path: root/models/mutagenicity/crossvalidation/0/test/classification

OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,1,0.15065692099411473,0.37315260281540913,0.5238095238095238,10
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,1,0.29211902504663745,0.3078809749533625,0.6,6
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,1.0,1.0,7
Oc1ccc(cc1)c1ccc(cc1C)N,1,0.0,0.6666666666666666,0.6666666666666666,2
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0,0.8784397542078547,0.12156024579214535,1.0,7
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0,0.8962632849959751,0.10373671500402487,1.0,10
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],1,0.03325150309930455,0.9667484969006954,1.0,84
ClC(C1=C(Cl)C(=O)OC1O)Br,1,0.0,0.5384615384615384,0.5384615384615384,2
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],1,0.0,0.8666666666666667,0.8666666666666667,6
NCCNc1cccc2c1cccc2,1,0.07876856524953331,0.3378981014171334,0.4166666666666667,217
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,1,0.0,0.65,0.65,5
OCc1nc(N)nc(c1)C1CC1,0,0.5833333333333334,0.0,0.5833333333333334,2
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,1,0.28449571052854533,0.6321709561381214,0.9166666666666666,17
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,1,0.0,1.0,1.0,7
Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],1,0.4427712181910963,0.5201917447718666,0.9629629629629629,107
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,1,0.08431993022749523,0.838756992849428,0.9230769230769231,11
CNC(=O)Nc1ccccc1,0,0.6153846153846154,0.0,0.6153846153846154,4
OC(=O)c1cc(O)c(c(c1)O)O,0,0.3208174107066716,0.07918258929332837,0.4,43
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0,0.29738562091503273,0.2859477124183007,0.5833333333333334,4
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,0,0.3895257563068379,0.08106247898727977,0.47058823529411764,22
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,0,0.9444444444444445,0.0,0.9444444444444444,2
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,1,0.11853990748568118,0.6087328197870461,0.7272727272727273,11
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,1,0.15082266910420475,0.6184081001265644,0.7692307692307693,5
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,1,0.14514549224937828,0.4262830791791931,0.5714285714285714,24
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,1,0.11426633348546054,0.8857336665145394,1.0,9
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,1,0.21263784700853278,0.4540288196581339,0.6666666666666666,13
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,1,0.15191409941941408,0.44808590058058584,0.6,18
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0,0.3297013940165737,0.07029860598342635,0.4,28
OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,1,0.1896964856230032,0.39853880849464396,0.5882352941176471,3
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0,1.0,0.0,1.0,3
CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,0,0.20307255751129388,0.17192744248870612,0.375,23
Oc1ncnc(n1)O,0,0.3,0.0,0.3,2
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,1,0.0,0.8571428571428571,0.8571428571428571,2
[O-][N+](=O)c1ccc(c(c1)O)N,1,0.12306029726253626,0.6269397027374638,0.75,11
O1C2C1C1N=NC2C2C1O2,,,,0.16666666666666666,0
Oc1ccc2c(c1)[nH]c1c2ccnc1C,1,0.0,0.7058823529411765,0.7058823529411765,3
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,1,0.0,0.8,0.8,7
[O-]C(=O)Cc1cccc2c1cccc2.[Na+],1,0.18785088352701165,0.7121491164729884,0.9,362
Clc1c(O)cc(c(c1Cl)Cl)Cl,0,0.6666666666666666,0.0,0.6666666666666666,4
Nc1ccc(c(c1)C(F)(F)F)Cl,1,0.19988137549479895,0.30011862450520105,0.5,86
Cc1ccc(o1)C=O,1,0.1835664335664335,0.3618881118881119,0.5454545454545454,5
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,0,0.43146852432440785,0.08466050793365668,0.5161290322580645,25
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,0,1.0,0.0,1.0,2
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,0,0.43323076340952255,0.19176923659047743,0.625,16
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,1,0.2420229885057471,0.6579770114942529,0.9,10
NCCC#N,0,0.42857142857142855,0.0,0.42857142857142855,6
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,0,0.761904761904762,0.0,0.7619047619047619,8
ON1C(=O)CCC1=O,,,,0.25,1
