diff options
Diffstat (limited to 'models/mutagenicity/crossvalidation/1/test/classification')
| -rw-r--r-- | models/mutagenicity/crossvalidation/1/test/classification | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/1/test/classification b/models/mutagenicity/crossvalidation/1/test/classification deleted file mode 100644 index 00337d7..0000000 --- a/models/mutagenicity/crossvalidation/1/test/classification +++ /dev/null @@ -1,831 +0,0 @@ -OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,0,0.5769230769230769,0.0,0.5769230769230769,5 -CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0,1.0,0.0,1.0,2 -CC(=O)N(c1ccc2c(c1)cccc2)O,1,0.10880553742467251,0.6184671898480548,0.7272727272727273,8 -Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,0,0.46565923783471663,0.2711828674284413,0.7368421052631579,8 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,,,,0.42857142857142855,1 -CCN(C(=O)Cc1ccccc1)CC,0,0.1937994322585465,0.07286723440812021,0.26666666666666666,11 -c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,1,0.0,0.7777777777777779,0.7777777777777778,16 -[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],1,0.08203216854923225,0.6957456092285456,0.7777777777777778,37 -CCBr,,,,0.25,1 -OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,0,0.6289844558565229,0.37101554414347715,1.0,18 -CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,0,0.6,0.0,0.6,4 -ClCC(=O)CCl,0,0.3650306748466257,0.1349693251533742,0.5,3 -O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,0,0.6741694980915754,0.22826952629866853,0.9024390243902439,4 -CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,1,0.0,0.8148148148148148,0.8148148148148148,7 -CCN=NO,1,0.0,0.8333333333333334,0.8333333333333334,4 -Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,1,0.0,0.7857142857142857,0.7857142857142857,4 -CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,0,1.0,0.0,1.0,3 -CC[C@@H](CN)O,1,0.13270142180094785,0.24229857819905212,0.375,5 -BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],1,0.0,0.7058823529411765,0.7058823529411765,2 -ClC(c1ccccc1)C(=O)Cl,1,0.08631211857018307,0.9136878814298168,1.0,6 -CNC(=O)c1cccnc1S(=O)(=O)N,0,0.625,0.0,0.625,11 -[O-][N+](=O)NC(=N)N(N=O)CCCCCC,1,0.0,1.0,1.0,4 -O=C1CCCc2c1ccc1c2ccc2c1cccc2,1,0.12403919890794107,0.5818431540332355,0.7058823529411765,322 -Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,1,0.0,0.75,0.75,10 -ONC(=O)CNC(=O)c1ccccc1,0,0.21535805885114068,0.16925732576424393,0.38461538461538464,17 -OCc1cc2ccccc2c2c1c1ccccc1cc2,0,0.49701649701649697,0.32116532116532115,0.8181818181818182,9 -Oc1ccc2c(c1N=Nc1ccccc1)cccc2,0,0.5750826198355466,0.42491738016445324,1.0,29 -O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.8235294117647058,0.8235294117647058,9 -CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,1,0.0,0.8,0.8,3 -Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,0,0.21621621621621623,0.0,0.21621621621621623,3 -C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,1,0.0,0.7666666666666667,0.7666666666666667,2 -CC(OC(=O)Cc1ccccc1)C,0,0.43802125591567936,0.061978744084320636,0.5,13 -ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4 -NC(=O)Nc1cccc2c1nccc2,1,0.16167444360202404,0.21332555639797599,0.375,122 -OC(=O)[C@H](Br)Cl,,,,0.14285714285714285,0 -OC(=O)C(Cl)(Cl)Cl.[Na+],0,0.8,0.0,0.8,10 -CCOc1ccc(cc1N)NC(=O)C,1,0.23356968443519005,0.43309698223147663,0.6666666666666666,99 -OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0,0.625,0.0,0.625,2 -CS(=O)(=O)O,,,,0.2222222222222222,1 -O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,1,0.16233746990131034,0.36397831957237387,0.5263157894736842,49 -Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,1,0.25482187330806716,0.5451781266919329,0.8,19 -CC(COC(=O)C=C)O,0,0.41297300110791385,0.08702699889208623,0.5,30 -COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0,0.5833333333333334,0.0,0.5833333333333334,4 -C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,1,0.0390496816958719,0.3776169849707948,0.4166666666666667,12 -CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,0,0.23376394320811253,0.18931297986881057,0.4230769230769231,19 -OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],1,0.0,0.9230769230769231,0.9230769230769231,6 -ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,1,0.26666666666666666,0.7333333333333333,1.0,2 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0,0.40432939604311335,0.21471822300450571,0.6190476190476191,6 -NNc1ccccc1[N+](=O)[O-],1,0.0,0.7272727272727273,0.7272727272727273,3 -c1ccc2c(c1)nccc2,1,0.21057543709386112,0.6644245629061388,0.875,22 -COc1ccc2c(c1)[nH]c1c2ccnc1C,1,0.0,0.7058823529411765,0.7058823529411765,3 -OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,0,0.5625,0.0,0.5625,3 -CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,1,0.11515825899580949,0.43484174100419065,0.55,138 -C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,0,0.3901570680628272,0.3298429319371728,0.72,4 -OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,0,0.4309158601458435,0.06908413985415653,0.5,15 -O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,0,0.5232677488490178,0.12673225115098216,0.65,28 -CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,1,0.1884702167822111,0.5258154975035032,0.7142857142857143,78 -CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.875,0.875,11 -COc1ccccc1[N+](=O)[O-],1,0.18224429181362542,0.5677557081863747,0.75,8 -CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,1,0.0,0.7272727272727273,0.7272727272727273,2 -O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,0,0.25006082880487635,0.04026175184028496,0.2903225806451613,7 -C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,0,1.0,0.0,1.0,6 -CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,0,0.875,0.0,0.875,2 -BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,1,0.06889352818371608,0.8311064718162839,0.9,11 -Nc1cccc2c1nccc2,1,0.17732954048773708,0.3940990309408342,0.5714285714285714,245 -CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,1.0,1 -O=C([C@@H]1OC1)NCc1ccccc1,1,0.2755257757852282,0.7244742242147718,1.0,31 -ClC(Br)Br,,,,0.0,0 -c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,1,0.10887499537567978,0.7093068228061385,0.8181818181818182,21 -Cc1cncc(n1)C,0,0.5714285714285714,0.0,0.5714285714285714,2 -CC(CON=O)C,1,0.0,0.4444444444444445,0.4444444444444444,4 -COP(=O)(OC)C,,,,0.21428571428571427,1 -CC(CNc1snc2c1cccc2)C,0,0.6666666666666666,0.0,0.6666666666666666,7 -CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,0,0.3054052051501893,0.19459479484981065,0.5,30 -CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,1,0.23163364472383954,0.32392191083171606,0.5555555555555556,80 -CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,1,0.06084196633719095,0.3558247003294757,0.4166666666666667,155 -Fc1c[nH]c(=O)[nH]c1=O,0,0.30207456004255506,0.050866616428033154,0.35294117647058826,5 -Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,0,0.2867209865668355,0.23179753195168298,0.5185185185185185,3 -NCCS(=O)(=O)O,0,0.4444444444444444,0.0,0.4444444444444444,2 -CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0,0.4668435013262599,0.3793103448275862,0.8461538461538461,2 -O=C/C(=C(/C(=O)O)\Cl)/Cl,1,0.041842142703319624,0.32179422093304405,0.36363636363636365,16 -c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,1,0.0,1.0,1.0,5 -c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,1,0.21228781352926274,0.4877121864707372,0.7,4 -Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,1,0.1500397983550013,0.8499602016449986,1.0,35 -COC(=O)c1ccc(cc1)C,0,0.6666666666666666,0.0,0.6666666666666666,2 -c1ccc2c(c1)Oc1c(O2)cccc1,0,0.3280139520771322,0.27198604792286774,0.6,47 -O=CC(C)C,0,0.42857142857142855,0.0,0.42857142857142855,2 -[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,1,0.058552453239360265,0.5843046896177827,0.6428571428571429,11 -Cc1cc2ccccc2c(c1)C,1,0.21791279004595898,0.6820872099540412,0.9,22 -Nc1cc(N)c(cc1N=Nc1cccnc1)C,1,0.0,0.5882352941176471,0.5882352941176471,4 -C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,,,,0.16129032258064516,0 -CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,1,0.1659997713501772,0.2090002286498228,0.375,4 -Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,1,0.07223811595348918,0.6610952173798441,0.7333333333333333,9 -O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,1,0.32608695652173914,0.3557312252964427,0.6818181818181818,2 -CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,1,0.16608005614927338,0.27391994385072665,0.44,16 -S=P(N1CC1)(N1CC1)N1CC1,,,,0.42857142857142855,1 -OC(=O)CS.