diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/3/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/3/test/predictions | 1644 |
1 files changed, 822 insertions, 822 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/3/test/predictions b/models/mutagenicity-mp2d/crossvalidation/3/test/predictions index 28ed1f1..599fdc4 100644 --- a/models/mutagenicity-mp2d/crossvalidation/3/test/predictions +++ b/models/mutagenicity-mp2d/crossvalidation/3/test/predictions @@ -1,831 +1,831 @@ -Nc1ccc(cc1)C(=O)N,,1,0.1646652655873333,0.3908902899682223,0.5555555555555556,125 -O=CN(c1cccc(c1)Cl)O,,0,0.4049460169244236,0.3450539830755763,0.75,4 -Cc1cc(nc(n1)N)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,2 -Brc1cccc(c1)[N+](=O)[O-],,1,0.15649200136793706,0.643507998632063,0.8,5 -OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.04927044753862309,0.7126343143661388,0.7619047619047619,65 -CC(NCC(c1ccc(c(c1)O)O)O)C,,0,0.6428571428571429,0.0,0.6428571428571429,3 -COC(C)(C)C,,1,0.17777777777777778,0.2507936507936508,0.42857142857142855,11 -CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,,1,0.14432042883784568,0.6451532553726806,0.7894736842105263,10 -ClCC(=O)c1ccc(cc1Cl)Cl,,0,0.3256872257558521,0.10288420281557642,0.42857142857142855,58 -[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.03890348668556109,0.870187422405348,0.9090909090909091,90 -CCS,,,,,0.16666666666666666,0 -Oc1nncc2c1cccc2,,0,0.5833333333333334,0.0,0.5833333333333334,2 -O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.17328834585686007,0.2017116541431399,0.375,81 -OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.7774160591711509,0.0559172741621824,0.8333333333333334,11 -CC([N+](=O)[O-])(C)C,,1,0.08225108225108226,0.20346320346320346,0.2857142857142857,14 -ClCc1ccc(cc1)[N+](=O)[O-],,1,0.14217801506618885,0.6760038031156295,0.8181818181818182,5 -Clc1c(Cl)cccc1Cl,,0,0.8000000000000002,0.0,0.8,2 -Clc1c(O)cccc1Cl,,0,0.50294901568084,0.16371765098582666,0.6666666666666666,118 -Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,,1,0.12984336356141798,0.6883384546204002,0.8181818181818182,6 -Fc1ccc(c2c1nccc2)F,,1,0.0,0.6666666666666666,0.6666666666666666,4 -CC/C=C\C#N,,0,0.21727322107550245,0.06844106463878327,0.2857142857142857,4 -Oc1ccc(cc1)c1ccc(cc1)O,,1,0.2192738539763248,0.6140594793570086,0.8333333333333334,8 -OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.53125,0.0,0.53125,6 -O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.18126722558217656,0.36418731987236885,0.5454545454545454,53 -OCCc1ccc(cc1)[N+](=O)[O-],,1,0.20143884892086333,0.4139457664637521,0.6153846153846154,3 -CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,,0,0.38461538461538464,0.0,0.38461538461538464,2 -O=C/C=C\c1ccccc1OC,,0,0.26825396076925806,0.23174603923074194,0.5,67 -BrCC(=O)c1ccccc1,,0,0.4693106704438149,0.3084671073339628,0.7777777777777778,3 -CCNc1nc(N)nc(n1)Cl,,0,0.8,0.0,0.8,6 -CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,,,,,0.19444444444444445,0 -Nc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.6842105263157895,0.6842105263157895,2 -CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,,1,0.17857142857142858,0.19179894179894177,0.37037037037037035,2 -Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,,1,0.1385948186409799,0.5537128736667125,0.6923076923076923,28 -OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,,0,0.631578947368421,0.0,0.631578947368421,2 -O=Cc1ccccc1,,0,0.625,0.0,0.625,2 -OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,,1,0.023986538003552327,0.2863582895826546,0.3103448275862069,49 -CC(Cc1nccs1)C,,,,,0.16666666666666666,0 -Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,,0,0.7500000000000001,0.0,0.75,2 -CCC(=O)O.[Na+],,0,0.7746905854540398,0.02530941454596023,0.8,27 -N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CCOc1nc(NC)nc(n1)N,,0,0.7272727272727273,0.0,0.7272727272727273,2 -O=Nc1ccc(cc1)Oc1ccccc1,,1,0.14680771759973538,0.3531922824002646,0.5,62 -N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,,1,0.09251899882043318,0.8122429059414715,0.9047619047619048,13 -ClC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,3 -CCCCN(N=O)CCCC,,1,0.0,0.8750000000000001,0.875,17 -[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,,1,0.0,1.0,1.0,8 -Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],,1,0.3583617747440273,0.6416382252559727,1.0,4 -N[C@H](C(=O)O)CSCc1ccccc1,,0,0.22529803626510034,0.19136863040156635,0.4166666666666667,43 -CCN(C(=S)SCC(=C)Cl)CC,,0,0.3333333333333333,0.0,0.3333333333333333,2 -Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.03511953649644531,0.783062281685373,0.8181818181818182,42 -CN(C(=O)Nc1ccc(cc1)Cl)C,,0,0.6564465408805032,0.1768867924528302,0.8333333333333334,5 -O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,1.0,1.0,9 -OC1C2OC2c2c(C1O)c1cccnc1cc2,,1,0.3578392094017094,0.6421607905982907,1.0,13 -O=CN(C(=O)N(C)C)C,,,,,0.21428571428571427,1 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,,0,0.68,0.0,0.68,5 -Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,,1,0.15163801492053197,0.5358619850794681,0.6875,4 -CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,,0,0.6428571428571429,0.0,0.6428571428571429,3 -OCCN(N=O)CC,,1,0.0,0.7500000000000001,0.75,3 -O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.03487695357783319,0.6493335727379563,0.6842105263157895,19 -Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,,1,0.0,0.42857142857142855,0.42857142857142855,4 -ClCCNCCCNc1c2ccccc2nc2c1cccc2,,1,0.0,0.8823529411764706,0.8823529411764706,13 -Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,,1,0.0,1.0,1.0,16 -ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],,1,0.08983513447035715,0.5101648655296429,0.6,387 -OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,,1,0.0,0.7619047619047619,0.7619047619047619,4 -O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,,,,,0.45454545454545453,1 -COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,0.9189215086496009,0.08107849135039913,1.0,8 -NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,,0,0.6619718309859155,0.33802816901408456,1.0,4 -CN1CCNCC1,,0,0.4344683445092745,0.1655316554907254,0.6,14 -O=C(c1cnccc1C(F)(F)F)NCC(=O)O,,0,0.6111111111111112,0.0,0.6111111111111112,3 -CSCCl,,,,,0.1111111111111111,0 -C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,,0,1.0,0.0,1.0,6 -COc1cccc(c1)N,,1,0.08093903293622984,0.6190609670637701,0.7,8 -OCCCCO,,0,0.4069938298965634,0.1930061701034365,0.6,26 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,,0,0.7619047619047619,0.0,0.7619047619047619,2 -CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,,0,0.7184289499558957,0.23157105004410425,0.95,11 -Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.17803962982519528,0.6219603701748049,0.8,11 -C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,0.8260869565217391,0.0,0.8260869565217391,5 -CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.48557225787400515,0.47596620366445647,0.9615384615384616,104 -[O-][N+](=O)c1ccc2c(c1)CC=C2,,1,0.07050733681737309,0.3580640917540554,0.42857142857142855,445 -OC(=O)C(CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2 -C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,,1,0.061777189660925984,0.3927682648845286,0.45454545454545453,48 -CC1CS1,,,,,1.0,1 -Nc1nnc(s1)S,,,,,0.15789473684210525,0 -ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,,1,0.0485217966321445,0.7014782033678557,0.75,129 -Cc1ccc(c(c1)N)[N+](=O)[O-],,1,0.23655652558293735,0.7634434744170626,1.0,12 -N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,,0,0.65,0.35000000000000003,1.0,2 -CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,,0,0.9522892894383399,0.047710710561660104,1.0,19 -O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,,1,0.12935866764525608,0.7039746656880772,0.8333333333333334,24 -CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,8 -CCOC(=O)C(Br)C,,0,0.3151942329041528,0.11337719566727568,0.42857142857142855,33 -COc1ccc2c(c1)nc(n2C)N,,0,0.4641350210970464,0.20253164556962025,0.6666666666666666,3 -OCCOCCOCC,,0,0.6363636363636364,0.36363636363636365,1.0,5 -CC(OC1OC(=O)C(=C1Cl)Cl)C,,1,0.0,0.5384615384615384,0.5384615384615384,2 -COc1cc(N)c(cc1N)OC,,1,0.0,0.75,0.75,3 -OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,2 -ClCc1ccc(cc1)C,,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2 -CC(COC(=O)Cc1ccccc1)C,,0,0.42648691279871564,0.0350515487397459,0.46153846153846156,10 -CN(c1ccc(cc1)N(C)C)C,,0,0.47241379310344833,0.3275862068965517,0.8,7 -OC(=O)Cc1ccccc1Cl,,0,0.4261271391948169,0.11932740625972856,0.5454545454545454,65 +ON(c1ccc(cc1)Br)C(=O)C,,0,0.48418972332015814,0.15217391304347827,0.6363636363636364,4 +COC(=O)C(Cl)C,,0,0.25978890023833845,0.0735444330949949,0.3333333333333333,8 +ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.11829025372360907,0.8817097462763909,1.0,28 +N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,,1,0.0,1.0,1.0,8 +O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,,0,0.2915094063262937,0.25394513912825173,0.5454545454545454,27 +Cc1ccccc1Cl,,0,0.3226714888733917,0.17732851112660825,0.5,189 +CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,3 +Sc1nc2c(s1)cccc2,,0,0.4124316193402416,0.2239320170233947,0.6363636363636364,11 +CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,,0,0.9532526623935843,0.04674733760641567,1.0,15 +O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,,0,0.34615384615384615,0.0,0.34615384615384615,5 +O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.2257493360313646,0.7742506639686354,1.0,9 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,,0,0.47368421052631576,0.0,0.47368421052631576,4 +CCc1ccc(nc1)C(F)(F)F,,0,0.5465546257521081,0.03677870758122533,0.5833333333333334,10 +Oc1nc(Cl)nc(n1)Cl,,,,,0.2222222222222222,1 +CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,,1,0.0,1.0,1.0,4 +Fc1c(N)cc(c(c1Cl)F)Cl,,0,0.1996661884793644,0.11283381152063564,0.3125,13 +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,,1,0.10429037313116768,0.8957096268688324,1.0,8 +[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0345710731741204,0.9654289268258797,1.0,77 +NCCc1c[nH]cn1,,0,0.4,0.0,0.4,2 +O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2 +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.11237151003233653,0.6654062677454412,0.7777777777777778,27 +O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3 +CNc1ccc2c(c1C)ncc(n2)C,,1,0.13649656011764907,0.863503439882351,1.0,6 +Nc1ccc(cc1)c1ccccc1,,1,0.13996067570138904,0.717182181441468,0.8571428571428571,24 +BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,,1,0.0,0.8888888888888888,0.8888888888888888,8 +O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,4 +O=C1C(=O)c2c3c1cccc3ccc2,,0,0.49059829059829063,0.2094017094017094,0.7,3 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-CC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5452514072721741,0.14224859272782595,0.6875,5 -BrCCBr,,1,0.08333333333333333,0.16666666666666666,0.25,3 -C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,,0,0.7692307692307693,0.0,0.7692307692307693,7 -Nc1sc2c(n1)c(Cl)ccc2,,1,0.25537663375868,0.28308490470285846,0.5384615384615384,16 -CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,,0,1.0,0.0,1.0,2 -CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,,0,1.0,0.0,1.0,15 -O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,,1,0.0,0.875,0.875,9 -CCP(=O)(OCC)OCC,,,,,0.21052631578947367,1 -O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],,0,0.4953823804088409,0.43795095292449243,0.9333333333333333,3 -N=c1nc[nH][nH]1,,,,,0.2857142857142857,1 -OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.0,0.8831168831168832,0.8831168831168831,9 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-ClCCN(c1ccc(cc1)C)CCCl,,1,0.19369201229923444,0.30630798770076556,0.5,104 -C1CCCCC[C@H]2[C@H](CCCC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7 -[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.09606777304741772,0.5289322269525824,0.625,382 -COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],,0,0.55,0.0,0.55,16 -CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,,0,0.4609890336853345,0.03901096631466548,0.5,27 -Oc1ccccc1/C=N/c1snc2c1cccc2,,1,0.19484395613902283,0.5698619262139183,0.7647058823529411,4 -COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,19 -COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,,1,0.08184944092941335,0.25148389240392,0.3333333333333333,45 -Oc1ccc(c2c1c(O)c1ccccc1c2O)O,,1,0.3543595679012346,0.3956404320987654,0.75,9 -Oc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.29022781062115066,0.5986610782677383,0.8888888888888888,23 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-[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],,1,0.0,0.8571428571428572,0.8571428571428571,10 -COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,,1,0.21138900664123217,0.5981348028825774,0.8095238095238095,4 -CC(CCOC(=O)/C=C\c1ccccc1)C,,0,0.34636567470782065,0.09113432529217938,0.4375,46 -O=NN1CCO[C@H](C1)O,,1,0.0,0.5,0.5,26 -OCc1ccc(o1)C=O,,0,0.3241430700447093,0.22131147540983603,0.5454545454545454,4 -CCN(c1ccc(c(c1)O)N=O)CC,,0,0.5538461538461539,0.3692307692307692,0.9230769230769231,2 -OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,,0,0.8888888888888888,0.0,0.8888888888888888,3 -BrCCOC(=O)C(C(C(=O)OCCBr)O)O,,1,0.11417816813048932,0.522185468233147,0.6363636363636364,5 -CCCCCCOC[C@H]1CO1,,1,0.42105263157894735,0.5789473684210525,1.0,5 -[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,,1,0.0,0.75,0.75,5 -O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,,1,0.19267909274646305,0.807320907253537,1.0,5 -CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,,0,0.6,0.0,0.6,2 -C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,,0,0.96,0.0,0.96,4 -C1CCOCO1,,0,0.2588235294117648,0.14117647058823532,0.4,3 -O=S1CCOC(=C1C(=O)N)C,,,,,0.14285714285714285,0 -CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,,1,0.009109554722127145,0.3593114979094517,0.3684210526315789,40 -COc1ccc(cc1)CN(N=O)C,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2 -OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,,0,0.6,0.0,0.6,3 -C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.42857142857142855,0.5714285714285714,1.0,2 -C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,,1,0.0,0.9444444444444443,0.9444444444444444,18 -C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.5604965910247278,0.4395034089752722,1.0,4 -ClC(=O)c1ccccc1C,,1,0.0,0.5833333333333334,0.5833333333333334,2 -CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,,0,0.25528064536101,0.0629011728208082,0.3181818181818182,28 -COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,,0,0.2092544459424342,0.12407888739089912,0.3333333333333333,37 -OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,,0,0.8,0.0,0.8,4 -ClC(C(=O)C(Cl)(Cl)Cl)Cl,,1,0.0,0.4285714285714285,0.42857142857142855,3 -CC(=O)c1ccc2c(c1)cccc2,,1,0.22412105652550715,0.4425456101411594,0.6666666666666666,210 -Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.7368421052631579,0.7368421052631579,9 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,0.65,0.0,0.65,2 -C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,,0,0.5454545454545454,0.0,0.5454545454545454,3 -COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,,1,0.04912880458756065,0.19087119541243933,0.24,5 -CCCCCCCCn1sccc1=O,,0,0.2765726681127983,0.017544978946025268,0.29411764705882354,21 -N#CC(=Cc1ccccc1Cl)C#N,,0,0.3725733866302694,0.12742661336973063,0.5,37 -O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,,1,0.16642886931653456,0.1972074943198291,0.36363636363636365,17 -CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.36,0.36,48 -CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,,1,0.0,0.5652173913043478,0.5652173913043478,7 -O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.18533212669046065,0.8146678733095393,1.0,32 +ONc1ccc(cc1)Cl,,0,0.2536843144380961,0.2463156855619039,0.5,100 +ClCC(=O)N(c1snc2c1cccc2)C,,1,0.25050064949123185,0.43699935050876815,0.6875,3 +O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,,1,0.26227674228569203,0.42522325771430797,0.6875,5 +OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.24041242114367697,0.5595875788563232,0.8,20 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,,0,0.25763629343936695,0.07569703989396634,0.3333333333333333,12 +C=CC(=O)NCNC(=O)C=C,,0,0.3952386316698584,0.04920581277458601,0.4444444444444444,7 +C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,1,0.16146869358845992,0.40995987784011145,0.5714285714285714,17 +Oc1ccc(c(c1)C)Cl,,0,0.4102406350887011,0.08975936491129889,0.5,80 +OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,,,,,0.3,1 +CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,2 +COP(=S)(OC)OC,,0,0.24898710865561693,0.15101289134438306,0.4,7 +BrCCOC(=O)CC(C(=O)OCCBr)O,,1,0.15937992006782123,0.47698371629581504,0.6363636363636364,6 +Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,,0,0.19423487352884264,0.09147941218544305,0.2857142857142857,29 +O=NN(C(=O)N)CC(=O)O,,1,0.034230991272455595,0.4273074702660059,0.46153846153846156,13 +C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,,1,0.013016532102478785,0.4244834678975212,0.4375,26 +Nc1nc2c(n1C)cc1c(n2)nccc1,,1,0.10246604790307408,0.4238497415706101,0.5263157894736842,18 +Nc1ccnc2c1cccc2,,1,0.21913043478260869,0.5308695652173914,0.75,3 +ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,,0,0.4115751000882603,0.03286934435618417,0.4444444444444444,10 +Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.8181818181818181,0.8181818181818182,8 +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,,0,0.37325535384541597,0.2517446461545841,0.625,6 +O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,,0,0.17171334248412717,0.1140009432301585,0.2857142857142857,10 +O=S1(=O)CCCO1,,1,0.0,0.6249999999999999,0.625,5 +COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,,,,,1.0,1 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,,1,0.22589702981840792,0.6074363035149254,0.8333333333333334,6 +[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,,1,0.0,0.6363636363636364,0.6363636363636364,2 +Nc1cccc(c1C)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,4 +ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,,,,,0.14285714285714285,0 +Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.7499999999999999,0.75,9 +c1ncn[nH]1,,0,0.2229965156794425,0.0627177700348432,0.2857142857142857,5 +c1ccc(cc1)Cc1ccccc1OCC1CO1,,1,0.0,1.0,1.0,5 +N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,,1,0.17291137776124288,0.5604219555720904,0.7333333333333333,49 +COc1c2oc(=O)ccc2cc2c1occ2,,0,0.6224920307519219,0.127507969248078,0.75,6 +NC(C(=O)O)CSCCCl,,1,0.46872831928056463,0.5312716807194354,1.0,48 +CCCCCCCCCCCl,,0,1.0,0.0,1.0,2 +OC(=O)c1ccccc1O.[Na+],,0,0.8888888888888888,0.0,0.8888888888888888,2 +[O-][N+](=O)CCC(=O)O,,0,0.2947969378487089,0.03853639548462436,0.3333333333333333,10 +O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.06938180827932162,0.3306181917206784,0.4,322 +Nc1ccc(cc1)Sc1ccccc1,,1,0.24812030075187969,0.6090225563909775,0.8571428571428571,3 +OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,,0,0.1452992706268975,0.09608003971793012,0.2413793103448276,15 +c1cnc2c(c1)C1OC1C=C2,,0,0.3555555555555555,0.17777777777777776,0.5333333333333333,3 +O=C1c2ccccc2-c2c3c1cccc3ccc2,,0,0.52522042323057,0.47477957676943,1.0,16 +O=NN1CCC(=O)NC1=O,,1,0.04273001904350835,0.4572699809564917,0.5,18 Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,,1,0.0,0.6923076923076923,0.6923076923076923,2 -Cn1cnc(c1c1ccccc1)[N+](=O)[O-],,1,0.0,0.5333333333333333,0.5333333333333333,2 -ClC(C(=CC(=O)O)C(Cl)Cl)Cl,,0,0.19554876974572788,0.1680875938906358,0.36363636363636365,9 -CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],,0,0.4523818219385616,0.047618178061438414,0.5,79 -NC(=O)C[C@H]1CO1,,0,0.21548821548821548,0.11784511784511784,0.3333333333333333,8 -OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,,1,0.2178343949044586,0.3821656050955414,0.6,3 -COC(=O)c1ccc(cc1)CN(N=O)C,,0,0.28061940261282736,0.21938059738717264,0.5,35 -CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,0.9375,0.9375,8 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,,0,0.45646946568031277,0.16257815336730627,0.6190476190476191,5 -c1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.30825549103761674,0.6917445089623834,1.0,10 -[O-][N+](=O)c1cccc(c1N)N,,1,0.18242530319393238,0.7064635856949564,0.8888888888888888,11 -Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,,0,0.40270501443387147,0.0972949855661285,0.5,10 -O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,,1,0.2564786461993697,0.28897589925517575,0.5454545454545454,30 -Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,,0,0.2964259497781751,0.24524071688849156,0.5416666666666666,39 -CC(OC)CCO,,0,0.318241469816273,0.09842519685039372,0.4166666666666667,11 -Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,,0,0.5984504512544763,0.12568747978000647,0.7241379310344828,4 -CC(COS(=O)(=O)c1ccccc1)C,,0,0.3666666666666667,0.3,0.6666666666666666,2 -COc1ccc(cc1)C=C,,0,0.5833333333333334,0.0,0.5833333333333334,2 -OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,,0,0.4596931618842866,0.08316398097285621,0.5428571428571428,7 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.18805883815139196,0.811941161848608,1.0,225 -ONc1ccc(cc1)c1ccccc1,,1,0.17628644405681534,0.6987135559431845,0.875,6 -Clc1ccc(c(c1)Cl)Cl,,0,0.6666666666666665,0.0,0.6666666666666666,5 -[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,,1,0.032824843558869055,0.8133290025949771,0.8461538461538461,22 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3 -COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,,1,0.07590437096377688,0.6740956290362232,0.75,10 -BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.9,0.9,9 -[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,,0,0.7159496479886864,0.11738368534464687,0.8333333333333334,6 -[O-][N+](=O)c1ccc(c(c1)N)O,,1,0.16421639736401153,0.5857836026359884,0.75,13 -CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.5921370359191065,0.2828629640808934,0.875,6 -CCCCCCC(=O)OCC,,0,0.8659762412427656,0.13402375875723424,1.0,7 -COc1cc(N)cc(c1N)OC,,1,0.05508752931550931,0.6115791373511574,0.6666666666666666,36 -C(C[C@@H]1OC1)CC[C@@H]1OC1,,0,0.5991124260355031,0.2008875739644971,0.8,12 -Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,,1,0.2726927613524999,0.5398072386475,0.8125,20 -CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,,1,0.0,0.7058823529411765,0.7058823529411765,4 -C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,,1,0.2556063525875647,0.7443936474124353,1.0,9 -c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,,1,0.09072027289995899,0.48070829852861235,0.5714285714285714,282 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-OCNC(=O)C=C,,0,0.2872975277067349,0.15714691673770959,0.4444444444444444,6 -Oc1nc(Cl)nc(n1)Cl,,,,,0.2222222222222222,1 -COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,,1,0.0,0.5833333333333334,0.5833333333333334,2 -OCCCNP(=O)(N(CCCl)CCCl)O,,1,0.0,0.75,0.75,2 -ONc1ccc2-c3c(Cc2c1)cccc3,,1,0.10348377453130729,0.44197077092323817,0.5454545454545454,209 -CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,,,,,1.0,1 -O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3 -[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,,0,0.5909090909090909,0.0,0.5909090909090909,9 -CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,,0,0.30717186921976547,0.13032813078023456,0.4375,26 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-[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.01922152679327765,0.7307784732067224,0.75,38 -Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,,0,0.4544172711756266,0.09558272882437349,0.55,53 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,,0,0.5862068965517241,0.0,0.5862068965517241,3 -[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.1630773486593394,0.8369226513406607,1.0,11 -CCCCOS(=O)(=O)C,,1,0.0,0.7500000000000001,0.75,2 -OCc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.2590412111017662,0.5409587888982338,0.8,6 -OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,,0,0.5094941507697771,0.4905058492302229,1.0,17 -COc1c2oc(=O)ccc2cc2c1occ2,,0,0.5120071124311227,0.23799288756887724,0.75,6 -CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,,1,0.2279471731752967,0.4387194934913699,0.6666666666666666,61 -CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,,0,0.866535869863414,0.0808325511892175,0.9473684210526315,8 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-OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,,0,0.45909275955548845,0.04090724044451154,0.5,42 -O=NN1CCCCCC1,,1,0.0,1.0,1.0,7 -O=C/C=C(\CCC=C(C)C)/C,,0,0.9648582927550399,0.035141707244960144,1.0,17 -Nc1ccc(cc1)/C=C/c1ccccc1,,1,0.19872949009749633,0.6762705099025036,0.875,12 -CC(=O)C,,0,0.302347737325621,0.09765226267437906,0.4,16 -Cc1cccc2c1nccc2,,1,0.0,0.6153846153846154,0.6153846153846154,2 -BrC[C@H]1CO1,,1,0.0,0.42857142857142855,0.42857142857142855,22 -CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,,0,0.3354004257347784,0.09317100283665011,0.42857142857142855,11 -C1CCC2(CC1)CO2,,0,0.47786905345757724,0.14713094654242276,0.625,12 -[O-][n+]1cnc2c(c1N)[nH]cn2,,1,0.26724704078517225,0.7327529592148277,1.0,40 +[O-][N+](=O)c1ccc(c(c1)N)N,,1,0.08066348591807716,0.8082254029708117,0.8888888888888888,21 +COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,,1,0.1344428925661659,0.2359274778042045,0.37037037037037035,15 O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,,1,0.0,0.7368421052631579,0.7368421052631579,5 -CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,0.7272727272727273,0.7272727272727273,10 -CCNC(=S)NCC,,1,0.15384615384615383,0.34615384615384615,0.5,2 -C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],,1,0.0703292265888222,0.5407818845222889,0.6111111111111112,7 -COc1ccc(cc1)N,,1,0.17684200992411356,0.6981579900758865,0.875,9 -COP(=S)(SCC(=O)NCC=O)OC,,0,0.29654782116581774,0.27488075026275366,0.5714285714285714,5 -NNC(=O)c1[nH]c2c(c1N)cccc2,,1,0.1381651607605275,0.3881506287131567,0.5263157894736842,83 -Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,,1,0.06113682324560563,0.5013631767543942,0.5625,133 -ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,,1,0.0,0.9565217391304348,0.9565217391304348,12 -O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,,0,0.45432525875983104,0.4345636301290577,0.8888888888888888,6 -O=Cc1ccc2c(c1)OCO2,,0,0.6363636363636364,0.0,0.6363636363636364,2 -CCCCOCC=O,,0,0.41425893246910467,0.040286522076349786,0.45454545454545453,37 -Cc1c2ccccc2cc2c1cccc2,,1,0.13445746067917047,0.7405425393208296,0.875,25 -Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,,1,0.10822594351160829,0.32927405648839175,0.4375,91 -Cc1ccc(cc1C)S(=O)(=O)O,,0,0.9,0.0,0.9,2 -CCSCCOP(=S)(OCC)OCC,,0,0.5711292688036873,0.09553739786297925,0.6666666666666666,7 -O=C1C=CC(=O)C=C1,,0,0.29655612244897955,0.13201530612244897,0.42857142857142855,11 -OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.0,0.8461538461538461,0.8461538461538461,9 -Clc1ccc(cc1)[S@](=O)C,,0,0.7450629697473442,0.2549370302526558,1.0,68 -[O-][N+](=O)c1ccc2c(c1)csn2,,1,0.0,0.6,0.6,2 -O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,,1,0.0,0.8846153846153846,0.8846153846153846,7 -OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,,1,0.0,0.631578947368421,0.631578947368421,4 -Cc1ccccc1c1nc2c(o1)cccc2,,0,0.7333333333333333,0.0,0.7333333333333333,4 -CCCC(=O)OCC,,0,0.6363636363636364,0.0,0.6363636363636364,2 -OC(=O)c1ccccc1S(=O)(=O)N,,0,0.3741881400592079,0.09247852660745871,0.4666666666666667,51 -OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,,0,1.0,0.0,1.0,3 -Nc1ccc(cc1)N=Nc1cccc(c1N)N,,1,0.0,0.7,0.7,5 -OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,,0,0.696072319201995,0.303927680798005,1.0,8 -COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,,0,0.6559994483386229,0.34400055166137705,1.0,16 -Cn1c2ccccc2c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,8 -COC(=O)CCC(=O)OC,,0,0.5714285714285714,0.0,0.5714285714285714,2 -ClCc1ccccc1CCl,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2 -CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,,1,0.2934154973481375,0.6762814723488323,0.9696969696969697,8 -CCCCOC(=O)c1cccc2c1nccc2,,0,0.55,0.0,0.55,2 -CNc1nc(C)c(c(n1)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 -CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,,0,0.8666666666666667,0.0,0.8666666666666667,3 -N#Cc1cccc(c1)C,,0,0.7777777777777778,0.0,0.7777777777777778,2 -CCCCOC(=O)C,,0,0.6666666666666666,0.0,0.6666666666666666,3 -[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,,1,0.02756552806457635,0.430767805268757,0.4583333333333333,63 -COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,,1,0.0,0.55,0.55,4 -O/N=C(/c1ccccc1)\N,,1,0.2126348228043143,0.33281972265023113,0.5454545454545454,4 -C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,,,,,0.2777777777777778,1 -COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,,0,0.8620689655172413,0.0,0.8620689655172413,5 -CC(=O)N(c1ccccc1C)O,,0,0.6153846153846154,0.0,0.6153846153846154,3 -OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,,0,0.22390163974155122,0.09609836025844881,0.32,19 -O=NN(Cc1ccc(cc1)F)C,,1,0.1616341030195382,0.4747295333440983,0.6363636363636364,4 -O1CCC2(CC1)CO2,,1,0.20875859572927977,0.23568584871516465,0.4444444444444444,7 -BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,,0,0.24330127809970004,0.17336538856696668,0.4166666666666667,11 -COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,,0,0.8269230769230768,0.0,0.8269230769230769,2 -OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,,1,0.13897507050192395,0.8610249294980762,1.0,33 -CCCN(N=O)CCC,,1,0.0,0.6,0.6,5 -CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,,1,0.07698998265573112,0.42301001734426885,0.5,73 -ClC(C(Cl)(Cl)Cl)(Cl)Cl,,,,,0.2,0 -ONc1ccc(cc1C)C,,1,0.0,0.7,0.7,3 -CC1(CO1)C=C,,1,0.4565980933266432,0.5434019066733566,1.0,6 -ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.22178390286387623,0.7782160971361238,1.0,10 -O=C1CCCC=C1,,1,0.060172083040513594,0.1751220346065452,0.23529411764705882,4 -ClCC[N+](C)(C)C,,0,0.590909090909091,0.24242424242424243,0.8333333333333334,4 -Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,,1,0.25351785091289686,0.7464821490871031,1.0,16 -CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,,0,0.36672646731175207,0.022162421577136843,0.3888888888888889,28 -OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,,0,0.9473684210526315,0.0,0.9473684210526315,3 -Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,,1,0.0,0.9090909090909091,0.9090909090909091,7 -[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],,1,0.025523379454811482,0.8911432872118551,0.9166666666666666,74 -FC(C(F)(F)F)F,,,,,0.25,1 -COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C,,0,0.38204914031826265,0.1179508596817374,0.5,24 -ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,,1,0.0,0.5333333333333333,0.5333333333333333,9 -O=NN1CCC[C@@H]1c1cccnc1,,1,0.14930646109736884,0.3243777494289469,0.47368421052631576,31 -Oc1ccc(c(c1Cl)Cl)Cl,,0,0.5612105307152881,0.10545613595137851,0.6666666666666666,54 -O[C@H](C(=O)c1ccccc1)c1ccccc1,,0,0.33405528165562115,0.16594471834437885,0.5,34 -O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,,0,0.3714483022780087,0.11003317920347282,0.48148148148148145,11 -c1ccc2c(c1)c(OC[C@H]1CO1)ns2,,1,0.0,1.0,1.0,6 -O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,,1,0.0,0.7500000000000001,0.75,20 -COCC12OOC2(C)c2c(O1)cccc2,,1,0.24989130434782608,0.4376086956521739,0.6875,3 -ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,,0,0.5263157894736842,0.0,0.5263157894736842,4 -N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,0.6842105263157896,0.6842105263157895,5 -Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5623941852032572,0.18760581479674274,0.75,16 -OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,,1,0.0,1.0,1.0,3 -CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,,0,0.7692307692307693,0.0,0.7692307692307693,7 -OC1CC2C(C1(C)CC2)(C)C,,0,0.8164727027837134,0.18352729721628655,1.0,43 -O=C(C(=C)C)OCCOC(=O)C(=C)C,,0,0.6554951690821256,0.12228260869565218,0.7777777777777778,17 -O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,,1,0.0824175824175824,0.18074031231925966,0.2631578947368421,3 -Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.8333333333333335,0.0,0.8333333333333334,2 -OC(=O)CCl,,,,,0.16666666666666666,0 -c1ccc2c(c1)cc1c(c2)cccc1,,1,0.25939699827334306,0.7406030017266568,1.0,25 -CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,,1,0.0,0.9166666666666666,0.9166666666666666,8 -O=NN(Cc1cccc(c1)OC)C,,1,0.28099960470954394,0.3343850106750715,0.6153846153846154,113 -O=C1C=CC(=O)c2c1c(O)ccc2O,,1,0.3090150373175484,0.39098496268245153,0.7,30 -CCCCN(C[C@@H](CC)O)N=O,,1,0.0,0.7142857142857143,0.7142857142857143,8 -OC(CN=N#N)CN=N#N,,1,0.0,0.5555555555555556,0.5555555555555556,28 -CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,,1,0.09441139171269174,0.6783158810145808,0.7727272727272727,24 -CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,,0,0.23763496504978057,0.04014281272799726,0.2777777777777778,8 -N#Cc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,2 -Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.8964802329340892,0.10351976706591091,1.0,15 -[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],,1,0.0,0.7692307692307693,0.7692307692307693,7 -OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3 -ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,,1,0.1086972666232728,0.8913027333767273,1.0,30 -CC1=CC[C@@H](CC1)C(=C)C,,0,1.0,0.0,1.0,19 -CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,,0,0.7004574914323508,0.24398695301209367,0.9444444444444444,8 -CC(=O)OO,,0,0.2857142857142857,0.0,0.2857142857142857,4 -OC(=O)CC(=O)O,,0,0.2222222222222222,0.0,0.2222222222222222,2 -Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.11784319523610445,0.8821568047638955,1.0,24 -[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,,1,0.20608519456656774,0.5211875327061595,0.7272727272727273,17 -N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,,0,0.40909090909090917,0.0,0.4090909090909091,5 -ClCC=C,,1,0.0,0.4,0.4,4 -COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,,1,0.0,1.0,1.0,4 -N/N=C/1\N=NC=C2[C@H]1C=CC=C2,,1,0.0,1.0,1.0,2 -O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,,0,1.0,0.0,1.0,21 -Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],,1,0.029096935448815472,0.7209030645511845,0.75,48 -C=CCOC(=O)COCCC(C)C,,0,0.3285430726478762,0.07145692735212388,0.4,7 -O=C(Cc1ccccc1)OCc1ccccc1,,1,0.25411885629143316,0.2913356891631122,0.5454545454545454,42 -C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,,0,0.9230769230769231,0.0,0.9230769230769231,4 -Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,,1,0.0,0.7857142857142857,0.7857142857142857,7 -[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,,1,0.0,0.7222222222222222,0.7222222222222222,12 -OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,0,0.7234042553191489,0.2765957446808511,1.0,3 -ClCc1ccncc1,,0,0.26694476542164314,0.1616266631497854,0.42857142857142855,23 -CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.9131114478191493,0.08688855218085059,1.0,20 -Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.10727265685015072,0.7427273431498491,0.85,9 -[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,,0,0.31875,0.28125,0.6,2 -[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,,1,0.0,0.7058823529411765,0.7058823529411765,12 -C[C@]1(OC1)c1ccc(cc1)c1ccccc1,,1,0.0,1.0,1.0,3 -O=NN(C(C(=O)C)OC(=O)C)C,,1,0.0,0.5,0.5,15 -CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,,0,0.5416666666666666,0.0,0.5416666666666666,2 -Brc1cccc(c1)c1ccccc1,,0,0.8571428571428571,0.0,0.8571428571428571,3 -Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,,0,0.3585750787129685,0.14142492128703155,0.5,24 -Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.21391321376161648,0.7860867862383835,1.0,42 -OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,,0,0.3847994252826391,0.29701875653554266,0.6818181818181818,44 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-[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.03251773030925231,0.9674822696907477,1.0,86 -CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6875,0.6875,14 -[C-]#N,,,,,0.0,0 -OC(=O)[C@H](O)C.[Na+],,0,0.5714285714285714,0.0,0.5714285714285714,15 -CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,,1,0.2631578947368421,0.736842105263158,1.0,3 -Clc1ccc(c(c1)[N+](=O)[O-])C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,4 -[O-][N+](=O)[C@@H](CO)C,,0,0.3003636790239324,0.19963632097606757,0.5,10 -CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,8 -NC(=N)NS(=O)(=O)c1ccc(cc1)N,,1,0.1485451616813818,0.20439601478920646,0.35294117647058826,53 -OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,,0,0.5471641811110941,0.4528358188889059,1.0,31 -O=Cc1ccc2-c1cocc2COC(=O)C,,1,0.06169308486805283,0.6383069151319472,0.7,18 -CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,,1,0.04834947148577818,0.3916505285142218,0.44,8 -OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,,1,0.12935866764525608,0.7039746656880772,0.8333333333333334,24 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,,0,0.39999999999999997,0.0,0.4,5 -C/C=C\C=C,,1,0.1642512077294686,0.16908212560386474,0.3333333333333333,8 -[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,,1,0.09675113788265759,0.6679547444702835,0.7647058823529411,9 -CC(CC(O)C)C,,0,0.7742040285899936,0.22579597141000649,1.0,17 -Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,,0,0.42548551853593836,0.07451448146406163,0.5,47 -OC(=O)O.[Ca+2],,0,0.6666666666666666,0.0,0.6666666666666666,5 -O=c1ccc2c(o1)c1ccoc1cc2,,0,0.37563792583275607,0.3386477884529581,0.7142857142857143,4 -C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,,0,0.824903613982401,0.17509638601759908,1.0,27 -O=CC1=CC[C@H](CC1)C(=C)C,,0,0.9255535759735302,0.07444642402646984,1.0,7 -N#Cc1ccc2c(c1)nc(n2C)N,,1,0.0,1.0,1.0,3 -CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.10272584854312122,0.4266859161627612,0.5294117647058824,381 -COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,,1,0.225893327003865,0.774106672996135,1.0,11 -[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,,1,0.062804769731987,0.937195230268013,1.0,43 -ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,,,,,0.14285714285714285,0 -CSCNc1ccccc1,,1,0.22133741023313921,0.2786625897668608,0.5,28 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,,0,0.6071428571428571,0.0,0.6071428571428571,3 -Cc1cccc2c1cccn2,,1,0.0,0.7499999999999999,0.75,2 -Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,,1,0.21086460520513797,0.3605639662234334,0.5714285714285714,49 -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,,0,1.0,0.0,1.0,9 -O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,,0,0.7007235890014472,0.19927641099855284,0.9,10 -O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,,1,0.0,0.5294117647058824,0.5294117647058824,2 -Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.0,0.9,0.9,10 -Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,,0,0.1916914707452669,0.09402281496901878,0.2857142857142857,28 -CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],,0,0.9705882352941175,0.0,0.9705882352941176,5 -COC(=O)C,,1,0.1984735781025519,0.23009785046887662,0.42857142857142855,53 -O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,,0,0.6190476190476191,0.0,0.6190476190476191,3 -Nc1ccc2c(n1)[nH]c1c2cccc1,,1,0.11773261351937558,0.5072673864806244,0.625,142 -COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,,1,0.0,0.7333333333333333,0.7333333333333333,4 -Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,,1,0.06227296315516346,0.77106037017817,0.8333333333333334,12 -CC(N(C(C)C)N)C,,,,,0.3333333333333333,1 -BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.10404887143961557,0.8959511285603843,1.0,17 -CCc1ccco1,,0,0.3469132039689797,0.09753124047546481,0.4444444444444444,4 -Cn1c(N)nc2c1cc1ncccc1n2,,1,0.08085573025647676,0.5302553808546344,0.6111111111111112,51 -Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,,1,0.16887881828970916,0.33112118171029087,0.5,73 -C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,,0,0.29738562091503273,0.2859477124183007,0.5833333333333334,4 -N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,,0,0.39893078283722233,0.22606921716277772,0.625,50 -ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,,1,0.0,0.5555555555555556,0.5555555555555556,2 -ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,,1,0.30582524271844663,0.33703190013869627,0.6428571428571429,2 -OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,,1,0.0,0.8260869565217391,0.8260869565217391,3 -CC(O)C,,0,0.3323029366306028,0.16769706336939721,0.5,16 -CC(=O)NC(C(=O)O)CSCCCl,,1,0.17697367692336738,0.32302632307663265,0.5,27 -CCCCN(CCC(=O)O)N=O,,1,0.0,0.6923076923076923,0.6923076923076923,4 -OOC([C@@H]1CC[C@H](CC1)C)(C)C,,0,0.2748876043673732,0.08874875926899048,0.36363636363636365,8 -OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],,1,0.0,0.7142857142857143,0.7142857142857143,5 -Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.1548873765156045,0.8451126234843955,1.0,56 -CC(=C)C(=O)OCCO,,0,0.6363636363636364,0.0,0.6363636363636364,5 -Cc1cc2ncccc2c2c1n(C)c(n2)N,,1,0.1106046425290776,0.6262374627340802,0.7368421052631579,7 -COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,,0,0.45833333333333326,0.0,0.4583333333333333,8 -C=COCC(F)(F)F,,,,,0.25,1 -OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,,0,0.5459440391491498,0.10622987389432854,0.6521739130434783,34 -[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,8 -BrCC(=O)NCc1ccccc1,,1,0.2366679961167471,0.26333200388325295,0.5,34 -Fc1cc2cccnc2c(c1)F,,1,0.0,0.6923076923076923,0.6923076923076923,4 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,,0,0.8,0.0,0.8,3 -[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,,,,,0.38095238095238093,1 -c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,,1,0.0,1.0,1.0,29 -O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7368421052631579,0.7368421052631579,2 -BrCC(C)(C)C,,1,0.0,0.2857142857142857,0.2857142857142857,2 -COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,,0,0.4722222222222222,0.0,0.4722222222222222,4 -Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,,0,0.5558785823870205,0.2335951018235059,0.7894736842105263,3 -OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,,0,0.8535773710482529,0.14642262895174707,1.0,3 -O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,,1,0.28571428571428575,0.3458646616541354,0.631578947368421,2 -O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,,1,0.0,0.2857142857142857,0.2857142857142857,2 -O=C1C(=O)C2(C(C1CC2)(C)C)C,,,,,1.0,1 -c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3 -Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.031136756376062825,0.6052268799875735,0.6363636363636364,22 -c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,,1,0.0,1.0,1.0,30 -c1nccs1,,,,,0.2222222222222222,1 -CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,,0,0.8124999999999999,0.0,0.8125,2 -OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,,0,0.7653429602888087,0.23465703971119137,1.0,4 -CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2 -c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,,1,0.0,0.6,0.6,6 -OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,,1,0.11867928885434009,0.8813207111456599,1.0,28 -[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,,1,0.04237024796603697,0.5976297520339631,0.64,96 -OCCCCN(CCO)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,8 -OCc1ccc(cc1)Br,,0,0.38721791249933324,0.11278208750066676,0.5,53 -O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,,0,0.47777777777777775,0.3,0.7777777777777778,7 -CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,,1,0.09093500931495381,0.2961617648785945,0.3870967741935484,35 -Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,,1,0.11758616573153469,0.7824138342684652,0.9,55 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.12240937015119766,0.8775906298488024,1.0,14 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