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],1,0.02766056534808563,0.9723394346519143,1.0,59
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,0,1.0,0.0,1.0,4
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,1,0.0,0.5,0.5,9
CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0,1.0,0.0,1.0,8
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,0,0.56,0.0,0.56,2
NNC(=O)N,1,0.14325068870523416,0.19008264462809915,0.3333333333333333,5
O=C1C=Cc2c3c1cccc3ccc2,1,0.21621621621621623,0.5110565110565111,0.7272727272727273,3
[O-][N+](=O)c1ccc(o1)CNCCO,1,0.006932602137141301,0.2708451756406364,0.2777777777777778,38
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,0,0.7727272727272727,0.0,0.7727272727272727,2
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,0,0.3834834527992003,0.11651654720079968,0.5,23
O=Nc1ccc(cc1)c1ccccc1,1,0.0,0.875,0.875,5
NN(Cc1ccccc1)Cc1ccccc1,0,0.21546546546546544,0.11786786786786788,0.3333333333333333,30
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0,0.5454545454545454,0.0,0.5454545454545454,2
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,1,0.1398340473271017,0.8601659526728983,1.0,33
OCCNc1ccc(cc1[N+](=O)[O-])N,1,0.0,0.6875,0.6875,4
CSCCl,,,,0.1111111111111111,0
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,1,0.1542396559342589,0.4247077124867938,0.5789473684210527,57
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],1,0.0,0.8333333333333334,0.8333333333333334,15
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,0,0.5203032669838188,0.38878764210709005,0.9090909090909091,7
ClCC1=CC(=O)OC1,1,0.06471827007036829,0.35194839659629845,0.4166666666666667,11
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,0,0.3181818181818182,0.0,0.3181818181818182,4
OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,1,0.13401780592953635,0.8205276486159182,0.9545454545454546,12
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,1,0.2562701763099081,0.5437298236900919,0.8,12
CC1=CC(C)(C)Nc2c1cccc2,0,0.44529813752530506,0.08411362718057727,0.5294117647058824,5
Cc1cc(O)nc(n1)S,0,0.5384615384615384,0.0,0.5384615384615384,2
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,1,0.07045345807624366,0.796213208590423,0.8666666666666667,40
Cc1cc(O)c(c(=O)o1)C(=O)C,0,0.923076923076923,0.0,0.9230769230769231,3
N[C@H](C(=O)O)CS/C=C/Cl,1,0.43055044764887884,0.569449552351121,1.0,36
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,0,0.9755769306916704,0.024423069308329784,1.0,30
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,0,0.6619718309859155,0.33802816901408456,1.0,4
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0,0.8749999999999999,0.0,0.875,4
[CH2-][N+](=O)[O-],0,0.2857142857142857,0.0,0.2857142857142857,2
CC(=O)/C=C/c1ccc2c(c1)OCO2,1,0.48148148148148157,0.5185185185185186,1.0,3
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,0,1.0,0.0,1.0,2
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.06640257983700525,0.647883134448709,0.7142857142857143,11
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,1,0.20148863533429492,0.7985113646657052,1.0,279
[N-]=[N+]=CC(=O)NCC(=O)NN,1,0.0,0.6153846153846154,0.6153846153846154,2
[O-][N+](=O)c1cccc(c1N)N,1,0.2175572108821601,0.6713316780067288,0.8888888888888888,13
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],1,0.0,0.53125,0.53125,6
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,0,0.40666931659755146,0.05486914494091018,0.46153846153846156,13
CC1=CC[C@H](CC1)C(O)(C)C,0,0.931520055086934,0.06847994491306593,1.0,9
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],1,0.006243661531081306,0.4937563384689187,0.5,53
CCOC(=O)C=C,0,0.625,0.0,0.625,2
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0,0.5769230769230769,0.0,0.5769230769230769,2
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0,1.0,0.0,1.0,10
Oc1ccc(cc1N)S(=O)(=O)C,1,0.19627054061508759,0.24122945938491244,0.4375,20
O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,1,0.0,0.7500000000000001,0.75,3
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,1,0.10886053103557906,0.516139468964421,0.625,390
CNC(=O)Nc1ccc(cc1)Br,0,0.5167102003016308,0.06662313303170254,0.5833333333333334,36
CCCCCCCCCCO,0,0.9260780287474332,0.07392197125256673,1.0,8
CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,1,0.014225454905307949,0.2635523228724698,0.2777777777777778,40