[Na+],0,0.8,0.0,0.8,10 -N[C@@H]1CCC[C@H](C1)N,0,1.0,0.0,1.0,2 -c1scc(n1)c1nc2c([nH]1)cccc2,1,0.13045836550549106,0.1552559202087946,1.0,14 -[O-][N+](=O)c1cc2ccccc2c2c1cccc2,1,0.033289010523904025,0.8758018985670051,0.9090909090909091,80 -COC(=O)N,1,0.0,0.375,0.375,4 -COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],1,0.3411497730711044,0.6588502269288956,1.0,5 -Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,1,0.0,1.0,1.0,13 -CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,1,0.0,0.7142857142857143,0.7142857142857143,4 -[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,1,0.0,0.5384615384615384,0.5384615384615384,5 -CCOP(=S)(SCSC(C)(C)C)OCC,0,0.5454545454545454,0.0,0.5454545454545454,2 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0,0.6363636363636364,0.0,0.6363636363636364,4 -O=C1CC=C(O1)C,,,,0.2727272727272727,1 -CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,0,0.7391811503345407,0.2608188496654592,1.0,17 -OC1CC[N+](CC1)(C)C.[Cl-],0,0.4444444444444444,0.0,0.4444444444444444,5 -COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,0,0.7297297297297297,0.0,0.7297297297297297,2 -c1ccc(cc1)NN=Nc1ccccc1,1,0.08522922505879958,0.45323231340273884,0.5384615384615384,65 -Cc1cccc2c1cccc2,1,0.2406793176313216,0.7593206823686783,1.0,37 -CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,1,0.0,0.7857142857142857,0.7857142857142857,7 -O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,,,,0.45454545454545453,1 -CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,0,0.39473684210526316,0.0,0.39473684210526316,8 -[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],1,0.013268080928997623,0.9867319190710024,1.0,74 -OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,0,1.0,0.0,1.0,4 -Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,1,0.0,0.7222222222222222,0.7222222222222222,2 -Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2 -ClC(=C)C=O,1,0.05357142857142857,0.32142857142857145,0.375,5 -CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,1,0.15419371015806577,0.45691740095304534,0.6111111111111112,4 -CC(N=C=NC(C)C)C,,,,0.2857142857142857,1 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,,,,1.0,1 -OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,0,0.7727272727272727,0.0,0.7727272727272727,2 -Clc1ccc(cc1)C(=O)Cl,1,0.0,0.8,0.8,5 -CCCCOCCOCCSC#N,0,0.46257380650589563,0.08288073894864972,0.5454545454545454,27 -CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,0,0.8636363636363636,0.0,0.8636363636363636,4 -CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,0,0.3333333333333333,0.0,0.3333333333333333,6 -OC(=O)C(CCS(=O)(=N)C)N,0,0.7301465929914149,0.269853407008585,1.0,28 -CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,0,0.8840934864502001,0.11590651354979992,1.0,9 -COc1ccc(c(c1)OC)N.Cl,1,0.0,0.8999999999999999,0.9,7 -[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,1,0.023928289358454893,0.8851626197324542,0.9090909090909091,67 -CNC(=O)N(C(=O)C)O,0,0.35590778097982706,0.1440922190201729,0.5,8 -O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],1,0.0,0.6111111111111112,0.6111111111111112,7 -C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,1,0.0,1.0,1.0,3 -CC1CCN(CC1)N=O,1,0.024767879563747118,0.47523212043625285,0.5,62 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-Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,0.7142857142857143,0.7142857142857143,9 -O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],1,0.09256197299826631,0.9074380270017337,1.0,328 -CCc1ccc(cc1)C,0,0.5714285714285714,0.0,0.5714285714285714,2 -CCC(OS(=O)(=O)C)C,1,0.0,1.0,1.0,2 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,0,0.9090909090909091,0.0,0.9090909090909091,14 -FC(Br)(Cl)F,,,,0.0,0 -C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,0,1.0,0.0,1.0,19 -c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,1,0.08975823202416393,0.1683062841048683,0.25806451612903225,17 -CCCCCCCCCC[C@@H]1OC1,0,0.875,0.125,1.0,10 -O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,1,0.0,0.75,0.75,21 -CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0,0.8241775622100379,0.17582243778996204,1.0,4 -Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,1,0.08387380455095086,0.9161261954490492,1.0,31 -Nc1ccc2c(c1N=Nc1ccccc1)cccc2,1,0.2830188679245283,0.7169811320754716,1.0,5 -[O-][n+]1cccc2c1c(O)ccc2,1,0.19314036050694128,0.3453211779545972,0.5384615384615384,74 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-O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,1,0.0,0.7368421052631579,0.7368421052631579,4 -ONc1nc(N)nc2c1nc[nH]2,1,0.0,1.0,1.0,3 -CC(Nc1nc(O)nc(n1)O)(C)C,0,0.6363636363636364,0.0,0.6363636363636364,2 -O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,1,0.15071054437641834,0.2778608841950102,0.42857142857142855,14 -CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,0,0.4740912087013656,0.05532055600451675,0.5294117647058824,7 -CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,,,0.18518518518518517,0 -C=C1CC(=O)O1,,,,0.3,1 -ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,1,0.09828476849632514,0.3302866600751034,0.42857142857142855,22 -Nc1c2ccccc2nc2c1cccc2,1,0.0,0.8,0.8,14 -CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,1,0.0,1.0,1.0,2 -CCOP(=S)(OP(=S)(OCC)OCC)OCC,0,0.3421844117899802,0.10226003265446419,0.4444444444444444,9 -CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,1,0.0,1.0,1.0,5 -Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0,0.8672566371681415,0.1327433628318584,1.0,3 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-Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,0,0.2796280892437938,0.12037191075620624,0.4,11 -CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,0,0.4,0.0,0.4,10 -BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,1,0.0,1.0,1.0,3 -O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,1,0.10822885797638648,0.3008620511145227,0.4090909090909091,10 -BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,1,0.05242896425297892,0.6975710357470211,0.75,13 -COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,1,0.17730020147750167,0.8226997985224984,1.0,6 -C[C@@H](ON=O)CC,1,0.0,0.4,0.4,2 -OC(=O)CCN=N#N,1,0.10398290193682438,0.25965346169953923,0.36363636363636365,19 -BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,1,0.05242896425297892,0.6975710357470211,0.75,13 -[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],1,0.17790984625783532,0.8220901537421645,1.0,9 -ONc1ccc2c(n1)n1cccc(c1n2)C,1,0.0,0.55,0.55,8 -Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,0,0.17972842040315923,0.13277157959684077,0.3125,7 -ClCC(=O)Nc1snc2c1cccc2,0,0.3839214534469013,0.2827452132197653,0.6666666666666666,10 -OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,1,0.07692307692307691,0.17307692307692307,0.25,3 -ONC(=O)c1ccccc1O,1,0.20409530467202613,0.3792380286613072,0.5833333333333334,3 -OC(=O)CCCc1c[nH]c2c1cccc2,1,0.2642751163926562,0.2651366483132262,0.5294117647058824,110 -Fc1ccc2c(c1)c1ncccc1cc2,1,0.04793879243465932,0.5674458229499562,0.6153846153846154,12 -CCN(C(=N)N[N+](=O)[O-])N=O,1,0.0,0.6428571428571429,0.6428571428571429,5 -C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,0,0.5403898915574928,0.15526228235555062,0.6956521739130435,4 -Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,0,0.4070470290571324,0.0474984254883221,0.45454545454545453,32 -Br[C@H](CBr)COC(=O)C=C,0,0.3178317315985228,0.1821682684014772,0.5,36 -C=CC(=O)OCCCCCOC(=O)C=C,0,1.0,0.0,1.0,6 