diff options
Diffstat (limited to 'models/mutagenicity/crossvalidation/0/test/classification')
| -rw-r--r-- | models/mutagenicity/crossvalidation/0/test/classification | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/0/test/classification b/models/mutagenicity/crossvalidation/0/test/classification deleted file mode 100644 index d02d3d0..0000000 --- a/models/mutagenicity/crossvalidation/0/test/classification +++ /dev/null @@ -1,831 +0,0 @@ -OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,1,0.15065692099411473,0.37315260281540913,0.5238095238095238,10 -OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,1,0.29211902504663745,0.3078809749533625,0.6,6 -Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,1.0,1.0,7 -Oc1ccc(cc1)c1ccc(cc1C)N,1,0.0,0.6666666666666666,0.6666666666666666,2 -Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0,0.8784397542078547,0.12156024579214535,1.0,7 -O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0,0.8962632849959751,0.10373671500402487,1.0,10 -[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],1,0.03325150309930455,0.9667484969006954,1.0,84 -ClC(C1=C(Cl)C(=O)OC1O)Br,1,0.0,0.5384615384615384,0.5384615384615384,2 -O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],1,0.0,0.8666666666666667,0.8666666666666667,6 -NCCNc1cccc2c1cccc2,1,0.07876856524953331,0.3378981014171334,0.4166666666666667,217 -OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,1,0.0,0.65,0.65,5 -OCc1nc(N)nc(c1)C1CC1,0,0.5833333333333334,0.0,0.5833333333333334,2 -c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,1,0.28449571052854533,0.6321709561381214,0.9166666666666666,17 -Nc1ccc(c(c1C)N)/N=N/c1ccccc1,1,0.0,1.0,1.0,7 -Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],1,0.4427712181910963,0.5201917447718666,0.9629629629629629,107 -N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,1,0.08431993022749523,0.838756992849428,0.9230769230769231,11 -CNC(=O)Nc1ccccc1,0,0.6153846153846154,0.0,0.6153846153846154,4 -OC(=O)c1cc(O)c(c(c1)O)O,0,0.3208174107066716,0.07918258929332837,0.4,43 -C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0,0.29738562091503273,0.2859477124183007,0.5833333333333334,4 -CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,0,0.3895257563068379,0.08106247898727977,0.47058823529411764,22 -CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,0,0.9444444444444445,0.0,0.9444444444444444,2 -c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,1,0.11853990748568118,0.6087328197870461,0.7272727272727273,11 -Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,1,0.15082266910420475,0.6184081001265644,0.7692307692307693,5 -Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,1,0.14514549224937828,0.4262830791791931,0.5714285714285714,24 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,1,0.11426633348546054,0.8857336665145394,1.0,9 -OCc1ccccc1N=Nc1ccc(cc1)N(C)C,1,0.21263784700853278,0.4540288196581339,0.6666666666666666,13 -N#N=NCC(C(C(C(C(=O)O)O)O)O)O,1,0.15191409941941408,0.44808590058058584,0.6,18 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0,0.3297013940165737,0.07029860598342635,0.4,28 -OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,1,0.1896964856230032,0.39853880849464396,0.5882352941176471,3 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0,1.0,0.0,1.0,3 -CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,0,0.20307255751129388,0.17192744248870612,0.375,23 -Oc1ncnc(n1)O,0,0.3,0.0,0.3,2 -O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4 -COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,1,0.0,0.8571428571428571,0.8571428571428571,2 -[O-][N+](=O)c1ccc(c(c1)O)N,1,0.12306029726253626,0.6269397027374638,0.75,11 -O1C2C1C1N=NC2C2C1O2,,,,0.16666666666666666,0 -Oc1ccc2c(c1)[nH]c1c2ccnc1C,1,0.0,0.7058823529411765,0.7058823529411765,3 -c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,1,0.0,0.8,0.8,7 -[O-]C(=O)Cc1cccc2c1cccc2.