From 0882c2cd0de934d7377fc9d08c306be98612c88a Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 16 Nov 2018 18:42:42 +0100 Subject: real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds --- test/data/EPAFHM_log10.csv | 581 --------------------------------------------- 1 file changed, 581 deletions(-) delete mode 100644 test/data/EPAFHM_log10.csv (limited to 'test/data/EPAFHM_log10.csv') diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv deleted file mode 100644 index 9294f24..0000000 --- a/test/data/EPAFHM_log10.csv +++ /dev/null @@ -1,581 +0,0 @@ -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 -O=C1CCCCC1,-0.8014037100173551 -OC1=CC=CC=C1,0.4596705252091263 -N1=CC(C)=CC=C1,-0.1903316981702915 -CN1CCNCC1,-1.3617278360175928 -N1=C(C)C=CC=C1,-0.9836262871245346 -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 -N1=CC=CC=C1,-0.10037054511756291 -C1OCOCO1,-1.8202014594856402 -O=C(CC/C=C(C)/C)C,0.1681302257194983 -CC(=O)CCCCCC,0.5512936800949201 -CC(=O)OCCOCC,0.4962093169428189 -BrCCCCCC,1.679853713888946 -CCCCCCN,0.25258819211357664 -CCCCCCO,0.01954210772389994 -OCCNCCO,-1.651278013998144 -OCCOCCO,-2.8506462351830666 -CCCSCCC,0.7351821769904635 -CCCCCCCN,0.7235381958267558 -N#CCCCCC#N,-1.252853030979893 -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 -CCCCCCCCCN,1.8239087409443189 -OCCOCCOCCO,-2.661812685537261 -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 -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 -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 -C1=CC(=CC=C1C=O)N(CC)CC,0.8696662315049939 -OC1=C(C=CC=C1)O,1.07727454200674 -ClC1=C(Cl)C=C(Cl)C=C1,1.7825160557860937 -ClC1=C(C=CC(=C1)Cl)O,1.3233063903751334 -CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.8761483590329142 -O=CC1=CC(OCC)=C(O)C=C1,0.27818938478745336 -C1(C=O)=CC(OC)=C(O)C=C1,0.25884840114821495 -CN(C1=CC=CC=C1)C,0.2765443279648142 -ClC1=CC([N+](=O)[O-])=CC=C1,0.9244530386074693 -O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,1.3695721249749762 -NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.9355420107730815 -C1(C=O)=CC=C(C(C)C)C=C1,1.3496924768680636 -C1=CC=CC=C1NC2=CC=CC=C2,1.6497519816658373 -C1=CC=CC=C1OCCO,-0.39619934709573634 -OC1=CC=C(CC)C=C1,1.0700704399154122 -CC(C=O)CCC,0.7258421507363202 -CC(=O)CC(=O)C,-0.13033376849500614 -CCCCCC(=O)OCC,1.2097148359667584 -CCCC=O,0.6903698325741012 -CC(=O)OCCCC,0.8096683018297085 -C1COCCO1,-2.0681858617461617 -CCCCCCCCCCCCN,3.2549252084179425 -CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125 -O=C(CC(=O)C1)CC1(C)C,-1.9138138523837167 -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 -O=S(C1=CC=CC=C1C([N-]2)=O)2=O.[Na+].[O],-1.9138138523837167 -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 -CCCCOC(=O)CCC(=O)OCCCC,1.712198270069774 -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 -OC1=C([N+](=O)[O-])C=CC([N+]([O-])=O)=C1,1.739928612014925 -ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,1.2153827073671246 -C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,2.261219441515631 -S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,1.5128616245228135 -FC1=CC=C([N+](=O)[O-])C=C1,0.6968039425795111 -C(F)(F)(F)C1=CC(C#N)=CC=C1,0.5543957967264024 -NC1=CC=C(F)C=C1,0.8181564120552275 -C1(C=O)=C(Cl)C=CC=C1F,1.2269453066357374 -NC1=C(C(F)(F)F)C=C(F)C=C1,0.7825160557860937 -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 -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 -C1COC2=CC=CC=C12,0.16749108729376366 -O[C@H]1[C@H](CC2)C[C@H]2C1,-0.3074960379132129 -C1C2C=CC1CC2,0.9746941347352298 -N1=C(C(=O)O)C=CC=C1C(=O)O,-0.2855573090077737 -N1=CC(C=O)=CC=C1,0.8153085691824012 -CCCCC(=O)CCCC,0.6615435063953952 -C=C(C)C(C)=C,1.0752040042020878 -O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C=[C@@]([C@@H](C)C)CC2)=CC1,2.1040252676409352 -C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,1.8041003475907664 -OC1=C(C)C=C(C)C=C1C,1.0204516252959048 -C1(C#N)=CC=CC=C1C,0.41793663708829126 -C1(C=O)=C(C)C=CC=C1,0.3565473235138126 -C1(=CC=CC=C1)C(=O)[O-].[Na+],-0.5263392773898441 -OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,2.0589857562944305 -C1=CC=CC=C1CCCCC,1.9393021596463882 -O=C(OC(C)(C)C)C,-0.45024910831936105 -ClC1=CC(Cl)=CC=C1,1.2628073572952627 -Cl\C=C\CCl,2.6675615400843946 -CCCCSCCCC,1.6108339156354674 -C1(O)=CC(OC)=CC=C1C(=O)C,0.37882371822496486 -C1(C=O)=C([N+]([O-])=O)C=CC=C1,1.0209070993616736 -O=CC1=CC=C([N+](=O)[O-])C=C1,1.1752235375244542 -CC(=O)C(C)C,-1.0 -OC1=C([N+]([O-])=O)C=CC=C1[N+]([O-])=O,0.6655462488490691 -BrC1=C(Br)C=CC=C1,1.764471553092451 -C=CCNC1=CC=CC=C1,0.5686362358410126 -NC1=CC=C(CC)C=C1,0.22040350874217546 -CC(C)CC=O,1.4236586497942072 -CCCCC(=O)C,-0.6304278750250238 -CC=CC=CC,0.6143937264016879 -CCCCCCCCCCCC(=O)C,2.7423214251308154 -[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)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 -OC1=C(I)C=C(I)C=C1I,2.5917600346881504 -C1(C=O)=C(OC)C=C(OC)C=C1,0.9172146296835499 -OC1=C(NC(=O)C)C=CC=C1,0.7471469690201069 -NC1=C(Cl)C=C(C)C=C1,0.595166283380062 -NC1=C([N+]([O-])=O)C=C(OCC)C=C1,0.8446639625349383 -C1=CC([N+](=O)[O-])=CC=C1C(=O)OC,0.8827287043442358 -C1=CC([N+]([O-])=O)=CC=C1C(=O)N,0.09636748391576232 -C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,1.9100948885606022 -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 -O1C(C)=CC=C1C,0.13076828026902382 -ClCCCCCCl,0.7471469690201069 -BrCCCCCCC,2.0856568428805593 -CCCSSCCC,1.7695510786217261 -N#CCCCCCCC#N,-0.5888317255942073 -NC1=C(Cl)C(Cl)=C(Cl)C=C1,1.7328282715969863 -C1(C=O)=C(O)C=CC(Cl)=C1,2.3080348972326394 -OC1=CC=C(CCC)C=C1,1.0925886392254138 -C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,2.2510371387438384 -C(Cl)(Cl)C(=O)N,-0.2741578492636798 -CCCCCCC(C)N,1.39577394691553 -CC(=O)CCCCCCCC,1.5100415205751654 -CCCCCOCCCCC,1.7033348097384688 -CC1=COC=N1,-1.2227164711475833 -CC1=NC=CN1,-0.541579243946581 -O=C1C3CC2CC1CC(C3)C2,0.3925449767853314 -CCCCCCC1OC(=O)CC1,0.9746941347352298 -C1(C=O)=C(O)C=C(OC)C=C1OC,1.832682665251824 -C1=C(Cl)C(Cl)=CC=C1NC(=O)CC,1.4045037781744258 -OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,3.6345120151091 -C=CC(Cl)C(Cl),1.1844222516757328 -C(=O)N(CCCC)CCCC,0.2456516642889812 -C(O)C#CC,0.8416375079047503 -CC(C)=CC=C(C)C,1.4647058799572297 -NC13CC(CC(C3)C2)CC2C1,0.7825160557860937 -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 -C=CC(=O)OCCO,1.3829996588791011 -C#CC(O)CCCCC,2.485452247339714 -CCCCCCCC(=O)C,0.9706162223147904 -Cl[C@@H]1CCCC[C@H]1Cl,0.9208187539523752 -C1=CC=CC=C1OC2=CC=C(O)C=C2,1.575118363368933 -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 -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 -C(O)CC#C,0.28819277095880896 -CC\C=C/CCO,-0.5797835966168101 -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 -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 -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 -C1=CC(C#N)=CC=C1C(=O)OC,0.5376020021010439 -OC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl,2.290730039024169 -C1=C(C(=O)CBr)C(OC)=CC=C1OC,2.593459819566045 -CCCC[Sn](CCCC)(CCCC)CCCC,3.886056647693163 -C#CC(C)(O)C(C)C,-0.26245108973042947 -C1=CC=C2C3=CC=CC=C3N(C2=C1)C=C,4.779891911959945 -C1=C(N)C=CC=C1OCC2=CC=CC=C2,1.3381873144627388 -O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,2.4190750243243806 -CC(OC)(C)C,-0.8819549713396004 -C=CCCCCCCC=C,2.677780705266081 -C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,2.221848749616356 -C1=C(I)C(O)=C(I)C=C1C#N,1.7375489102695705 -C1=C(Br)C(O)=C(Br)C=C1C#N,1.3419886033428876 -O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,2.1555228242543185 -C=CCC1=CC=CC=C1O,0.9507819773298184 -C1(C=O)=C(O)C=CC(Br)=C1,2.1897674820049158 -C=C(CCl)C(Cl),2.8181564120552274 -C1=C(Cl)C(O)=C(Cl)C=C1C#N,0.889410289700751 -CCCCOC(=O)C1=CC=C(C(=O)OCCCC)C=C1,2.673664139071249 -C1=CC(O)=CC=C1OC2=CC=C(O)C=C2,1.5436339668709569 -C1(Cl)=CC=CC(Cl)=C1C(=O)N,-0.39269695325966575 -CCCCCCCCCCN,2.183758700008217 -CNC(=O)OC1=CC(C)=C(N(C)C)C=C1,2.028724151261895 -N1=C(Br)NC(Br)=C1Br,1.6968039425795112 -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 -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 -C1=C(C(=O)C)C(Cl)=CC(Cl)=C1,1.1617807780923741 -CCCCCCCCC#N,1.4236586497942072 -NC1=CC(C(F)(F)F)=C(F)C=C1,0.7746907182741372 -[C@H]1(CCCC[C@H]1O)C2=CC=CC=C2,0.5985994592184558 -C=C(C)C(=O)OCCOCC,0.7569619513137056 -OC1=C(C)C(C)=CC=C1C,1.2204035087421754 -CCCCCCCCCCCC#N,2.625251653989896 -C1(OC)=CC=CC=C1C(=O)N,0.10017949757290372 -C1(Cl)=CC(Cl)=CC=C1C(=O)N,0.29843201494407257 -C=C(C)C(=O)OCC1OCCC1,0.6903698325741012 -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 -C1=CC=CC=C1CN2CCNCC2,0.5702477199975919 -N1=CC=CC(=C1)CCCO,-0.03742649794062367 -CCCCCCCCCCCCCN,3.484126156288321 -C1=CC=CC(N)=C1C(=O)C2=CC=C(Cl)C=C2,2.0385789059335515 -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 -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 -CCC(C)C(C)C=O,0.8538719643217619 -C(O)C#CCCCCCCC,2.158640529545145 -N1=C(O)C=CC(Cl)=C1,-0.9444826721501687 -CC(C)SSC(C)C,1.2572748686953017 -C1(C=O)=C(OC)C=C(OC)C(OC)=C1,0.5985994592184558 -C=C(C)C(=O)OC(C)C,0.5287082889410615 -C=CC(O)CCC,0.5171264163912462 -OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,2.752026733638193 -C1=CN=CC=C1CCC2=CC=NC=C2,0.08618614761628333 -C1C(=O)N(CC)C(=S)N(CC)C1=O,-1.3521825181113625 -COC(=O)C1=CC=C(C(=O)OC)C=C1[N+]([O-])=O,1.563837352959244 -C1=CC(Cl)=CC2N=C(S)SC1=2,1.7986028756795485 -COC(=O)C1=CC=C(C(=O)OC)C=C1N,1.3695721249749762 -CCSCCSCC,0.39685562737981767 -CN(CCCCl)C.