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0,0.5837725489701778,0.3606718954742665,0.9444444444444444,12 -COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,1,0.0,1.0,1.0,7 -C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,0,0.5370144819793967,0.0945644653890243,0.631578947368421,7 -ClCc1ccc(cc1)F,1,0.24210447641339758,0.32932409501517373,0.5714285714285714,43 -CC(=O)Nc1cccc(c1C(=O)O)N,1,0.21480834048830463,0.28519165951169534,0.5,107 -CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,1,0.20084225189745167,0.25370320264800283,0.45454545454545453,15 -CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,0,1.0,0.0,1.0,4 -N#CCCNCCC#N,0,0.42857142857142855,0.0,0.42857142857142855,6 -O1Cc2c(C1)cccc2,0,0.45682465327642285,0.2098420133902437,0.6666666666666666,64 -CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,1,0.10661609776654024,0.8933839022334598,1.0,8 -NNC(=O)c1ccncc1,0,0.2727272727272727,0.0,0.2727272727272727,5 -OCC(CO)O,0,0.6,0.0,0.6,2 -[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],1,0.029634460312333005,0.8870322063543337,0.9166666666666666,95 -COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,0,0.7407407407407407,0.0,0.7407407407407407,3 -N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0,0.6363636363636364,0.0,0.6363636363636364,4 -COc1cc(ccc1N)c1ccc(c(c1)OC)N,1,0.0,0.9,0.9,4 -CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,1,0.33916772030124787,0.6608322796987521,1.0,11 -CCOc1ccc(cc1)NC(=O)C[C@H](O)C,0,0.33453535436165116,0.2904646456383489,0.625,52 -ClC(C[C@@H]1OC1)(Cl)Cl,1,0.11624557794113956,0.312325850630289,0.42857142857142855,32 -Oc1ccc(c(c1)Cl)Cl,0,0.6666666666666666,0.0,0.6666666666666666,3 -CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,0,0.24829966760419334,0.1607912414867158,0.4090909090909091,6 -N#Cc1ccccc1,0,0.8333333333333334,0.0,0.8333333333333334,3 -OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,0,0.7425742574257426,0.2574257425742574,1.0,3 -CCOCOCC,0,0.27069689336691855,0.12930310663308145,0.4,9 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-O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,1,0.07755013186945285,0.6724498681305472,0.75,30 -COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,1,0.0,0.8695652173913043,0.8695652173913043,13 -CCCc1cc(O)nc(n1)S,0,0.5384615384615384,0.0,0.5384615384615384,2 -Cc1cccc(c1)C,0,0.8333333333333334,0.0,0.8333333333333334,6 -CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],0,0.29051398384447724,0.18774688572074014,0.4782608695652174,34 -O=NN1CCC[C@@H](C1)C,1,0.007715711574595044,0.5478398439809605,0.5555555555555556,60 -O=CNc1ccccc1,1,0.22462918577914234,0.27537081422085763,0.5,37 -COC(=O)C(=C)C,0,0.43411353614037734,0.1214420194151783,0.5555555555555556,34 -NCCN,1,0.24137931034482754,0.2586206896551724,0.5,9 -C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0,1.0,0.0,1.0,5 -[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],1,0.029634460312333005,0.8870322063543337,0.9166666666666666,95 -CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,0,1.0,0.0,1.0,7 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-CO[P@](=O)(NC(=O)C)SC,,,,1.0,1 -COc1ccc(cc1)CC[C@@H]1OC1,1,0.0,1.0,1.0,6 -Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,1,0.09810686387155976,0.17462040885571295,0.2727272727272727,6 -[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,1,0.031043525463943403,0.8151103206899027,0.8461538461538461,23 -COP(=O)OC,,,,0.14285714285714285,0 -O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,1,0.13066843829614339,0.2377526143354355,0.3684210526315789,15 -CCCON=O,1,0.0,0.625,0.625,2 -Nc1ccc(c(c1)Cl)Cl,1,0.2844036697247706,0.382262996941896,0.6666666666666666,5 -CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,1,0.3631242297987207,0.6368757702012793,1.0,12 -Oc1cc(Cl)c(cc1Cl)O,0,0.7142857142857143,0.0,0.7142857142857143,2 -OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,0,0.6267873005428525,0.33321269945714754,0.96,5 -CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,0,0.6086956521739131,0.0,0.6086956521739131,5 |