path: root/test/data/EPAFHM_log10.csv

STRUCTURE_SMILES,-log10(LC50_mmol)
C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803
C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933
C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569
CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374
CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897
C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278
CCCSCCSCCC,1.3746875490383261
CCCSCCCCSCCC,1.8386319977650252
ClCCOC(=O)NC1CCCCC1,0.7695510786217261
O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157
OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802
NC(=O)OCC,-1.7693773260761385
[O-]C(C1=CC=CC=C1O)=O.[Na+],-1.0969100130080565
C1=CC=CC=C1C(=O)N,-0.7371926427047373
CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.1505805862031006
CN(C)N,0.8827287043442358
CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+],0.7011469235902933
N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O,0.42365864979420714
O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.10902040301031106
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.1944991418415998
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,2.3526170298853804
OC1=CC(C)=C(Cl)C=C1,1.4156687756324693
[H]Cl.C1=CC=CC=C1CC2=NCCN2,-0.25527250510330607
O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,1.106793246940152
O(CC)CC,-1.5378190950732742
O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O,2.9546770212133424
NC1=CC=CC=C1,-0.05307844348341968
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628
CCO,-2.503790683057181
C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211
C1(O)=CC=CC=C1C(=O)N,0.13312218566250114
CCCCCC=O,0.7569619513137056
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274
C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004
CO,-2.962369335670021
OC(C)C,-2.1583624920952498
CC(=O)C,-2.089905111439398
ClC(Cl)Cl,0.22767829327708025
CS(=O)C,-2.6384892569546374
ClC(C(Cl)(Cl)Cl)(Cl)Cl,2.221848749616356
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,4.287350298372789
C1=CC(=CC=C1N)C(=O)CC,0.009217308196862182
OCCC,-1.8790958795000727
CCCCO,-1.3673559210260189
CCCCCO,-0.72916478969277
C1=CC=CC=C1,0.6478174818886375
CC(Cl)(Cl)Cl,0.4497716469449059
[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],1.0039263455147247
CC#N,-1.6031443726201824
CC=O,0.11520463605101904
ClCCl,-0.5899496013257077
IC(I)I,2.129596094720973
[N+](C)(C)(C)C.[Cl-],-0.6253124509616739
CC(C)(C)O,-1.9370161074648142
C(F)(F)(F)CO,-0.07554696139253074
CC(=O)C(C)(C)C,0.06098022355133353
ClC(C(Cl)Cl)(Cl)Cl,1.4294570601181025
CC1(C)NC(=O)NC1=O,-2.110589710299249
CCC(O)(C)CC,-0.8182258936139555
C#CC(O)(C)CC,-1.0934216851622351
C1CCCC(C#C)(O)C1,-0.31386722036915343
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.5512936800949202
OCC(C)C,-1.2855573090077739
CC(Cl)CCl,-0.04921802267018165
NCC(N)C,-1.1335389083702174
CC(O)CC,-1.6946051989335686
CCC(=O)C,-1.6503075231319364
OC(C)CN,-1.526339277389844
ClC(CCl)Cl,0.21324857785443882
ClC(=CCl)Cl,0.4736607226101559
CC(=O)OC,-0.6830470382388496
ClC(C(Cl)Cl)Cl,0.9172146296835499
C1(C)(C)CCCC(C)=C1C=CC(C)=O,1.576754126063192
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,2.4400933749638876
C(C1C=CC(=CC=1)O)(CC)(C)C,1.8013429130455774
C1CC(CCC1(N)C)C(C)(N)C,0.41680122603137726
ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326
C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183
CC1=CNC2=C1C=CC=C2,1.1713401034646802
O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,4.87942606879415
C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962
CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681
O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376
C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863
Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,3.040005161671584
OC1=C(C=C(C=C1Cl)Cl)Cl,1.6055483191737838
OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,1.3555614105321614
C1(N)=CC=CC=C1C(=O)N,-0.4623979978989561
OC1=C([N+]([O-])=O)C=CC=C1,-0.06069784035361165