[H]Cl,0.07520400420208784 -C1=C(C(=O)C)C=C([N+]([O-])=O)C(Cl)=C1,1.5590909179347823 -CC1=CC(Cl)=NC(N)=N1,0.00788851221305034 -CC1=C(OC)C=CC=C1OC,0.8761483590329142 -N1=C(N(C)C)C=CC=C1,-0.01703333929878037 -CC(C)(C)CN,-0.7363965022766424 -O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,2.540607512240769 -C1(N)=CC=C(Cl)C=C1C#N,0.728158393463501 -ClC(Cl)(C(C)(O)C)Cl.ClC(Cl)(C(C)(O)C)Cl.[H]O[H],0.4412914294668343 -CCCCCCCCCCC(=O)C,2.193820026016113 -C1=C(/C=C/C=O)C=CC(N(C)C)=C1,1.4353339357479107 -C(C(=O)O)[N+]1(=CC=CC=C1).[Cl-],0.030118356253500032 -ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,3.087246696328677 -ClC1=CC=C([N+](=O)[O-])C=C1C=O,1.679853713888946 -N#CC1=C(Cl)C=CC=C1C,1.0017406615763014 -N1=C(Br)C(O)=CC=C1,-0.43136376415898736 -N1=C(Cl)C(O)=CC=C1,-0.6812412373755872 -C#CCN(CC#C)CC#C,-0.35410843914740087 -CCOC(OCC)CN(C)CC(OCC)OCC,-0.3820170425748684 -NCCCN1CCN(CCCN)CC1,-1.1903316981702914 -OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,2.191789027075778 -ClCCN1CCCC1.[H]Cl,0.045757490560675115 -CCCCCCCCCCCN,2.910094888560602 -C#CC(O)CCCC,1.8041003475907664 -C1(C=O)=CC=C(OCC)C=C1,0.728158393463501 -O=C(C(C(C1C2)(C)C)(C2)C)C1Br,0.5287082889410615 -CC(C)=CC1C(C)(C)C1C(=O)OCC2=COC(CC3=CC=CC=C3)=C2,4.739928612014925 -CCOP(=S)(OCC)SCSC(C)(C)C,4.336299074610352 -BrC(Br)C1=C(C(Br)Br)C=CC=C1,2.9829666607012197 -C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1,2.048176964684088 -C1(OC)=C(OC)C(OC)=CC=C1C(=O)C,0.0236500209967266 -CCOC(=O)C(Cl)C(=O)OCC,2.3115801779972895 -CCNCC1=CC=CC=C1,0.37468754903832613 -ClC1=CC=CC=[N+]1C.[I-],0.10846254232743552 -C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2,1.109020403010311 -C1=CC=CC=C1C(=O)C2=CC=NC=C2,0.2502636844309389 -CC1(C)CCC(C)(C)O1,-0.11727129565576427 -N1=C([N+]([O-])=O)C(O)=CC=C1,-0.07554696139253074 -C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl,1.7328282715969863 -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 -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=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 -CC(C)(O)C(F)(C(F)F)F,-0.5611013836490559 -CCC(N)C,-0.5751878449276611 -COCCCNCC1=CC(OC)=C(OC)C(OC)=C1,0.2967086218813386 -BrCC1OCCCC1,-0.06069784035361165 -NC1=CC=C(CCCCCCCCCC)C=C1,3.575118363368933 -NC1=CC=C(OCCCCCC)C=C1,1.8068754016455384 -C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC,0.8927900303521317 -C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1,0.6003262785189618 -O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,4.91721462968355 -C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl,4.388276691992658 -CCSCCCCSCC,1.4685210829577449 -CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.7670038896078464 -C1=CC(C(C)(C)C)=CC=C1C(=O)N,0.744727494896694 -CSCCCCCCSC,1.2471835688117285 -CC(O)C#C,0.7772835288524167 -C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],-0.9854264740830017 -C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,2.838631997765025 -O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C,6.375717904164332 -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 -O=P(OCC)(SCCSCC)OCC,1.2083093509798821 -ClCC1=CC(C=C)=CC=C1,2.692503962086787 -- cgit v1.2.3