diff options
Diffstat (limited to 'test/data/EPAFHM_log10.csv')
-rw-r--r-- | test/data/EPAFHM_log10.csv | 39 |
1 files changed, 1 insertions, 38 deletions
diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv index 034764b..9294f24 100644 --- a/test/data/EPAFHM_log10.csv +++ b/test/data/EPAFHM_log10.csv @@ -1,17 +1,12 @@ -STRUCTURE_SMILES,"" +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 -CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1,"" 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 -CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1,"" -OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO,"" CCCSCCCCSCCC,1.8386319977650252 -C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3,"" -C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3,"" 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 @@ -35,7 +30,6 @@ 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 -O=C1NC(=O)NC=C1,"" 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 @@ -85,12 +79,9 @@ 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 -O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O,"" C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962 -O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,"" CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383 C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681 -CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,"" 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 @@ -103,14 +94,12 @@ 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 -C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3,"" 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 -C1CCCCC1C2CCCCC2,"" 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 @@ -160,13 +149,11 @@ 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 -C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2,"" 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 -NC1=CC=C(CCCCCCCCCCCC)C=C1,"" CCC(CCCC)CO,0.6635402661514704 ClC1=CC=C(C=O)C=C1,1.8068754016455384 N1=C(C)C=CC(CC)=C1,0.17457388223217685 @@ -255,7 +242,6 @@ CCCCCCCCCC(=O)C,2.055024091587952 CCCCCCCCCN,1.8239087409443189 OCCOCCOCCO,-2.661812685537261 CCCCCCCCCCO,1.8181564120552274 -CCCCCCCCCCCCCO,"" CC(C)OC1=CC=CC=C1OC(=O)NC,1.3757179041643317 CC(O)(C)C#C,-1.5921767573958667 C(Cl)(Cl)(Cl)CO,-0.3010299956639812 @@ -263,8 +249,6 @@ 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 -O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,"" -CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,"" C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,2.258848401148215 C1=CC=CC(O)=C1C(=O)OCC,0.9136401693252518 OC1=C(Br)C=C(Br)C=C1Br,1.7033348097384688 @@ -293,7 +277,6 @@ CCCC=O,0.6903698325741012 CC(=O)OCCCC,0.8096683018297085 C1COCCO1,-2.0681858617461617 CCCCCCCCCCCCN,3.2549252084179425 -CCCCCCCCCCCCCC=O,"" CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125 O=C(CC(=O)C1)CC1(C)C,-1.9138138523837167 OC(C)CCl,-0.4132997640812518 @@ -318,7 +301,6 @@ CC(=O)OCCCCCC,1.5157001606532141 CCCCOCCCC,0.6055483191737837 CCCCCCCCCO,1.4034029043735399 CCCCCCNCCCCCC,2.3757179041643317 -OCCCCCCCC\C=C/CCCCCCCC,"" 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 @@ -342,12 +324,10 @@ C1(C=O)=C(F)C=CC=C1,1.9625735020593764 C1=CC=CC(=C1C(F)(F)F)C#N,0.6073030467403343 C1(C=O)=CC(C(F)(F)F)=CC=C1,2.274905478918531 CNC1=CC=C(F)C=C1,0.5128616245228135 -CCCCCCC(=O)CCCCCC,"" O[C@H]1[C@@]([C@@](C)2C)(C)CC[C@H]2C1,0.38721614328026455 O=C(CC1C2)C(C2)(C1(C)C)C,0.9507819773298184 CC2(C)OC1(C)CCC2CC1,0.17979854051435976 O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,2.30715308072277 -N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4,"" C1COC2=CC=CC=C12,0.16749108729376366 O[C@H]1[C@H](CC2)C[C@H]2C1,-0.3074960379132129 C1C2C=CC1CC2,0.9746941347352298 @@ -379,12 +359,10 @@ CC(C)CC=O,1.4236586497942072 CCCCC(=O)C,-0.6304278750250238 CC=CC=CC,0.6143937264016879 CCCCCCCCCCCC(=O)C,2.7423214251308154 -C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,"" [H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.384049948343599 CC[Sn](CC)(CC)CC,4.329754146925876 CC(C)C(C)N,-0.5132176000679389 CC(C)C(O)C(C)C,-0.146128035678238 -C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3,"" C1=CC=CC=C1N(C2=CC=CC=C2)C=O,0.8124792791635369 CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,1.6635402661514704 OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,3.721246399047171 @@ -400,7 +378,6 @@ C1=CC=C(CS(=O)CC2=CC=CC=C2)C=C1,0.45842075605341914 OC1=CC(NC(=O)C)=CC=C1,-0.8739015978644614 OCCN1CCOCC1,-1.3159703454569178 ClCC1=CC=C(CCl)C=C1,3.6516951369518393 -IC1=CC=C(I)C=C1,"" O1C(C)=CC=C1C,0.13076828026902382 ClCCCCCCl,0.7471469690201069 BrCCCCCCC,2.0856568428805593 @@ -430,7 +407,6 @@ N1=C(O)C(C#N)=C(C)C=C1C,-0.02530586526477026 NC1=C(F)C(F)=C(F)C(F)=C1F,0.692503962086787 ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,3.154901959985743 C1=CC=CC=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.7144426909922262 -C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3,"" C=CC(=O)OCCO,1.3829996588791011 C#CC(O)CCCCC,2.485452247339714 CCCCCCCC(=O)C,0.9706162223147904 @@ -440,7 +416,6 @@ C=C(C)C(=O)OCCO,-0.24054924828259971 C1(Br)=CSC=C1,1.4202164033831899 O=CC1=C(Cl)C=C(Cl)C=C1,1.9871627752948278 C1=CC=CC=C1SSC2=CC=CC=C2,3.2975694635544746 -C1(=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2,"" O=C(OCC)C1=CC(N)=CC=C1.OS(C)(=O)=O,0.5199930570428494 C(F)(F)(F)C(O)C(F)(F)(F),-0.16136800223497488 C=CC(O)CC=C,0.41116827440579273 @@ -450,11 +425,9 @@ CC/C=C/CCO,-0.4329692908744057 CN1C(C(=O)C)=CC=C1,-0.10720996964786837 N1=CC=C(C2=CC=CC=C2)C=C1,0.9829666607012196 C1=CC=CC=C1S(=O)C2=CC=CC=C2,0.3645162531850879 -C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2,"" C=CC(=O)OCC(O)C,1.585026652029182 N1=C(N)C=CC(Br)=C1,-0.008600171761917567 CCOP(=O)(CC1=CC=CC=C1)OCC,-0.16731733474817606 -CCCCCCCCCCCC(=O)N,"" N1=CC=C(C(=O)C)C=C1,-0.14301480025409505 C1=CC(Cl)=CC=C1C(=O)OC,1.193820026016113 CCCCOC1=CC=CC=C1,1.4202164033831899 @@ -486,7 +459,6 @@ CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2,3.614393726401688 OC(C)CC#C,0.3798639450262425 OC1=C(O)C=C(Cl)C=C1,1.9625735020593764 C1(O)=CC(O)=CC=C1C(=O)OC,0.5654310959658013 -C=CC(=O)OCCCCCCCCCCCC,"" N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,2.728158393463501 C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.9172146296835499 C1=CN=CN1S(=O)(=O)C2=CC=C(C)C=C2,0.7258421507363202 @@ -504,7 +476,6 @@ OC1=C(OC)C=C(Cl)C(Cl)=C1,1.6345120151091004 C=C(C)C(=O)OCC1=CC=CC=C1,1.576754126063192 C=CC(=O)OCCCCCC,2.1487416512809245 CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,1.3169529617611504 -N1=C(CCN)C=CC=C1,"" C1=CC=CC=C1CN2CCNCC2,0.5702477199975919 N1=CC=CC(=C1)CCCO,-0.03742649794062367 CCCCCCCCCCCCCN,3.484126156288321 @@ -513,14 +484,11 @@ C1(Cl)=CC=C(Cl)C=C1C(=O)OC,1.1655792963184675 S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,3.042392712939905 C1(OC)=CC(C=O)=CC(Br)=C1O,0.5883802940367698 C=CC(=O)OC1CCCCC1,2.0177287669604316 -S(C1=CC=C(Cl)C=C1)(=O)C2=CC=C(Cl)C=C2,"" CCOC(=O)N(C(=O)OCC)C(=O)OCC,1.2441251443275085 OC1=C(O)C=C(Cl)C(Cl)=C1,2.303643611266668 NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,2.9318141382538383 N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,3.041914151478915 ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,3.7166987712964503 -C1(Cl)=CC(Cl)=C(Cl)C=C1SSC2=C(Cl)C=C(Cl)C(Cl)=C2,"" -C1=C(C)C(C)=CC=C1OP(=O)(OC2=CC(C)=C(C)C=C2)OC3=CC(C)=C(C)C=C3,"" CCC(C)C(C)C=O,0.8538719643217619 C(O)C#CCCCCCCC,2.158640529545145 N1=C(O)C=CC(Cl)=C1,-0.9444826721501687 @@ -578,19 +546,16 @@ NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876003 CSC(C)=NOC(=O)NC,1.8860566476931633 N1=C(O)C=CC=C1Cl,-0.21748394421390624 NC1=NN=C(C)C(C)=N1,-0.884795363948981 -C1=CC([N+]([O-])=O)=CC([N+](=O)[O-])=C1OC2=CC=C(Br)C=C2,"" O=CC1=CC=C(N(CC)CC)C=C1O,1.5575202309355514 N1=C(C)C=CC=C1Cl,-0.2600713879850748 C#CC(CCC(C)C)(C)O,0.4571745730408201 CC1=C(C)OC(C)=N1,-0.6063813651106049 CC(=O)C(C)CN(C)C,1.1817741063860445 -C1=CC([N+](=O)[O-])=CC=C1OC2=CC(C)=C(Cl)C=C2,"" C1=CC=C(Br)C=C1C(=O)N,0.33441900898204685 O=C(C(=NOC(=O)NC)SC)N(C)C,1.5100415205751654 NC1=C(C(C)C)C=CC=C1C(C)C,1.0639892042847905 [Na+].[N-]=[N+]=[N-],1.0757207139381184 C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,-0.0 -ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl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lC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl,"" C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,2.9507819773298185 [Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,1.8386319977650252 CC(C)(C)C1=CC=C(C=C)C=C1,2.51427857351842 |