
C=C1C2(Cl)C(Cl)(Cl)C(Cl)(C1(CCl)CCl)C(Cl)C2Cl,4.65611412744441
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.64277837658966
O=CN(C)N=CC,4.60084364924966
CC(=O)NC1=NN=C(S1)C1=CC=C(O1)N(=O)=O,4.57655630949709
CCC1C(=O)NC(C(=O)NC(C2=CC=CC=C2)CC(=O)NC(C(=O)N2CC(Cl)C(Cl)C2C(=O)N1)CO)CO,4.38481637686251
C1=C(OCC2OC2)C=CC=C1OCC1OC1,3.96121048308802
NC1=NC2=C(C3=CC=CC=C3N2)C=C1C,3.94863321188695
NC1=C(C)C=C(C=C1)C1=CC=C(N)C(=C1)C,3.87056411764216
CC1=C(C=C(N(=O)=O)C=C1)N(=O)=O,3.79204274140427
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1,3.78669819652114
O=CN(N)CCCC,3.7795056501955
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,3.73640322582036
N=C(C1=CC=C(N(C)C)C=C1)C1=CC=C(N(C)C)C=C1,3.62984334846814
O=C(OC)C1=CCCN(C)C1,3.59427895059354
OC(C=C)C1=CC=C(OC)C=C1,3.45344822375589
S=C(N)C1=CC=NC(=C1)CC,3.38001405148867
BrCCO,3.21540199908708
NC1=CC=C(C)C=C1,3.10831826446185
O=C1NC2C(C)(C3C(C4C(C)(C(C(=O)NC(C)(C)C)CC4)CC3)CC2)C=C1,3.05796032292675
ClC(=C(Cl)Cl)Cl,3.02101177535483
N1C2=CC=CC=C2C2=C1C=CC=C2,3.00840956792019
CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,2.94130361210975
NC1=C(Cl)C=C(Cl)C=C1Cl,2.87997614410592
O=C(N)NC1=CC=C(C)C=C1,2.86273880674491
O=CC=CC=CC,2.73733326308791
OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C,2.52820085903487
OC(=O)CCC(=O)NN(C)C,2.19174720461171
NC1=C(C)C=CC=C1,2.10572545388357
O=C(C)OCC1=CC=CC=C1,2.01823370256042
O=C(C)NC1=CC=C(OCC)C(N)=C1,1.97234685910063
OCCOCCCC,1.83952656056366
O=C1N(C)CCC1,1.68445606426188
OC(C)CC(=O)NC1=CC=C(OCC)C=C1,1.60610193429979
O=C(N)OCC(C1=CC=CC=C1)COC(=O)N,1.50661059283619
O=C(N)C,1.29278018271655
OC(C)(C)C,0.529500670653898