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,1,0.0,0.9000000000000001,0.9,9
c1ccc(cc1)c1ccc(cc1)CC1CO1,1,0.0,1.0,1.0,6
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,0,0.2905055325662955,0.04282780076703785,0.3333333333333333,20
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,1,0.14763229191748833,0.544675400390204,0.6923076923076923,18
Fc1ccccn1,1,0.1642437370574753,0.33575626294252475,0.5,26
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,1,0.062149097002046225,0.28785090299795374,0.35,247
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,1,0.1868286524225802,0.3586258930319651,0.5454545454545454,86
C[N+]1(C)CCCCC1.[Cl-],0,0.75,0.0,0.75,7
CN(CCOC(=O)C(=C)C)C,0,0.48958202228455583,0.055872523169989675,0.5454545454545454,29
CCCOC(=O)c1ccc(cc1)O,0,0.5189633768201919,0.052465194608379444,0.5714285714285714,78
Clc1ccc(c(c1)Cl)Cl,0,0.6666666666666665,0.0,0.6666666666666666,5
C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,0.3333333333333333,1
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1,0.18625277161862527,0.2937472283813747,0.48,4
Cc1ccc(c(c1)C)O,0,0.6666666666666666,0.0,0.6666666666666666,3
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,0,0.8095238095238095,0.19047619047619047,1.0,3
OC1CC(C)(C)N(C(C1)(C)C)O,0,0.356234096692112,0.0882103477523325,0.4444444444444444,6
Nc1cccc(c1)C(F)(F)F,0,0.5555555555555556,0.0,0.5555555555555556,4
CN1CCN(CC1)C,0,0.5049773755656108,0.09502262443438912,0.6,11
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0,0.4,0.0,0.4,4
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,1,0.30582524271844663,0.33703190013869627,0.6428571428571429,2
O/N=C/c1ccccn1,0,0.2653889391109603,0.1512777275557064,0.4166666666666667,19
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]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,0,1.0,0.0,1.0,10
O=C1OCC1(C)C,1,0.0,0.26666666666666666,0.26666666666666666,2
CCC/C=C(/C=O)\CC,0,0.5248873553030063,0.4751126446969937,1.0,6
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,0,0.8181818181818182,0.0,0.8181818181818182,6
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,1,0.0,1.0,1.0,5
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],1,0.08166788675876227,0.7754749703840949,0.8571428571428571,18
OCCn1c(CO)ncc1[N+](=O)[O-],1,0.13153862491048812,0.5351280417561786,0.6666666666666666,11
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,0,0.6666666666666666,0.0,0.6666666666666666,3
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,1,0.0,1.0,1.0,7
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,,,,1.0,1
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,0,0.7916666666666666,0.0,0.7916666666666666,4
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,0,0.8883932899791768,0.11160671002082315,1.0,30
CCCSC(=O)Cl,,,,0.4444444444444444,1
C=CC(=O)OCCCCCCOC(=O)C=C,0,1.0,0.0,1.0,7
O=C(c1ccccc1)Nc1snc2c1cccc2,0,0.2673036259147675,0.20328460937935017,0.47058823529411764,67
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,0,0.3563348416289593,0.17307692307692307,0.5294117647058824,3
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,0,0.41420345320188356,0.08579654679811644,0.5,23
CCCC[C@H](COC(=O)C=C)CC,0,0.6153846153846154,0.0,0.6153846153846154,3
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,1,0.11878572688662975,0.6589920508911481,0.7777777777777778,25
CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],1,0.0,0.34782608695652173,0.34782608695652173,15
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,1,0.0,0.7142857142857143,0.7142857142857143,2
CC1(OC1)c1ccc(cc1)c1ccccc1,1,0.0,1.0,1.0,2
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,1,0.09943583846176274,0.4005641615382372,0.5,101
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,0,0.7419354838709677,0.0,0.7419354838709677,2
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,0,0.23273011696945992,0.03999715575781278,0.2727272727272727,6
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.0,0.6666666666666666,0.6666666666666666,4
Cc1ccc(c(c1)N)C,1,0.0,0.7142857142857142,0.7142857142857143,5
ClC(C(=O)C)Cl,0,0.30958757364756295,0.19041242635243708,0.5,13
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,1,0.30529627146614413,0.6947037285338559,1.0,11
OC(=O)C(CC(=O)c1ccccc1N)N,0,0.6470588235294118,0.0,0.6470588235294118,2
BrCC(CBr)Cl,1,0.0,0.42857142857142855,0.42857142857142855,3