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393
O=CC1=CC=CC=C1O,1.7258421507363202
OC1=CC=CC2=CC=CC=C12,1.4934949675951281
OC1=C(C=CC=C1)C2=CC=CC=C2,1.442492798094342
BrC1=C(O)C(C=O)=CC(Br)=C1,2.517126416391246
C1=C2C(=CC=C1)C=CC=C2,1.3196644865854368
N1=CC=CC2=C1C=CC=C2,0.22040350874217546
CCN(CC)C1CCCCC1,0.8601209135987634
CCN(CC)C1=CC=CC=C1,0.958607314841775
OCCN(CC)C1=CC(C)=CC=C1,0.530177984021837
C1=CC=CC=C1C(=O)CC(=O)C,2.1687703061329366
C1=CC(N)=CC=C1C(=O)OCC,0.6655462488490691
O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,1.5606673061697374
C1(C=O)=C(O)C=C(O)C=C1,1.0222763947111522
CC1=C(C)C=CC=C1,0.8124792791635369
OC1=C(C)C=CC=C1,0.889410289700751
ClC1=C(C=CC=C1)Cl,1.193820026016113
NC1=C(Cl)C=CC=C1,1.3467874862246563
CC1=C(F)C=CC=C1,0.7544873321858502
OC1=CC=CC=C1Cl,1.0520763801682735
CC1=C(C=CC(=C1)C)C,1.1924649719311469
CC1=CC(Cl)=C(Cl)C=C1,1.7423214251308154
NC1=CC(Cl)=C(Cl)C=C1,1.3306831194338877
C=C(C)C(=O)OCC=C,2.1051303432547477
BrCC(Br)CO,0.48678239993206096
CC(C=O)CC,0.9355420107730815
ClCC(Cl)CCl,0.40782324260413316
CCC(=O)CC,-1.252853030979893
CCC(C)=NO,-0.9858753573083936
OCCN(C(C)C)C(C)C,-0.13987908640123647
NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1,1.0925886392254138
OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,2.939302159646388
C[N+](C1=CC=CC=C1)(C)C.[I-],0.03432802877989328
C(C1=CC=C(O)C=C1)(C)(C)C,1.4647058799572297
C1=CC=CC=C1C(C)C,1.279014255846261
C1=CC=CC=C1C(=O)C,-0.13033376849500614
O=[N+](C1=CC=CC=C1)[O-],0.014573525916998339
C1=C(C(=O)C)C=C(N)C=C1,-0.4517864355242902
CC1=CC([N+](=O)[O-])=CC=C1,0.728158393463501
CN(C)C1=CC=C(C)C=C1,0.4412914294668343
O=[N+](C1=CC=C(C=C1)N)[O-],0.043351420794796675
OC1=CC=C([N+](=O)[O-])C=C1,0.4921441283041691
CN(C)C1=CC=C(C=O)C=C1,0.51427857351842
[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,2.374687549038326
CCN(CCO)CC,-1.1818435879447726
CCC1=CC=CC=C1,1.0048037084028205
NCC1=CC=CC=C1,0.021363051615525673
O=CC1=CC=CC=C1,1.031517051446065
C1=CC=C(NC)C=C1,0.030118356253500032
ON=C1CCCCC1,-0.2648178230095365
N1=C(C#N)C=CC=C1,-0.8432327780980093
N1=C(CC)C=CC=C1,-0.5865873046717549
CC1(C)OCC(CO)O1,-2.100370545117563
C1N2CN3CN(C2)CN1C3,-2.550228353055094
C1=CC=CC=C1OC2=CC=CC=C2,1.6289321377282637
CCNC1=CC(C)=CC=C1,0.43651891460558934
CCCN(CCC)CCC,0.4497716469449059
OCCN(CCO)CCO,-1.8981764834976764
C1=CC=CC=C1CCC(C)(C)O,0.393618634889395
OCCN1CCNCC1,-1.6919651027673603
CN(C)CC1=CC=CC=C1,0.5528419686577808
C1(=CC=C(C=C1)O)NC(C)=O,-0.7315887651867387
NC1=CC=C(CCCC)C=C1,1.1674910872937636
CCCCCCCCCC1=CC=C(O)C=C1,3.1972262747080245
CCC(CCCC)CO,0.6635402661514704
ClC1=CC=C(C=O)C=C1,1.8068754016455384
N1=C(C)C=CC(CC)=C1,0.17457388223217685
CC(=O)CCCN(CC)CC,-0.33041377334919086
CCOC(=O)CC(=O)OCC,1.0371573187987575
OC1=C(C)C=C(C)C=C1,0.8664610916297825
CCCCOC(=O)C=CC(=O)OCCCC,2.5590909179347823
CCCCOC(=O)CCCCC(=O)OCCCC,1.85078088734462
NC1=CC=C(Br)C=C1,0.5590909179347823
CC1=CC=C(C)C=C1,1.078313524516398
OC1=CC=C(C)C=C1,0.8153085691824012
NC1=CC=C(C=C1)Cl,0.6090648928966209
OC1=CC=C(Cl)C=C1,1.3233063903751334
NC1=CC=C(C)C=C1,-0.17318626841227402
C=CC(=O)OCC(C)C,1.785156151952302
BrCCC,0.2620126736665692
C=CC=O,3.518557371497695
ClCCCl,-0.1367205671564068
ClCCO,0.175874166083451
CCCN,-0.7168377232995244
CCC#N,-1.4409090820652177
ClCC#N,1.749579997691106
NCCN,-0.5634810853944107
C=CCO,2.258848401148215
C(O)C#C,1.578396073130169
CC=NO,-0.11058971029924897
C[C@](CC(O)C)(C)O,-1.9566485792052033
CC(C)(C)CC(C)(C)N,0.721246399047171
CC(C)(C)SC(C)(C)C,0.7011469235902933
CCCC(=O)C,-1.1583624920952498
CC(=O)CC(C)C,-0.7168377232995244
CC(C)OC(C)C,-0.885926339801431
CC1=CC=CC=C1,0.43415218132648237
N1=CC=C(C)C=C1,-0.6364878963533654
ClC1=CC=CC=C1,0.8239087409443188
C1CCCCC1O,-0.846955325019824
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OC1=CC=CC=C1,0.4596705252091263
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CN1CCNCC1,-1.3617278360175928
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N1CC(C)NCC1,-1.3502480183341627
CC(=O)OCCC,0.23136189875238555
BrCCCBr,1.9829666607012197
BrCCCC,0.5718652059712112
CCCCN,-0.5634810853944107