[Na+],1,0.18785088352701165,0.7121491164729884,0.9,362 -Clc1c(O)cc(c(c1Cl)Cl)Cl,0,0.6666666666666666,0.0,0.6666666666666666,4 -Nc1ccc(c(c1)C(F)(F)F)Cl,1,0.19988137549479895,0.30011862450520105,0.5,86 -Cc1ccc(o1)C=O,1,0.1835664335664335,0.3618881118881119,0.5454545454545454,5 -N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,0,0.43146852432440785,0.08466050793365668,0.5161290322580645,25 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-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0,0.8749999999999999,0.0,0.875,4 -[CH2-][N+](=O)[O-],0,0.2857142857142857,0.0,0.2857142857142857,2 -CC(=O)/C=C/c1ccc2c(c1)OCO2,1,0.48148148148148157,0.5185185185185186,1.0,3 -COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,0,1.0,0.0,1.0,2 -CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.06640257983700525,0.647883134448709,0.7142857142857143,11 -O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,1,0.20148863533429492,0.7985113646657052,1.0,279 -[N-]=[N+]=CC(=O)NCC(=O)NN,1,0.0,0.6153846153846154,0.6153846153846154,2 -[O-][N+](=O)c1cccc(c1N)N,1,0.2175572108821601,0.6713316780067288,0.8888888888888888,13 -OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],1,0.0,0.53125,0.53125,6 -CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,0,0.40666931659755146,0.05486914494091018,0.46153846153846156,13 -CC1=CC[C@H](CC1)C(O)(C)C,0,0.931520055086934,0.06847994491306593,1.0,9 -NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],1,0.006243661531081306,0.4937563384689187,0.5,53 -CCOC(=O)C=C,0,0.625,0.0,0.625,2 -NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0,0.5769230769230769,0.0,0.5769230769230769,2 -OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0,1.0,0.0,1.0,10 -Oc1ccc(cc1N)S(=O)(=O)C,1,0.19627054061508759,0.24122945938491244,0.4375,20 -O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,1,0.0,0.7500000000000001,0.75,3 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,1,0.10886053103557906,0.516139468964421,0.625,390 -CNC(=O)Nc1ccc(cc1)Br,0,0.5167102003016308,0.06662313303170254,0.5833333333333334,36 -CCCCCCCCCCO,0,0.9260780287474332,0.07392197125256673,1.0,8 -CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,1,0.014225454905307949,0.2635523228724698,0.2777777777777778,40 -BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,1,0.0,0.9000000000000001,0.9,9 -c1ccc(cc1)c1ccc(cc1)CC1CO1,1,0.0,1.0,1.0,6 -OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,0,0.2905055325662955,0.04282780076703785,0.3333333333333333,20 -Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,1,0.14763229191748833,0.544675400390204,0.6923076923076923,18 -Fc1ccccn1,1,0.1642437370574753,0.33575626294252475,0.5,26 -OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,1,0.062149097002046225,0.28785090299795374,0.35,247 -Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,1,0.1868286524225802,0.3586258930319651,0.5454545454545454,86 -C[N+]1(C)CCCCC1.[Cl-],0,0.75,0.0,0.75,7 -CN(CCOC(=O)C(=C)C)C,0,0.48958202228455583,0.055872523169989675,0.5454545454545454,29 -CCCOC(=O)c1ccc(cc1)O,0,0.5189633768201919,0.052465194608379444,0.5714285714285714,78 -Clc1ccc(c(c1)Cl)Cl,0,0.6666666666666665,0.0,0.6666666666666666,5 -C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,0.3333333333333333,1 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-Nc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.07898804873589202,0.7781548084069649,0.8571428571428571,10 -COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,1,0.0,0.7058823529411765,0.7058823529411765,5 -CCCCN(CCCC(=O)O)N=O,1,0.0,0.75,0.75,7 -Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0,0.45085464255576785,0.25284906114793587,0.7037037037037037,18 -C[C@]1(OC1)c1ccccc1,1,0.0,1.0,1.0,5 -C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0,0.5813953488372093,0.41860465116279066,1.0,2 -O=NN1CCOC(C1)O,1,0.0,1.0,1.0,32 -OC(=O)CCC(=O)O.