CC(=C)OC(=O)C,0,0.375,0.0,0.375,4
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0,0.4,0.0,0.4,3
NC(=O)c1cccc(c1)[N+](=O)[O-],1,0.0,0.8333333333333333,0.8333333333333334,6
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,1,0.4137931034482758,0.5862068965517241,1.0,3
Nc1ccccc1O,1,0.216466939309773,0.4501997273568937,0.6666666666666666,237
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,1,0.16121726638038245,0.30544940028628426,0.4666666666666667,168
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,0,0.20766210270973587,0.1769532819056487,0.38461538461538464,34
C[C@H](CN(C[C@H](O)C)N=O)O,1,0.0,0.7,0.7,4
Cc1ccc2c(c1)cccc2[N+](=O)[O-],1,0.05607191165139971,0.9439280883486003,1.0,53
BrCc1ccccc1[N+](=O)[O-],0,0.387039894203218,0.22834472118139737,0.6153846153846154,8
NC(=S)Nc1ccccc1,0,0.3337378640776699,0.2912621359223301,0.625,2
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,1,0.0,1.0,1.0,3
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,1,0.0,0.6111111111111112,0.6111111111111112,5
O=NN(C(=O)N)CCC(=O)O,1,0.06451122949602228,0.5508733858885931,0.6153846153846154,18
O=C1C(=O)c2c3c1cccc3ccc2,0,0.7,0.0,0.7,2
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.09389796955672668,0.7632448875861305,0.8571428571428571,11
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,0,0.3548358054091174,0.27016419459088264,0.625,49
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],0,0.8,0.0,0.8,2
ClCCN([P@]1(=O)NCCCO1)CCCl,1,0.0,0.7692307692307694,0.7692307692307693,5
C[C@@H]1CC[C@H](C(=O)C1)C(C)C,0,0.3,0.0,0.3,6
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,1,0.21185038066865272,0.6770385082202361,0.8888888888888888,8
On1nnc2c1cccc2.O,0,0.5848828986230707,0.30400599026581804,0.8888888888888888,4
OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,0,0.7727272727272727,0.0,0.7727272727272727,2
CCc1ccccc1O,0,0.3737151030700888,0.22628489692991124,0.6,183
NN1C(=O)c2c(C1=O)cccc2,0,0.293876922772205,0.15056752167223938,0.4444444444444444,17
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,1,0.0,1.0,1.0,4
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,1,0.08684745388849113,0.4131525461115089,0.5,467
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,0,0.7604763991219861,0.23952360087801391,1.0,19
CC(c1ccc(cc1)NC(=O)N)C,0,0.4066322370209296,0.2087523783636858,0.6153846153846154,3
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,0,0.7692307692307693,0.0,0.7692307692307693,2
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,1,0.03816246022696555,0.8709284488639435,0.9090909090909091,91
CC/C=C/CC/C=C/C=O,1,0.295125453446191,0.45487454655380893,0.75,16
N1CC1,0,0.6079456351280711,0.3920543648719289,1.0,10
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0,1.0,0.0,1.0,3
COc1ccc(c(c1)C(C)(C)C)O,0,0.7272727272727273,0.0,0.7272727272727273,4
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,1,0.0,0.7272727272727273,0.7272727272727273,3
OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,1,0.21263784700853278,0.4540288196581339,0.6666666666666666,13
O1CCOCCOc2c(OCCOCC1)cccc2,0,0.29335883258480266,0.10664116741519737,0.4,29
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],1,0.1519431604177367,0.6813901729155967,0.8333333333333334,46
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,0,0.8,0.0,0.8,3
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,1,0.16661153464338624,0.5833884653566138,0.75,24
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,1,0.0,0.42857142857142855,0.42857142857142855,6
CCCCOC(=O)/C=C\C(=O)OCCCC,0,0.7,0.0,0.7,3
C=CC=C,,,,0.4,1
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0,0.4620752248376337,0.03792477516236637,0.5,22
N#CCc1cn(c2c1cccc2)N=O,1,0.0722509770782719,0.4571607876276105,0.5294117647058824,5
Br/C(=C\c1ccccc1)/[N+](=O)[O-],1,0.1606449757533793,0.25602169091328736,0.4166666666666667,18
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0,0.9166666666666666,0.0,0.9166666666666666,18
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,0,0.6842635138623574,0.2443079147090712,0.9285714285714286,4
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0,0.6363636363636364,0.36363636363636365,1.0,2
COC(=O)CC(=O)C,0,0.4739297190836529,0.07152482637089251,0.5454545454545454,13
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,1,0.0,0.6470588235294118,0.6470588235294118,2
CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,0,0.21905157019037608,0.058726207587401706,0.2777777777777778,13
CC(c1cccc(c1O)C(C)(C)C)(C)C,0,0.4729292118949893,0.027070788105010686,0.5,44
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,1,0.0,0.5833333333333334,0.5833333333333334,2
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,0,0.7500000000000001,0.0,0.75,6
CN[C@H](Cc1ccccc1)C,0,0.28423439863344596,0.21576560136655404,0.5,33
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,0,0.7368421052631579,0.0,0.7368421052631579,4
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,0,0.35456769983686787,0.34543230016313214,0.7,6
Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,1,0.13738126141915855,0.7126187385808413,0.85,7
CC(S)C,,,,0.16666666666666666,0
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,,,,1.0,1
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,1,0.0,1.0,1.0,24
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,1,0.08097817428707982,0.7690218257129202,0.85,8
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,0,0.634999379883418,0.3650006201165819,1.0,10
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,0,0.26666666666666666,0.0,0.26666666666666666,8
CBr,,,,0.0,0
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.07898804873589202,0.7781548084069649,0.8571428571428571,10
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,1,0.0,0.7058823529411765,0.7058823529411765,5
CCCCN(CCCC(=O)O)N=O,1,0.0,0.75,0.75,7
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0,0.45085464255576785,0.25284906114793587,0.7037037037037037,18
C[C@]1(OC1)c1ccccc1,1,0.0,1.0,1.0,5
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0,0.5813953488372093,0.41860465116279066,1.0,2
O=NN1CCOC(C1)O,1,0.0,1.0,1.0,32
OC(=O)CCC(=O)O.[Na+].[Na+],0,1.0,0.0,1.0,2
Clc1ccnc2c1cccc2,1,0.3157894736842105,0.4342105263157895,0.75,2
OC(=O)/C=C\C(=O)O.[Na+].[Na+],0,0.75,0.0,0.75,3
Nc1ncnc2c1cnn2CC(CN=N#N)O,1,0.07766897528944551,0.4005918942757719,0.4782608695652174,20
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,1,0.2953968675882894,0.32365075145932964,0.6190476190476191,17
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,1,0.4378873055996679,0.5621126944003322,1.0,95
CCCCCCCCBr,1,0.0,0.8333333333333334,0.8333333333333334,2
Nc1ccc(cc1C)NOS(=O)(=O)O,1,0.05714801518432752,0.4722637495215548,0.5294117647058824,42
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,0,0.9705882352941176,0.0,0.9705882352941176,5
Cc1cnc2c(c1)cccc2,1,0.16179642246506015,0.3836581229894853,0.5454545454545454,275
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,0,1.0,0.0,1.0,5
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,1,0.0,1.0,1.0,8
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,0,0.6086956521739131,0.391304347826087,1.0,2
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,1,0.08805882709440212,0.9119411729055978,1.0,74
Brc1ccccc1,0,0.6666666666666666,0.0,0.6666666666666666,2
CCCCOC[C@H]1CO1,0,0.49604660840615905,0.3928422804827299,0.8888888888888888,5
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,1,0.08552240594184002,0.91447759405816,1.0,36
CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,1,0.10140500819919529,0.1985949918008047,0.3,17
CC(=O)C(=O)C,0,0.2582938388625593,0.24170616113744078,0.5,12
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,1,0.0,1.0,1.0,2
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,0,0.7500000000000001,0.0,0.75,2
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,1,0.0,1.0,1.0,8
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,1,0.2863772709264814,0.7136227290735186,1.0,16
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,1,0.26980377906976744,0.6301962209302325,0.9,13
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],0,0.8,0.0,0.8,8
FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,0,0.44827586206896547,0.0,0.4482758620689655,3
CCOc1ccc(cc1)N(C(=O)C)O,0,0.270518954729481,0.2679425837320574,0.5384615384615384,2
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,1,0.10505755453500386,0.7282757787983295,0.8333333333333334,23
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1,0.13382533825338253,0.39950799507995083,0.5333333333333333,4
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,1,0.0717620898335579,0.6782379101664421,0.75,10
