diff options
Diffstat (limited to 'models/mutagenicity/crossvalidation/7/test/classification')
| -rw-r--r-- | models/mutagenicity/crossvalidation/7/test/classification | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/7/test/classification b/models/mutagenicity/crossvalidation/7/test/classification deleted file mode 100644 index 4213c07..0000000 --- a/models/mutagenicity/crossvalidation/7/test/classification +++ /dev/null @@ -1,831 +0,0 @@ -OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,1,0.0,0.8333333333333334,0.8333333333333334,2 -Nc1cccc2c1cccn2,1,0.34784482758620694,0.40215517241379317,0.75,7 -Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],1,0.0,0.5454545454545454,0.5454545454545454,2 -O=C1N(C)CCCN1C,,,,0.21428571428571427,1 -Nc1sc2c(n1)cc(c(c2)Cl)Cl,1,0.17278480682354277,0.2887536547149188,0.46153846153846156,11 -c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,1,0.0,1.0,1.0,5 -COc1cccc(c1)[N+](=O)[O-],1,0.10206821900150387,0.7161135991803145,0.8181818181818182,16 -C[C@@]1(CO1)C=C,0,0.5577689243027888,0.4422310756972111,1.0,6 -BrC(C(Br)(Br)Br)Br,,,,0.2,0 -OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,1,0.07259157419228125,0.5589873731761398,0.631578947368421,9 -O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,0,0.3333333333333333,0.0,0.3333333333333333,2 -Nc1ccc2c(c1)cns2,1,0.09605940510052786,0.47536916632804344,0.5714285714285714,73 -CCCCCC[N+](=O)[O-],0,0.875,0.0,0.875,2 -N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,1,0.0,0.7142857142857143,0.7142857142857143,4 -Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,0,0.7368421052631579,0.0,0.7368421052631579,5 -COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,1,0.11977831320102733,0.1879139944912804,0.3076923076923077,45 -CCC(=O)O.[Na+],0,0.7702689948088722,0.029731005191127893,0.8,24 -Cc1ccccc1c1nc2c(o1)cccc2,0,0.7333333333333333,0.0,0.7333333333333333,5 -COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],0,0.9583333333333335,0.0,0.9583333333333334,4 -CN1CCC(=CC1)c1ccccc1,0,0.23529411764705882,0.0,0.23529411764705882,4 -O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,1,0.46549441806499586,0.5345055819350042,1.0,14 -Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,1,0.1911142515248675,0.8088857484751325,1.0,8 -CCCCCCCCCCCC[C@H]1CO1,0,0.7903225806451613,0.20967741935483872,1.0,10 -CCNC(=O)NC(=O)/C(=N/OC)/C#N,,,,0.14285714285714285,0 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],1,0.03416168626449892,0.9658383137355011,1.0,95 -CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,1,0.11700837811295842,0.16870590760132728,0.2857142857142857,12 -N#C/C=C\C#N,0,0.7627118644067796,0.23728813559322035,1.0,3 -OCCCN=N,0,0.1801037246581801,0.10561056105610561,0.2857142857142857,5 -NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,1,0.2787156854606887,0.7212843145393113,1.0,18 -OC[C@H]1CO1,1,0.0,0.7142857142857143,0.7142857142857143,3 -O=Cc1ccccc1Cl,0,0.7,0.0,0.7,3 -O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0,0.2490684588934042,0.2009315411065958,0.45,11 -COP(=S)(SCC(=O)N(C=O)C)OC,0,0.3020421607378129,0.16462450592885378,0.4666666666666667,4 -[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,1,0.3012869811994343,0.3237130188005657,0.625,52 -Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],1,0.15937788923084717,0.8406221107691529,1.0,24 -C[n+]1cccc(c1)C(=O)O,0,0.4444444444444444,0.0,0.4444444444444444,20 -COc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.0,0.8333333333333333,0.8333333333333334,6 -CC(C(=O)OC)CN=N#N,1,0.11696258719086874,0.13303741280913128,0.25,11 -BrCBr,,,,0.0,0 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,1,0.0,0.9,0.9,10 -O=NN(c1ccccn1)C,0,0.3116128019060058,0.07300258270937879,0.38461538461538464,19 -Nc1ccc(c(c1)N)O,1,0.12621916236374067,0.540447504302926,0.6666666666666666,5 -COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,1,0.2670790536220802,0.7329209463779198,1.0,7 -ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0,0.7083333333333334,0.0,0.7083333333333334,3 -CC(=O)N,1,0.12128279883381923,0.16443148688046647,0.2857142857142857,15 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0,0.3086782910805331,0.14132170891946697,0.45,7 -Cc1ccc(cc1)S(=O)(=O)OCC1OC1,1,0.25339366515837103,0.746606334841629,1.0,3 -COc1c2ccc(=O)oc2cc2c1cco2,0,0.6354969950346582,0.11450300496534188,0.75,6 -Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,0,0.5294117647058824,0.0,0.5294117647058824,2 -OCC1OC(CC1O)n1cc(I)c(nc1=O)N,0,0.6190476190476191,0.0,0.6190476190476191,5 -OCCN(CCO)CCO,1,0.3636363636363636,0.4363636363636364,0.8,2 -CCCCCCCCCCCCN(N=O)C,1,0.0,0.8888888888888888,0.8888888888888888,6 -CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,0.9473684210526315,1 -[O-][N+](=O)NC(=N)NC,1,0.05732581879809143,0.32728956581729324,1.0,7 -CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,0,0.36129704036024246,0.059755591218704884,0.42105263157894735,18 -CCCCCCCCCCCCOS(=O)(=O)O,0,0.9000000000000001,0.0,0.9,2 -[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],1,0.0,0.8461538461538461,0.8461538461538461,5 -COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,4 -COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,1,0.13633225779677893,0.3636677422032211,0.5,70 -NCCCN1CCN(CC1)CCCN,0,0.5934484038604306,0.03155159613956941,0.625,13 -Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,0,0.42234351970437206,0.4011858920603339,0.8235294117647058,25 -c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,1,0.07548050553733765,0.9245194944626624,1.0,10 -Cc1c(C)ccc(c1C)C,1,0.34285714285714286,0.45714285714285724,0.8,2 -Cc1ncc[nH]1,0,0.2727272727272727,0.0,0.2727272727272727,2 -CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,1,0.0,1.0,1.0,10 -Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,1,0.47174009676734124,0.5282599032326588,1.0,20 -c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,1,0.11465775146169128,0.6186755818716421,0.7333333333333333,304 -Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],1,0.030849226152047597,0.9691507738479523,1.0,30 -Cc1ccccc1Br,1,0.23982130236781382,0.26017869763218615,0.5,107 -COc1cc(N)ccc1N,1,0.07623414010022392,0.6737658598997761,0.75,11 -[O-][N+](=O)[CH-]CCCC,0,0.5984465782624528,0.06822008840421373,0.6666666666666666,35 -CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,0,0.8314681387405025,0.16853186125949743,1.0,15 -CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],1,0.08223580663143719,0.3883524286626805,0.47058823529411764,8 -COc1nncc2c1cncc2,0,0.7142857142857143,0.0,0.7142857142857143,2 -C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0,0.6483947194934,0.35160528050659995,1.0,54 -CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,0,0.8000000000000002,0.0,0.8,16 -C/C(=N/O)/CC,,,,1.0,1 -O=Nc1cc2OCOc2cc1O,0,0.35521101113967446,0.061455655526992295,0.4166666666666667,5 -CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,0,0.3821072948461402,0.1364112236723783,0.5185185185185185,11 -O=NN(Cc1cccc(c1)C(F)(F)F)C,1,0.0,0.6666666666666666,0.6666666666666666,2 -CCOC(=O)C(CS)N,0,0.28189135571601526,0.08174500792034839,0.36363636363636365,31 -OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,1,0.08252607550485618,0.9174739244951438,1.0,36 -O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,1,0.10091648645865514,0.6683142827721141,0.7692307692307693,7 -COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,0,0.43688673683390866,0.40521852632398603,0.8421052631578947,47 -c1ccc(cc1)c1ccccc1c1ccccc1,1,0.18009868421052633,0.8199013157894738,1.0,27 -O=NN(C(=O)N)CC(=O)O,1,0.0,0.46153846153846156,0.46153846153846156,16 -C1CCc2c(C1)cccc2,0,0.323041464874188,0.17695853512581197,0.5,77 -O=CCC=O,,,,0.16666666666666666,0 -O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,1,0.14809746752392391,0.28940253247607606,0.4375,29 -O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,1,0.07038955141969691,0.7531398603450089,0.8235294117647058,33 -COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,0,0.18173719691979065,0.13076280308020932,0.3125,14 -BrCc1ccc(cc1)[N+](=O)[O-],0,0.6365471057701129,0.18163471241170537,0.8181818181818182,4 -O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,0,0.8614944329161359,0.07968203767209929,0.9411764705882353,7 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0,0.41113380360546814,0.04341165093998643,0.45454545454545453,35 -OC(=O)C(Cc1ccc(cc1)O)N,0,0.4595791492722554,0.29042085072774454,0.75,6 -CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,,,,0.95,1 -[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0.2897086238923739,0.1547358205520705,0.4444444444444444,7 -COC1=CC(=O)C=CC1=O,0,0.29957964571935486,0.11708702094731178,0.4166666666666667,16 -O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,0,0.2727272727272727,0.0,0.2727272727272727,3 -C=CN1CCCC1=O,,,,0.25,1 -[O-][N+](=O)c1ccc(c(c1)C)C,1,0.24941976446935932,0.47785296280336803,0.7272727272727273,18 -O=C1CCCCC1=O,0,0.25,0.0,0.25,2 -Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,1,0.0,1.0,1.0,12 -CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],1,0.0,0.7499999999999999,0.75,2 -NC(=N)c1c(F)c(F)ccc1C(F)(F)F,0,0.47375615492026163,0.05957717841307171,0.5333333333333333,6 -O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,1,0.22339895070773036,0.7766010492922696,1.0,35 -CCOC[C@H]1CO1,1,0.0,0.5714285714285714,0.5714285714285714,2 -[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,1,0.0,0.6666666666666666,0.6666666666666666,2 -COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,1,0.0,0.9,0.9,3 -CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,1,0.1622312341422004,0.2752687658577996,0.4375,24 -CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,1,0.22165162488283743,0.36925746602625353,0.5909090909090909,20 -Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,1,0.2591024555461473,0.46089754445385267,0.72,4 -Cc1ccc(c(c1O)C)C,0,0.41385757282621377,0.2111424271737863,0.625,61 -OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.6,0.6,4 -CCCCCCCC[C@H]1CO1,0,0.7903225806451613,0.20967741935483872,1.0,10 -CNC[C@H](c1ccc(c(c1)O)O)O.Cl,0,0.9166666666666666,0.0,0.9166666666666666,4 -CC(=O)N(c1ccccc1C)O,0,0.6153846153846154,0.0,0.6153846153846154,3 -CCOC(=O)[C@H](Br)C,0,0.6999020055173802,0.3000979944826197,1.0,33 -CC(c1ccccc1)N(C)C,0,0.7871797361535963,0.21282026384640376,1.0,13 -OCCN1CCNCC1,0,0.4674046488954396,0.24688106539027474,0.7142857142857143,19 -COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,1,0.0,0.8,0.8,5 -COc1c(N)cc(c(c1C)N)C,1,0.11757881448628807,0.42088272397525034,0.5384615384615384,46 -Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,0,0.2805627634429156,0.25789877501862285,0.5384615384615384,69 -[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,1,0.04409854171274412,0.8725681249539226,0.9166666666666666,72 -Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,1,0.26012757849391105,0.739872421506089,1.0,12 -O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,1,0.0,0.84,0.84,4 -O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,1,0.0695347308450807,0.9304652691549194,1.0,17 -NC(=O)c1ccccc1,0,0.7142857142857143,0.0,0.7142857142857143,2 -CC[C@H]1CO1,1,0.2270392198759585,0.2729607801240415,0.5,51 -BrCCSCC(C(=O)OC)NC(=O)C,1,0.19839679358717438,0.8016032064128257,1.0,4 -S=C(NC1CCCCC1)NC1CCCCC1,1,0.11764705882352941,0.1323529411764706,0.25,2 -Nc1ccc(cc1)N=Nc1ccccc1,1,0.12716763005780346,0.8728323699421965,1.0,6 -CONC(=O)Nc1ccc(cc1)Br,0,0.5384615384615384,0.0,0.5384615384615384,2 -ONc1cc(C)ccc1C,1,0.0,0.7,0.7,2 -Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,1,0.1733074037708097,0.3651541346907287,0.5384615384615384,126 -COc1ccc(cc1)O,0,0.350631523350309,0.3160351433163576,0.6666666666666666,209 -Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.75,0.0,0.75,3 -O=N#Cc1cc(C)cc(c1)C#N=O,0,0.2222222222222222,0.0,0.2222222222222222,3 -OC(=O)CCc1ccccc1,0,0.23600430842663542,0.1389956915733646,0.375,50 -Nc1ccc(cc1)N=Nc1cccc(c1N)N,1,0.0,0.7,0.7,4 -O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,0,0.22727272727272727,0.0,0.22727272727272727,10 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0,0.5124250214224507,0.15424164524421594,0.6666666666666666,4 -O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,0,1.0,0.0,1.0,2 -NCCNCCNCCNCCN,1,0.4757281553398057,0.524271844660194,1.0,6 -CCN(CC)CC,0,0.38235294117647056,0.11764705882352942,0.5,9 -OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,0,0.23529411764705882,0.0,0.23529411764705882,2 -O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,0,0.24943333456419142,0.15056666543580866,0.4,112 -N#Cc1cccc(c1)[N+](=O)[O-],0,0.5070602789983363,0.31112153918348195,0.8181818181818182,5 -CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,0,0.1729196348477653,0.16041369848556802,0.3333333333333333,5 -N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,1,0.2401674679558749,0.6689234411350341,0.9090909090909091,77 -OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,0,0.9197333256398225,0.0802666743601776,1.0,8 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-[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,1,0.061277628963741976,0.47718390949779654,0.5384615384615384,289 -Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,0,1.0,0.0,1.0,8 -OCc1ccc(cc1)OC(=O)C,0,0.3763285833089556,0.1621329551525828,0.5384615384615384,36 -C=O,,,,0.0,0 -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 -Clc1ccc2c(c1)cccc2,1,0.19627557884302202,0.6787244211569781,0.875,4 -Nc1ccc(cc1)Br,1,0.14855729821687938,0.35144270178312065,0.5,161 -CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,0,1.0,0.0,1.0,5 -C/C=C/C,0,0.2983050847457627,0.10169491525423728,0.4,3 -[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],1,0.021054911729665334,0.671252780578027,0.6923076923076923,36 -O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,1,0.06932674489489864,0.9306732551051015,1.0,22 -CN(CCN(c1ccccc1)Cc1ccccc1)C,0,0.3867293608947613,0.15173217756677715,0.5384615384615384,35 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0,1.0,0.0,1.0,4 -COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,1,0.0,0.7727272727272727,0.7727272727272727,7 -[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,1,0.0,0.6363636363636364,0.6363636363636364,5 -N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,1,0.0,0.9230769230769231,0.9230769230769231,2 -Cc1ccncc1,0,0.2685166375492626,0.06481669578407075,0.3333333333333333,30 -COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,0,0.2530516590234691,0.04694834097653088,0.3,8 -OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],1,0.20632879814242674,0.7167481249344964,0.9230769230769231,7 -OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0,0.642857142857143,0.0,0.6428571428571429,3 -O=NN1CCCC1,1,0.0,0.8333333333333334,0.8333333333333334,12 -CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,1,0.33101529902642557,0.6689847009735745,1.0,5 -COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.9473684210526314,0.9473684210526315,9 -Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,0,0.44002653165657335,0.0599734683434267,0.5,12 -NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.6875,0.6875,14 -ClCCC(CBr)Br,1,0.05067679045306257,0.39376765399138186,0.4444444444444444,18 -COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,1,0.0,0.6551724137931034,0.6551724137931034,5 -Nc1ccc(cc1)CCc1ccc(cc1)N,1,0.0,0.8571428571428571,0.8571428571428571,2 -COc1nncc2c1cccn2,1,0.14796475612237234,0.3520352438776277,0.5,56 -CCC(=O)OCc1cccc(c1)[N+](=O)[O-],0,0.4880689146858302,0.3785977519808366,0.8666666666666667,7 -ClCCCC(=O)N(c1snc2c1cccc2)CC,1,0.3059348851656992,0.4309072200974587,0.7368421052631579,5 -CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,1,0.0,0.8823529411764706,0.8823529411764706,11 -CC[Si](CC)(Cl)Cl,,,,0.0,0 -OC(=O)[C@@H]1CSCN1,0,0.16447985004686036,0.10824742268041236,0.2727272727272727,5 -CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,1,0.09730538922155688,0.667400493131384,0.7647058823529411,7 -O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.9499999999999998,0.95,9 -Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,1,0.3857409757975954,0.6142590242024045,1.0,20 -BrCC(C)(C)C,,,,0.2857142857142857,1 -CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,0,0.6524180683026746,0.3475819316973254,1.0,16 -OCCC(C)C,0,0.3059987022576242,0.0576376613787394,0.36363636363636365,25 -ClC([C@H]1OC1)(Cl)Cl,1,0.0,0.375,0.375,15 -CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,1,0.1681897874935221,0.4032387839350493,0.5714285714285714,28 -c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,1,0.10878417684700407,0.8912158231529959,1.0,58 -COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,1,0.06848663044506484,0.7440133695549351,0.8125,10 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,1,0.0,1.0,1.0,8 -C[C@H](C(=O)NCc1ccccc1)Br,1,0.0,0.6923076923076923,0.6923076923076923,7 -O=NN1CCC[C@@H](C1)O,1,0.0,0.7,0.7,3 -Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,0,0.41367521367521365,0.3196581196581197,0.7333333333333333,4 -CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,1,0.237127837668844,0.3253721623311559,0.5625,59 -Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,0,0.5441430406167388,0.40585695938326105,0.95,108 -COc1ccccc1O,1,0.2217147831037518,0.2782852168962482,0.5,209 -Nc1cnc2c(c1C)nc1n2cccc1C,1,0.0,0.6842105263157895,0.6842105263157895,2 -CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,0,0.6666666666666666,0.0,0.6666666666666666,4 -CCCCN([C@H](OC(=O)C)CCC)N=O,1,0.04264902786121467,0.5198509721387854,0.5625,47 -BrC=C,,,,0.25,1 -Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,0,0.18973792636184428,0.10058465428331702,0.2903225806451613,14 -Nc1cccc2c1c(N)c1c(n2)cccc1,1,0.0,0.7272727272727273,0.7272727272727273,12 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,0,0.85,0.0,0.85,6 -CCO,0,0.2857142857142857,0.0,0.2857142857142857,3 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,1,0.0,0.7777777777777778,0.7777777777777778,7 -OC1C=CC=CC1O,1,0.12029161603888214,0.8797083839611178,1.0,5 -[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,1,0.09352329517975173,0.6564767048202482,0.75,9 -OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,1,0.0,1.0,1.0,3 -[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,1,0.1482913934925134,0.6978624526613326,0.8461538461538461,20 -NC(C(=O)O)CSC(C(Br)Br)(F)F,0,0.27282750988886795,0.22717249011113205,0.5,23 -CCCC(=O)OCC,0,0.6363636363636364,0.0,0.6363636363636364,3 -Cc1cc(C)c(cc1C)C,0,0.6,0.0,0.6,2 -[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,1,0.036207621919152964,0.713792378080847,0.75,20 -NC(C(=O)O)CSC(C(F)F)(F)F,0,0.315728673433232,0.25569989799533943,0.5714285714285714,23 -CC(=O)c1ccc[nH]1,0,0.6379470587045007,0.25094183018438804,0.8888888888888888,9 -COc1cc(OC)nc(n1)N,0,0.39999999999999997,0.0,0.4,12 -N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,1,0.0,0.9090909090909091,0.9090909090909091,11 -CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,1,0.0,1.0,1.0,3 -NCN,,,,0.0,0 -CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,0,0.35332823244819184,0.10121722209726268,0.45454545454545453,15 -OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,0,0.5097060402829926,0.4402939597170074,0.95,20 -ClCc1cnc(nc1Cl)Cl,,,,0.3333333333333333,1 -C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,0,1.0,0.0,1.0,2 -[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,0,0.8333333333333335,0.0,0.8333333333333334,4 -Cc1ccc2-c3c(Cc2c1)cc(cc3)C,0,0.4730101359314842,0.16335350043215208,0.6363636363636364,4 -O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,0,0.4082359488035614,0.05843071786310518,0.4666666666666667,8 -OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,,,,1.0,1 -OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,0,0.2125876223340377,0.09510468535827006,0.3076923076923077,16 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-NNc1nncc2c1cncc2,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2 -CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,0,0.8636363636363636,0.0,0.8636363636363636,5 -C1CC2=CC3C(C=C(C1)O2)O3,,,,0.2222222222222222,1 -COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,1,0.0,1.0,1.0,12 -COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,0,0.8259871302981784,0.1740128697018217,1.0,10 -CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,1,0.1614083888441549,0.20701266378742403,0.3684210526315789,4 -[O-][N+](=O)c1scc(c1)C(=O)N,1,0.0,0.5625,0.5625,2 -Oc1cccc(c1)N(C)C,1,0.28803322008305027,0.29530011325028316,0.5833333333333334,4 -CCCSSCC=C,,,,0.16666666666666666,0 -c1ccc(cc1)c1ccccc1OCC1CO1,1,0.0,1.0,1.0,8 -OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,1,0.0,0.75,0.75,2 -ON(c1ccc(cc1)Cl)C(=O)C,0,0.42088407165306346,0.34834669757770587,0.7692307692307693,9 -CC(=S)N,,,,0.0,0 -Cc1nccc2c1[nH]c1c2cccc1,1,0.0,0.9166666666666667,0.9166666666666666,3 -Nc1nc(N)nc(n1)N,0,0.47637138858155026,0.023628611418449755,0.5,15 -CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,0,0.9047619047619048,0.0,0.9047619047619048,4 -Nc1ccc(c(c1)[N+](=O)[O-])N,1,0.08210169386759444,0.9178983061324056,1.0,25 -O=C1C=C(N)c2c(C1=O)cccc2,1,0.17948717948717946,0.3589743589743589,0.5384615384615384,3 -O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,1,0.0,0.7,0.7,2 -OCCS,,,,0.25,1 -CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,0,0.5294117647058824,0.0,0.5294117647058824,2 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0,0.41243868511604065,0.08756131488395928,0.5,4 -ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,0,0.3176470588235294,0.2823529411764706,0.6,2 -COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,1,0.2369337979094077,0.44306620209059233,0.68,6 -O1CC1COc1ccc(cc1)Cc1ccccc1,1,0.0,1.0,1.0,12 -O=Cc1ccccc1O,0,0.3394334984196757,0.24389983491365766,0.5833333333333334,128 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0,0.3118952820894659,0.10915734948948148,0.42105263157894735,6 -[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,1,0.0,1.0,1.0,61 -[O-][N+](=O)c1c(N)cccc1O,1,0.33307160804020103,0.416928391959799,0.75,7 -C1CC[C@H]2[C@@H](C1)O2,0,1.0,0.0,1.0,6 -C(C1OC1)Cc1ccccc1,1,0.0,1.0,1.0,7 -O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,0,0.6086956521739131,0.0,0.6086956521739131,2 -FC(=C(F)F)F,,,,0.25,1 -COCCO,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2 -CC1=CC[C@H](CC1)C(=C)C,0,1.0,0.0,1.0,23 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,1,0.0,1.0,1.0,8 -Brc1ccccc1c1ccccc1,1,0.32407407407407407,0.45370370370370366,0.7777777777777778,2 -CC1CCC2CC1C2(C)C,0,0.4174517069514827,0.13810384860407285,0.5555555555555556,59 -[O-][N+](=O)c1ccc(cc1)COc1ccccc1,1,0.10744110149061756,0.4258922318427157,0.5333333333333333,588 -OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,0,0.7923008057296328,0.20769919427036704,1.0,4 -O=NN(c1ccccc1)C,0,0.30792665827057514,0.19207334172942492,0.5,15 -CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,1,0.087716689610197,0.5789499770564697,0.6666666666666666,82 -ONc1cc[n+](c2c1cccc2)[O-],1,0.18480149454980505,0.31519850545019495,0.5,18 -OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,0,0.7323383944457253,0.2176616055542747,0.95,26 -OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,0,0.6560301016419078,0.2814698983580923,0.9375,3 -CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,1,0.0,0.8333333333333334,0.8333333333333334,11 -BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,1,0.0,1.0,1.0,5 -OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,0,0.477642193722754,0.07235780627724604,0.55,31 -O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,0,0.6302646619185791,0.31091180866965623,0.9411764705882353,3 -N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2 -COc1ccc2c(c1)C1CCCCC1C1C2O1,0,0.6470588235294118,0.0,0.6470588235294118,2 -Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0,0.9444444444444444,0.0,0.9444444444444444,9 -NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],1,0.035622533013521626,0.43496570228059606,0.47058823529411764,61 -Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.0,0.8,0.8,17 -[O-][N+](=O)CC,1,0.12562330009066183,0.2493766999093382,0.375,16 -N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0,0.6363636363636364,0.0,0.6363636363636364,2 -c1ccc2c(c1)cncc2,1,0.0,0.8888888888888888,0.8888888888888888,6 -COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],1,0.3724137931034483,0.6275862068965518,1.0,5 -OCNC(=O)NCO,,,,0.2857142857142857,1 -CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,1,0.273972602739726,0.2974559686888454,0.5714285714285714,2 -COc1ccc(cc1)C[C@@H]1OC1,1,0.0,1.0,1.0,10 -COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,1,0.15757719801817283,0.17575613531516046,0.3333333333333333,8 -Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,0,0.6875502008032128,0.11244979919678716,0.8,7 -C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,0,0.75,0.0,0.75,6 -CC(OC[C@@H]1OC1)C,1,0.05024313533533764,0.4497568646646623,0.5,51 -CC(=O)Oc1ccccc1C(=O)O,0,0.5819495985643638,0.1513837347689695,0.7333333333333333,54 -Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],1,0.0584155863846562,0.9415844136153437,1.0,51 -O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,0,1.0,0.0,1.0,4 -CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,1,0.046278875031037746,0.25372112496896226,0.3,25 -C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,0,0.3333333333333333,0.0,0.3333333333333333,2 -CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0,0.6842105263157895,0.0,0.6842105263157895,2 -C1COC1=O,0,0.31196533405941856,0.06303466594058141,0.375,27 -COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,1,0.1369606859436286,0.5130393140563715,0.65,5 -Cl[C@H](C#N)Br,,,,0.14285714285714285,0 -O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,0,0.2718254675963666,0.09181089603999701,0.36363636363636365,15 -CNCC(c1ccc(c(c1)O)O)O,0,1.0,0.0,1.0,4 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1,0.0,0.6875,1.0,3 -Nc1ccc(cc1)F,1,0.13490974746549902,0.4206458080900565,0.5555555555555556,158 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0,0.7037037037037037,0.0,0.7037037037037037,3 -OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,1,0.08164757574075948,0.6405746464814627,0.7222222222222222,17 -ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,0,0.4472109030110132,0.15744025977968445,0.6046511627906976,16 -ClCC(=C)Br,,,,0.25,1 -C=CCc1ccc(c(c1)OC)OC,0,0.6914441231501955,0.14188921018313774,0.8333333333333334,5 -Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,1,0.07125924083738132,0.6162407591626187,0.6875,9 -CCCCC(=O)Nc1snc2c1cc(Cl)cc2,0,0.5777073774670455,0.25562595586628795,0.8333333333333334,6 -Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,0,0.875,0.0,0.875,15 -OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0,0.6666666666666666,0.0,0.6666666666666666,3 -CC(C(=O)NCc1ccccc1)Br,1,0.0,0.6923076923076923,0.6923076923076923,7 -ClC(=C1OC(=O)C(=C1)Cl)Cl,1,0.0,0.5,0.5,2 -COc1cc(N)ccc1NC(=O)C,1,0.2134935304990758,0.43356529303033603,0.6470588235294118,3 -c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,1,0.09122769817594355,0.43818406652993885,0.5294117647058824,247 -Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],1,0.30653282490451794,0.4934671750954821,0.8,9 -CC1(C)C2CC3C(C1C2)(C)O3,0,1.0,0.0,1.0,3 -Nc1nc(NC2CC2)nc(n1)N,0,0.4166666666666667,0.0,0.4166666666666667,12 -CC(CNCC(C)C)C,0,0.2522522522522523,0.08108108108108109,0.3333333333333333,4 -CCN(c1ccccc1)N,0,0.1883452188850138,0.11165478111498621,0.3,15 -CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,1,0.0,0.7037037037037037,0.7037037037037037,3 -[O-][n+]1cnc2c(c1N)[nH]cn2,1,0.24496476922610083,0.755035230773899,1.0,36 -O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,0,0.7857142857142857,0.0,0.7857142857142857,4 -COc1c2ccc(cc2nc2c1cco2)O,1,0.08286638781469496,0.7406630239500107,0.8235294117647058,8 -CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,0,0.2817466786587115,0.1626977657857329,0.4444444444444444,14 -COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,0,0.18094822253677204,0.10476606317751368,0.2857142857142857,14 -Cc1cc(ccc1N)/N=N/c1ccccc1C,1,0.06622463006387969,0.9337753699361204,1.0,13 -NC(=O)Cc1cccc2c1cccc2,1,0.09143065043380146,0.3701078111046601,1.0,393 -OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,0,0.7355441431651272,0.2644558568348728,1.0,16 -CC(=C)[C@@H]1CC=C([C@H](C1)O)C,0,0.5333333333333333,0.0,0.5333333333333333,15 -[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,1,0.03594487495677657,0.7008972303063812,0.7368421052631579,19 -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,1,0.04062962346905723,0.7718703765309428,0.8125,19 -Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],1,0.05383044848045462,0.9461695515195455,1.0,54 -COC(CC(=O)C)(C)C,0,0.5,0.0,0.5,10 -Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0,0.9333333333333333,0.0,0.9333333333333333,3 -O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,0,0.6785714285714286,0.0,0.6785714285714286,3 -CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,1,0.30833220530868904,0.6227022774499316,0.9310344827586207,3 -OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,1,0.11634741562470548,0.2472889480116582,0.36363636363636365,19 -CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,0,0.2747348079843169,0.015587772660844448,0.2903225806451613,19 -N#N=NC(c1ccccc1)c1ccccc1,1,0.08447435599907172,0.3155256440009283,0.4,7 -COc1cc(CNC(=O)[C@H](Br)C)ccc1O,1,0.0,1.0,1.0,6 -[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,1,0.10682890970266984,0.6578769726502712,0.7647058823529411,8 -Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,1,0.11582011306050652,0.8841798869394936,1.0,8 -CC(=C)C(Cl)C,0,0.2857142857142857,0.0,0.2857142857142857,2 -ClCc1ccc(cc1)OC,1,0.21231869835190934,0.28768130164809064,0.5,118 -Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,1,0.20850099541056252,0.7914990045894376,1.0,16 -OC(=O)/C=C/c1ccc(cc1)N,0,0.4678030303030303,0.19886363636363635,0.6666666666666666,3 -OCCn1c(C)ncc1[N+](=O)[O-],1,0.0,0.6666666666666666,0.6666666666666666,2 -CN(C(=N)N(C)C)C,,,,0.2,0 -CCCCON=O,1,0.0,0.875,0.875,2 -O=C([C@]1(C)OC1)NCc1ccccc1,1,0.28413905074880264,0.7158609492511974,1.0,29 -C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,1,0.0,1.0,1.0,3 -CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],0,0.662637952110372,0.2706953812229613,0.9333333333333333,31 -COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,1,0.0,0.5652173913043478,0.5652173913043478,3 -Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0,0.8947368421052632,0.0,0.8947368421052632,9 -O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0,0.68,0.0,0.68,4 -Cc1cc(N)c(cc1C)C,1,0.0,0.7142857142857143,0.7142857142857143,3 -Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,0,0.26395756266771475,0.0821962834861314,0.34615384615384615,17 -c1ccc2c(c1)scn2,0,0.25339838935490433,0.24660161064509567,0.5,19 -c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,1,0.18890240265053346,0.7277642640161331,0.9166666666666666,14 -OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,1,0.0,0.5238095238095238,0.5238095238095238,2 -CCCN(C(=O)SCC)CCC,0,0.6363636363636364,0.0,0.6363636363636364,2 -NC(C(=O)O)CSC(C(Cl)Cl)(F)F,0,0.27282750988886795,0.22717249011113205,0.5,23 -COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,1,0.0,0.8571428571428571,0.8571428571428571,6 -Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,1,0.39052863080802913,0.6094713691919708,1.0,15 -c1ccc(cc1)c1ccccc1OC[C@H]1CO1,1,0.0,1.0,1.0,8 -Oc1cc(O)c2c(c1)oc(c(c2=O)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)c1ccc(c(c1)O)O,1,0.3591515516027917,0.40555433075014946,0.7647058823529411,5 -O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,0,0.8163265306122449,0.0,0.8163265306122449,3 -O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,0,0.2222222222222222,0.0,0.2222222222222222,9 -CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,0,0.9500000000000001,0.0,0.95,3 -COC(=O)C1=C(CC)C(OC1=O)C,1,0.3851573508689526,0.6148426491310475,1.0,5 -C[C@H]1CS1,,,,1.0,1 -Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,1,0.0,0.5833333333333334,0.5833333333333334,5 -Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],1,0.05383044848045462,0.9461695515195455,1.0,54 -Cc1c2ccccc2cc2c1cccc2,1,0.11131979396690471,0.7636802060330954,0.875,23 -CN(c1nc(nc(n1)N(C)C)N(C)C)C,0,0.2121212121212121,0.12121212121212122,0.3333333333333333,3 -CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,1,0.2686756641852679,0.28132433581473215,0.55,99 -CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,1,0.14134187121960126,0.17683994696221697,0.3181818181818182,33 -N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,0,0.9473684210526315,0.0,0.9473684210526315,2 -C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,1,0.09853166235018307,0.5485271611792287,0.6470588235294118,265 -CC(Cl)Cl,,,,0.25,1 -C/C=C/c1ccc(c(c1)OC)O,0,0.8783380601526672,0.12166193984733273,1.0,7 -CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,1,0.09433168889750475,0.6329410383752226,0.7272727272727273,9 -c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,1,0.44202531645569615,0.5579746835443038,1.0,4 -[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,1,0.07976570223344975,0.3718472009923567,0.45161290322580644,193 -CCCCN1C2C1c1ccccc1-c1c2cccc1,1,0.0,1.0,1.0,3 -COc1ccccc1C[C@H]1CO1,1,0.0,1.0,1.0,4 -OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,1,0.20585196094043315,0.6274813723929001,0.8333333333333334,24 -Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,1,0.0,0.65,0.65,2 -Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0,0.8,0.0,0.8,3 -[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,1,0.0,0.8461538461538461,0.8461538461538461,14 -O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,1,0.2316527425634205,0.6507001986130501,0.8823529411764706,7 -COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,0,0.11100832562442182,0.10638297872340426,0.21739130434782608,2 -COC(=O)c1sccc1S(=O)(=O)N,0,0.4666666666666667,0.0,0.4666666666666667,4 -Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,0,0.41367521367521365,0.3196581196581197,0.7333333333333333,4 -CCOP(=O)(OCC)OCC,0,0.24222052915356446,0.13277947084643554,0.375,16 -OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],0,0.6570750802627509,0.2000677768801062,0.8571428571428571,44 -Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,1,0.18508899727623998,0.81491100272376,1.0,36 -ClCC(Cl)Cl,,,,0.2,0 -CCCC(=O)Nc1snc2c1cc(C)cc2,0,0.4013414652727443,0.3208807569494779,0.7222222222222222,7 -CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,1,0.20784270203414226,0.41715729796585777,0.625,94 -CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,0,0.8123074688909664,0.12886900169726895,0.9411764705882353,4 -c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,1,0.0,0.8,0.8,9 -BrCc1ccc(cc1)Br,0,0.37896932887764634,0.192459242550925,0.5714285714285714,33 -OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],1,0.4400063653723743,0.5599936346276257,1.0,6 -NC(=O)NCC(=O)O,1,0.15258841749815932,0.24741158250184073,0.4,10 -OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,0,0.8,0.0,0.8,4 -Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,1,0.21851419382254514,0.2360312607229094,0.45454545454545453,57 -ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,1,0.18103635742318963,0.6189636425768104,0.8,10 -Cc1ccccc1c1ccccc1,1,0.2608524528601657,0.7391475471398343,1.0,38 -CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,1,0.18535204015960868,0.4028832539580384,0.5882352941176471,3 -N#CC(C(C#N)(C)C)(C)C,,,,0.16666666666666666,0 -OC(=O)C(c1ccc(cc1)Oc1nccs1)C,0,1.0,0.0,1.0,10 -OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,0,0.3615437292994073,0.3443386236417692,0.7058823529411765,39 -OCC(CBr)(CBr)CO,1,0.2171003717472119,0.4495662949194547,0.6666666666666666,8 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-OCCCCN(N=O)CC,1,0.0,0.7272727272727273,0.7272727272727273,6 -c1ccc2c(n1)c1[nH]ccc1cc2,1,0.3203079842517967,0.5368348728910604,0.8571428571428571,6 -N[C@@H](C(=O)O)CS,0,0.23849861477928094,0.20594582966516353,0.4444444444444444,58 -COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.7058823529411765,0.0,0.7058823529411765,3 -CC(=C)C=O,1,0.171280276816609,0.20371972318339102,0.375,8 -OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,0,1.0,0.0,1.0,3 -O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,1,0.0,0.7,0.7,3 -OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,1,0.0,0.75,0.75,3 -CC(CCOC(=O)/C=C\c1ccccc1)C,0,0.3416521039709469,0.09584789602905305,0.4375,44 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,0,0.6521739130434783,0.0,0.6521739130434783,10 -OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,1,0.1495840876679616,0.8504159123320383,1.0,29 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0,0.7500000000000001,0.0,0.75,2 -ClCC(=O)c1ccc(cc1)NC(=O)C,1,0.19101994390763608,0.2826642666186797,0.47368421052631576,96 -C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,0.17647058823529413,0 -ONc1ccccc1C,1,0.0,0.7,0.7,4 -COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,1,0.0,1.0,1.0,3 -OC(=O)c1cccc2c1nccc2,0,0.37230590961761295,0.22769409038238703,0.6,5 -CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,0,0.38095238095238093,0.0,0.38095238095238093,4 -Clc1cc(N)c(c(c1)Cl)O,0,0.3270730596185244,0.1729269403814756,0.5,67 -c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,1,0.0,1.0,1.0,18 -OCc1ccc(cc1)C#N,0,0.3428493996128428,0.1571506003871572,0.5,42 -BrCC(=O)c1cccc(c1)OC,1,0.2799769517707813,0.30335638156255207,0.5833333333333334,97 -OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,0,0.6008849557522126,0.19911504424778764,0.8,4 -[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,0,0.6056485355648535,0.3943514644351464,1.0,3 -N#CC1=C(SCCS1)C#N,,,,0.14285714285714285,0 -[O-][N+](=O)c1ccc2c3c1cccc3CC2,1,0.02792291427819303,0.6387437523884736,0.6666666666666666,26 -Clc1cccc(c1)Br,0,0.5227770326732465,0.22722296732675357,0.75,126 -ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,0,0.33699633699633696,0.32967032967032966,0.6666666666666666,2 -C/N=N/O.[K+],1,0.0,0.8000000000000002,0.8,2 -OC(=O)c1ccccc1,0,0.8333333333333334,0.0,0.8333333333333334,6 -Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,0,0.11764705882352941,0.11764705882352941,0.23529411764705882,2 -[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],1,0.19090909090909092,0.8090909090909091,1.0,7 -C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,,,0.65,1 -O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0,0.7272727272727273,0.0,0.7272727272727273,2 -CCCCCCCCCCCCc1ccccc1,0,0.6363636363636364,0.0,0.6363636363636364,3 -Cc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.2162820040420282,0.4503846626246385,0.6666666666666666,6 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1,0.19162946498450367,0.3083705350154963,0.5,18 -C[C@@H]1O[C@H]1c1ccccc1,1,0.17244371375027678,0.37301083170426863,0.5454545454545454,40 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0,0.6034853525993931,0.09651464740060686,0.7,24 -Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,1,0.06959643016214682,0.47207023650451985,0.5416666666666666,94 -Nc1cccc2-c3c4c(-c12)cccc4ccc3,1,0.08075044727044146,0.9192495527295587,1.0,29 -ClC1CCN(CC1)N=O,1,0.006021999226944569,0.44852345531851,0.45454545454545453,53 -Nc1cnc2c(c1)c1ccccc1cc2,1,0.0,0.6923076923076923,0.6923076923076923,3 -CCSC(=O)Cl,,,,0.4444444444444444,1 -CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0,0.7222222222222222,0.0,0.7222222222222222,4 -C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,1,0.1549628168613899,0.8450371831386101,1.0,255 -BrCC(COP(=O)(OCC(CBr)Br)O)Br,1,0.0,1.0,1.0,2 -n1ccncc1,0,0.3333333333333333,0.0,0.3333333333333333,6 -CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,1,0.3658126837463251,0.634187316253675,1.0,9 -CNc1nc(C)c(c(n1)O)C,0,0.5714285714285714,0.0,0.5714285714285714,2 -O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,0,0.5822117195794376,0.2511216137538957,0.8333333333333334,12 -Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,1.0,1.0,9 -C1=Cc2c(C1)ccc1c2ccc2c1cccc2,1,0.12810848614120623,0.7052248471921271,0.8333333333333334,437 -C=C1CCC2CC1C2(C)C,0,1.0,0.0,1.0,6 -Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,1,0.27941176470588236,0.47058823529411764,0.75,3 -O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,0,0.3164082580330735,0.2099075314406107,0.5263157894736842,9 -[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,1,0.0,1.0,1.0,9 -ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,1,0.0,1.0,1.0,10 -O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,0,0.8439803880840577,0.15601961191594227,1.0,14 -Cc1ccc(c2c1ccc1c2cccc1)C,1,0.2075518051698355,0.6924481948301646,0.9,50 -Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6363636363636364,0.6363636363636364,4 -CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,1,0.09619084263178146,0.4255482878030012,0.5217391304347826,3 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