[Na+].[Na+],0,1.0,0.0,1.0,2 -Clc1ccnc2c1cccc2,1,0.3157894736842105,0.4342105263157895,0.75,2 -OC(=O)/C=C\C(=O)O.[Na+].[Na+],0,0.75,0.0,0.75,3 -Nc1ncnc2c1cnn2CC(CN=N#N)O,1,0.07766897528944551,0.4005918942757719,0.4782608695652174,20 -CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,1,0.2953968675882894,0.32365075145932964,0.6190476190476191,17 -COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,1,0.4378873055996679,0.5621126944003322,1.0,95 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-CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,1,0.10140500819919529,0.1985949918008047,0.3,17 -CC(=O)C(=O)C,0,0.2582938388625593,0.24170616113744078,0.5,12 -CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,1,0.0,1.0,1.0,2 -CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,0,0.7500000000000001,0.0,0.75,2 -CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,1,0.0,1.0,1.0,8 -ClCc1cccc2-c3c4c(-c12)cccc4ccc3,1,0.2863772709264814,0.7136227290735186,1.0,16 -OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,1,0.26980377906976744,0.6301962209302325,0.9,13 -O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],0,0.8,0.0,0.8,8 -FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,0,0.44827586206896547,0.0,0.4482758620689655,3 -CCOc1ccc(cc1)N(C(=O)C)O,0,0.270518954729481,0.2679425837320574,0.5384615384615384,2 -ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,1,0.10505755453500386,0.7282757787983295,0.8333333333333334,23 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-BrC(C(C)(C)C)C(=O)Nc1ccccc1,1,0.46153846153846145,0.5384615384615384,1.0,3 -[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,1,0.004651673221245627,0.3524911839216115,0.35714285714285715,63 -O=CC1=CC[C@H](CC1)C(=C)C,0,1.0,0.0,1.0,8 -COc1c2cc(OC)ccc2nc2c1cco2,1,0.0838631310694213,0.6808427512835198,0.7647058823529411,9 -OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,1,0.42857142857142855,0.5714285714285714,1.0,2 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0,0.39593750000000005,0.16406250000000003,0.56,11 -OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],0,0.14531677832431972,0.13054529064119755,0.27586206896551724,34 -C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,0,0.42770381145090475,0.35007396632687304,0.7777777777777778,164 -Fc1ccc2c(c1)sc(n2)O,1,0.0,0.5,0.5,6 -CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1,0.0,0.7222222222222222,0.7222222222222222,7 -O=C(c1ccccc1O)OCc1ccccc1,0,0.3850963948002433,0.18633217662832807,0.5714285714285714,116 -COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],1,0.20622956574691553,0.3937704342530845,0.6,14 -CCOc1ccccc1N,1,0.0,0.7272727272727273,0.7272727272727273,4 -C=CC(=O)OCC(COC(=O)C=C)(C)C,0,0.5555555555555556,0.0,0.5555555555555556,2 -Brc1ccc(cc1)[N+](=O)[O-],1,0.17515923566878983,0.6248407643312103,0.8,4 -CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,0,0.7083333333333334,0.0,0.7083333333333334,3 -OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,1,0.09618689372379789,0.903813106276202,1.0,30 -O1C[C@@H]1c1ccccc1,1,0.0,0.75,0.75,3 -OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,1,0.13410258603771114,0.33958162448860457,0.47368421052631576,21 -N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,0,0.2969695368447626,0.09012723734878574,0.3870967741935484,54 -c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,1,0.08728515090488118,0.9127148490951188,1.0,22 -N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,1,0.0,1.0,1.0,3 -Cc1ccc(cc1)C[C@@H]1OC1,1,0.0,1.0,1.0,8 -CSCCC(C(=O)O)N,0,0.3200569917687661,0.17994300823123388,0.5,34 -Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,0,0.75,0.0,0.75,2 -O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,1,0.10580497851259747,0.2830839103762914,0.3888888888888889,25 -Nc1cccc2c1snc2Cl,1,0.08134079262228819,0.41865920737771184,0.5,73 -O=NOC(C)(C)C,1,0.0,0.2222222222222222,0.2222222222222222,2 -Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,1,0.09324028695072267,0.6400930463826106,0.7333333333333333,9 -OC(=O)CCl,,,,0.16666666666666666,0 -CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,0,0.31429919773478054,0.147239263803681,0.46153846153846156,3 -BrCC(c1ccccc1)Br,0,0.6538461538461539,0.34615384615384615,1.0,7 -CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,1,0.0,0.5666666666666667,0.5666666666666667,2 -O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,0,0.3828701640879918,0.045701264483436706,0.42857142857142855,25 -OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,1,0.1546236059479554,0.18912639405204462,0.34375,3 -Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,1,0.1324365506531081,0.867563449346892,1.0,57 -CC1=CC(=O)C(=CC1=O)C,0,0.7142857142857143,0.0,0.7142857142857143,3 -[O-][N+](=O)c1ccc(o1)c1cscn1,1,0.0,0.5882352941176471,0.5882352941176471,4 -C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,0,1.0,0.0,1.0,6 -ONC(=O)c1ccc2c(c1)cccc2,1,0.2448261686409079,0.45517383135909206,0.7,123 -CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0,1.0,0.0,1.0,4 -CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,1,0.0,0.8095238095238095,0.8095238095238095,13 -COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],1,0.0,0.6428571428571429,0.6428571428571429,4 -COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,1,0.0,0.7222222222222222,0.7222222222222222,2 -c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,1,0.0,1.0,1.0,24 -Cc1ccccc1O,0,0.7,0.0,0.7,5 -O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,0.15384615384615385,0 -[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,0,0.7159496479886864,0.11738368534464687,0.8333333333333334,6 -C[N+]1=CC=C(CC1)c1ccccc1,1,0.1775147928994083,0.591715976331361,0.7692307692307693,2 -COc1cc(OC)c2c(c1)OC1C2C=CO1,1,0.04721042155799438,0.3902895784420055,0.4375,31 -CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,0,0.6181818181818182,0.38181818181818183,1.0,4 -C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,0,0.3660183707360431,0.06255305783538544,0.42857142857142855,22 -COCOC,,,,0.25,1 -CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,1,0.24934251385896444,0.3415665770501265,0.5909090909090909,11 -CCNc1nc(N)nc(n1)Cl,0,0.8,0.0,0.8,5 -[O-][N+](=O)c1c(C)cccc1C,1,0.11602273981675681,0.5839772601832433,0.7,7 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,0,0.8076923076923077,0.0,0.8076923076923077,2 -OC(=O)C1CC(N(C1(C)C)O)(C)C,0,0.8884601174104029,0.11153988258959727,1.0,6 -CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1,0.28150203783317,0.46849796216683,0.75,6 -O[C@@H](c1ccccc1)C#N,0,0.5974921593092091,0.03887147705442731,0.6363636363636364,14 -CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],0,0.9285714285714286,0.0,0.9285714285714286,3 -CC1(OC1)c1ccc(cc1)Br,0,0.3144448239474791,0.28555517605252084,0.6,26 -Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,0,0.6153846153846154,0.0,0.6153846153846154,3 -CC(C(C)(C)C)OP(=O)(F)C,0,0.6,0.0,0.6,2 -COc1cccc(c1)N,1,0.08632770895229554,0.6914500688254822,0.7777777777777778,8 -OC(=O)CP(=O)(O)C,0,0.36363636363636365,0.0,0.36363636363636365,3 -Fc1ccc2c(c1)sc(n2)C(O)C,1,0.1095111160086091,0.32798888399139087,0.4375,7 -Clc1ccc(cc1)c1nc2c(o1)cccc2,0,0.9285714285714286,0.0,0.9285714285714286,6 -Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,1,0.0,0.625,0.625,2 -c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,1,0.16346955796497079,0.8365304420350291,1.0,10 -Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,0,0.5451801724454134,0.45481982755458666,1.0,28 -OCC=O,1,0.13333333333333333,0.15238095238095237,0.2857142857142857,2 -CCCCN(CCCCO)N=O,1,0.0,0.909090909090909,0.9090909090909091,13 -ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,1,0.0,0.6153846153846154,0.6153846153846154,3 -Clc1cccc(n1)Cl,0,0.3211920529801325,0.17880794701986755,0.5,8 -CCl,,,,0.0,0 -OC(=O)c1ccc(c2c1snn2)O,0,0.47580101095609467,0.0575323223772386,0.5333333333333333,17 -CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,1,0.08165549307309247,0.29929688787928843,0.38095238095238093,10 -CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,,,,0.23809523809523808,1 -COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,0,0.65,0.0,0.65,2 -Clc1cccc(c1)NC(=O)N(C)C,0,0.6713850547142487,0.16194827861908473,0.8333333333333334,6 -CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,1,0.3261585075326089,0.3634966648811842,0.6896551724137931,13 -CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,0,0.7272727272727273,0.0,0.7272727272727273,3 -CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,1,0.0,0.6666666666666666,0.6666666666666666,12 -O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,1,0.27058748309143127,0.31274585024190205,0.5833333333333334,20 -OCCBr,1,0.0,0.2857142857142857,0.2857142857142857,6 -N#CCC[C@H](C#N)C,0,0.375,0.0,0.375,4 -ClNc1nc(NCl)nc(n1)NCl,,,,0.16666666666666666,0 -COC(=O)c1ccc(cc1)O,0,0.4564564564564564,0.2102102102102102,0.6666666666666666,3 -O=C1C=CC(=NC(=O)C)C=C1,0,0.637334571627583,0.362665428372417,1.0,8 -COc1ccc(cc1)C(=O)C1OC1c1ccccc1,0,0.6300043024437157,0.3699956975562843,1.0,12 -Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,0,0.16273584905660377,0.08726415094339622,0.25,3 -Oc1ccc2c(c1)nc([nH]2)N,0,0.6153846153846154,0.0,0.6153846153846154,2 -O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,0,0.6190476190476191,0.0,0.6190476190476191,2 -Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0,0.8333333333333335,0.0,0.8333333333333334,2 -c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,1,0.08500303582270796,0.6927747419550698,0.7777777777777778,8 -C/C(=N\O)/CC,,,,1.0,1 -OCCN(C(=O)Nc1ccccc1)C,0,0.6097197645411637,0.05694690212550288,0.6666666666666666,29 -c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,1,0.0,1.0,1.0,24 -CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,0,0.6153846153846154,0.0,0.6153846153846154,7 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-O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,,,,0.19230769230769232,0 -ClC(Cl)Cl,,,,0.0,0 -CN=C=S,0,0.15238095238095237,0.13333333333333333,0.2857142857142857,2 -CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,0,0.6761727736779938,0.10954151203629192,0.7857142857142857,44 -ClCC#N,,,,0.16666666666666666,0 -CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,1,0.25699054385190295,0.2985650117036527,0.5555555555555556,15 -CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,1,0.04088697235004598,0.4808521580847366,0.5217391304347826,28 -Clc1ccc(cc1)S(=O)(=O)C,0,0.3134952242943119,0.11507620427711664,0.42857142857142855,74 -Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,1,0.0,0.6470588235294119,0.6470588235294118,3 -CCCC(=C)C=O,1,0.257542158733433,0.4091245079332336,0.6666666666666666,8 -CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,0,0.38011255176442366,0.3698874482355764,0.75,8 -CCOc1cccc(c1)N,1,0.23935558112773303,0.5606444188722671,0.8,3 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-OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,0,0.5935558760888678,0.40644412391113216,1.0,6 -CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,1,0.05797155180078598,0.2753617815325473,0.3333333333333333,270 -CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,1,0.12414081485008269,0.3541200547151347,0.4782608695652174,27 -BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,1,0.2095219240621757,0.7904780759378244,1.0,17 -ON=C1CCCCC1,0,0.2222222222222222,0.0,0.2222222222222222,2 -Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,1,0.08215370595382745,0.8178462940461726,0.9,40 -NCCc1c[nH]c2c1cccc2.Cl,0,0.9166666666666667,0.0,0.9166666666666666,2 -CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,1,0.26414092263588695,0.4025257440307797,0.6666666666666666,8 -OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,1,0.12451270811914623,0.4544346603019064,0.5789473684210527,15 -O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,0,0.31705331622768973,0.040089540915167386,0.35714285714285715,8 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-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0,0.8269230769230769,0.0,0.8269230769230769,2 -OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,0,1.0,0.0,1.0,8 -ONc1nc2c(n1C)ccc1c2nc(C)cn1,1,0.19191919191919193,0.36363636363636365,0.5555555555555556,3 -N#N=Nc1nc2c([nH]1)cccc2,1,0.15733501694174087,0.4259983163915925,0.5833333333333334,23 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0,0.75,0.0,1.0,5 -OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,0,0.11411411411411411,0.10810810810810811,0.2222222222222222,2 -C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,0,1.0,0.0,1.0,19 -Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,1,0.21794871794871795,0.782051282051282,1.0,4 -Clc1ccc2c(c1)nc(n2C)N,0,0.3076923076923077,0.3076923076923077,0.6153846153846154,2 -CC(c1ccccc1)CN=N#N,1,0.20204542048935473,0.3812879128439786,0.5833333333333334,21 -[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,,,0.2647058823529412,1 -ClCCCBr,1,0.1177304964539007,0.2156028368794326,0.3333333333333333,18 -CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,0,1.0,0.0,1.0,4 -COc1ccc(cc1)[N+](=O)[O-],1,0.22844500452639888,0.5897368136554192,0.8181818181818182,11 -CCOC(=O)CC(O)C,0,0.3187841546534929,0.09788251201317379,0.4166666666666667,47 -COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,1,0.29956681106297905,0.700433188937021,1.0,5 -COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2 -O=Nc1nccn1C,1,0.07290067967550976,0.20487709810226803,0.2777777777777778,4 -[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,1,0.0,0.625,0.625,5 -OC(=O)c1cccc(c1Cl)Cl,0,0.7,0.0,0.7,2 -COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,1,0.13084465523809174,0.3691553447619083,0.5,137 -c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,1,0.0,0.9,0.9,5 -CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,1,0.0,1.0,1.0,5 -c1ccc2c(n1)c1ncccc1cc2,0,0.4699587416193914,0.38718411552346566,0.8571428571428571,4 -O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,,,,0.19047619047619047,0 -NC[C@]1(C)C[C@H](N)CC(C1)(C)C,,,,1.0,1 -OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,0,0.6186054928225121,0.38139450717748785,1.0,30 -COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,0,0.1964994789794267,0.16350052102057328,0.36,37 -CC(C1CCC2(CC1)OC2)(C)C,0,0.8152096151094578,0.18479038489054228,1.0,15 -CCN(C(=O)N(C)C)N=O,1,0.0,0.5454545454545454,0.5454545454545454,20 -COc1ccc2c(c1)oc(=O)cc2CBr,0,0.3246560253656278,0.27534397463437216,0.6,52 -c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,1,0.07889502017329932,0.46655952528124617,0.5454545454545454,7 -OCCSN=O,,,,0.25,1 -c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,1,0.0,1.0,1.0,19 -CCOC(=O)C[n+]1csc2c1cccc2,0,0.25954479236606254,0.10409157127030111,0.36363636363636365,20 -c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,1,0.3502206519018154,0.4497793480981847,0.8,87 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-OCCOCCO,0,0.6666666666666666,0.3333333333333333,1.0,4 -S(Cc1ccccc1)SCc1ccccc1,0,0.3168737132328961,0.11169771533853246,0.42857142857142855,50 -ClC(=C1C=CC(=O)O1)Cl,1,0.13131313131313133,0.28535353535353536,0.4166666666666667,3 -OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],1,0.3192074344263798,0.6807925655736203,1.0,7 |