C=CCC#N,-0.4329692908744057
NCCCN,-1.2068258760318498
N#CCC#N,2.0716041477432863
COCCN,-0.8438554226231612
CCNCC,-1.0681858617461617
N1C=CC=C1,-0.49554433754644844
C1CCCO1,-1.4771212547196624
C1=COC=C1,0.047691990337874794
CC(C)(C)SSC(C)(C)C,2.114638779968488
CC(=O)CCC(C)C,-0.14301480025409505
CCOC(=O)CCCCCCCCC(=O)OCC,1.978810700930062
CCCCCC(=O)C,-0.06069784035361165
CCCCCC,1.537602002101044
ClCCCCCl,0.39147396642280585
CCCCCN,-0.3074960379132129
CCCCC=O,0.8239087409443188
C(O)C#CC(O),0.20551195334083036
CCNCCO,-1.2201080880400552
C1CCCCC1,1.269217724333611
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C1OCOCO1,-1.8202014594856402
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CC(=O)CCCCCC,0.5512936800949201
CC(=O)OCCOCC,0.4962093169428189
BrCCCCCC,1.679853713888946
CCCCCCN,0.25258819211357664
CCCCCCO,0.01954210772389994
OCCNCCO,-1.651278013998144
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CCCSCCC,0.7351821769904635
CCCCCCCN,0.7235381958267558
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CCCCCCCO,0.5272435506827877
BrCCCCCCCC,2.362510270487489
CCCCCCCCN,1.39577394691553
CCCCCCCCO,0.9829666607012196
CCOCCOCCO,-2.296665190261531
CCCCCCCCC(=O)O,0.1824346304402192
CCCCCCCCCC(=O)C,2.055024091587952
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CCCCCCCCCCO,1.8181564120552274
CC(C)OC1=CC=CC=C1OC(=O)NC,1.3757179041643317
CC(O)(C)C#C,-1.5921767573958667
C(Cl)(Cl)(Cl)CO,-0.3010299956639812
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,2.7772835288524167
C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,2.575118363368933
S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.8538719643217619
CC(C=NOC(=O)NC)(SC)C,2.344861565188618
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C1=CC=CC(O)=C1C(=O)OCC,0.9136401693252518
OC1=C(Br)C=C(Br)C=C1Br,1.7033348097384688
OC1=C(C=C(C=C1)N)[N+](=O)[O-],0.6289321377282637
C1=CC=CC=C1C(=O)C2=CC=CC=C2,1.0931264652779296
C1=CC=CC=C1N(CCO)CCO,-0.608526033577194
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CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.8761483590329142
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CN(C1=CC=CC=C1)C,0.2765443279648142
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NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.9355420107730815
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C1=CC=CC=C1NC2=CC=CC=C2,1.6497519816658373
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CC(C=O)CCC,0.7258421507363202
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CC(=O)OCCCC,0.8096683018297085
C1COCCO1,-2.0681858617461617
CCCCCCCCCCCCN,3.2549252084179425
CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125
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OC(C)CCl,-0.4132997640812518
ClC(=C(Cl)Cl)Cl,1.0021769192542744
CC(C1=CC=CC=C1)(O)C#C,0.11182050608167508
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.7825160557860937
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C1=CC=CC2C3=CC=CC=C3OC1=2,2.049635145623877
C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2,1.6819366650372385
CCN(CC)C(=O)C1=CC=CC(C)=C1,0.24033215531036953
CCC([O-])=O.[Na+],-1.69810054562339
NCCN1CCNCC1,-1.2304489213782739
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CCOC(=O)CCCCC(=O)OCC,1.0462403082667713
OCCN,-1.530199698203082
CC(=O)OCC,-0.41664050733828095
N1CC(C)OC(C)C1,-0.5263392773898441
CCC1=CC(CC)=CC=C1,1.5100415205751654
ClCCCCl,0.00788851221305034
CCCCCC(O)=O,-0.4409090820652177
CC(=O)OCCCCCC,1.5157001606532141
CCCCOCCCC,0.6055483191737837
CCCCCCCCCO,1.4034029043735399
CCCCCCNCCCCCC,2.3757179041643317
C1(C=O)=C(O)C(OC)=CC=C1,1.8013429130455774
OC1=CC(OC)=CC=C1,0.2247537402597636
COC1=CC=C(C=C1)O,0.05256627811294924
COC1=CC=C(OC)C=C1,0.0721165896692931
C1=COC2=C1C=CC=C2,0.9244530386074693
C(CN(C1)C2)N(C1)C2,-1.187520720836463
C(CC(CC1CC23)C2)(C1)C3,2.6861327796308467
CCOP(OCC)(=S)SCCSCC,2.0021769192542744
[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],1.0423927129399047
BrC1=C(C)NC(=O)N(C(C)CC)C1=O,0.14752000636314364
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