Nc1cccc(c1C)N.Cl.Cl,1,0.0,0.8571428571428571,0.8571428571428571,3
CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,0,0.7857142857142857,0.0,0.7857142857142857,9
Cc1ccc(cc1)OC[C@@H]1OC1,1,0.0,0.6363636363636364,0.6363636363636364,8
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,1,0.0,0.5882352941176471,0.5882352941176471,2
CC(C(=O)NCc1ccccc1)NCc1ccccc1,1,0.10137971180963923,0.29862028819036085,0.4,28
Fc1ccc(c(c1)F)N,1,0.0914067433886717,0.46414881216688386,0.5555555555555556,15
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0,0.9285714285714287,0.0,0.9285714285714286,2
O=NN(Cc1ccc(cc1)F)C,1,0.2111368909512761,0.4252267454123603,0.6363636363636364,3
Nc1nccs1,1,0.07191011235955055,0.1947565543071161,0.26666666666666666,4
O=CN(c1ccc(c(c1)Cl)Cl)O,0,0.5204347826086957,0.22956521739130434,0.75,3
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,1,0.0,0.6666666666666666,0.6666666666666666,2
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],1,0.11360397947560452,0.4578245919529669,0.5714285714285714,11
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0,0.3763429649488631,0.1903237017178036,0.5666666666666667,8
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,0,0.6538461538461539,0.0,0.6538461538461539,3
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0,0.2495103214436188,0.17906110712780976,0.42857142857142855,10
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,0,0.7727272727272728,0.0,0.7727272727272727,6
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,1,0.17858535697571626,0.4464146430242837,0.625,7
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,1,0.19096876864929382,0.6272130495325244,0.8181818181818182,9
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,0,0.4621891388935882,0.23346303501945526,0.6956521739130435,3
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,1,0.0,0.625,0.625,7
BrC(C(C)(C)C)C(=O)Nc1ccccc1,1,0.46153846153846145,0.5384615384615384,1.0,3
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,1,0.004651673221245627,0.3524911839216115,0.35714285714285715,63
O=CC1=CC[C@H](CC1)C(=C)C,0,1.0,0.0,1.0,8
COc1c2cc(OC)ccc2nc2c1cco2,1,0.0838631310694213,0.6808427512835198,0.7647058823529411,9
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,1,0.42857142857142855,0.5714285714285714,1.0,2
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0,0.39593750000000005,0.16406250000000003,0.56,11
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],0,0.14531677832431972,0.13054529064119755,0.27586206896551724,34
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,0,0.42770381145090475,0.35007396632687304,0.7777777777777778,164
Fc1ccc2c(c1)sc(n2)O,1,0.0,0.5,0.5,6
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1,0.0,0.7222222222222222,0.7222222222222222,7
O=C(c1ccccc1O)OCc1ccccc1,0,0.3850963948002433,0.18633217662832807,0.5714285714285714,116
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],1,0.20622956574691553,0.3937704342530845,0.6,14
CCOc1ccccc1N,1,0.0,0.7272727272727273,0.7272727272727273,4
C=CC(=O)OCC(COC(=O)C=C)(C)C,0,0.5555555555555556,0.0,0.5555555555555556,2
Brc1ccc(cc1)[N+](=O)[O-],1,0.17515923566878983,0.6248407643312103,0.8,4
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,0,0.7083333333333334,0.0,0.7083333333333334,3
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,1,0.09618689372379789,0.903813106276202,1.0,30
O1C[C@@H]1c1ccccc1,1,0.0,0.75,0.75,3
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,1,0.13410258603771114,0.33958162448860457,0.47368421052631576,21
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,0,0.2969695368447626,0.09012723734878574,0.3870967741935484,54
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,1,0.08728515090488118,0.9127148490951188,1.0,22
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,1,0.0,1.0,1.0,3
Cc1ccc(cc1)C[C@@H]1OC1,1,0.0,1.0,1.0,8
CSCCC(C(=O)O)N,0,0.3200569917687661,0.17994300823123388,0.5,34
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,0,0.75,0.0,0.75,2
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,1,0.10580497851259747,0.2830839103762914,0.3888888888888889,25
Nc1cccc2c1snc2Cl,1,0.08134079262228819,0.41865920737771184,0.5,73
O=NOC(C)(C)C,1,0.0,0.2222222222222222,0.2222222222222222,2
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,1,0.09324028695072267,0.6400930463826106,0.7333333333333333,9
OC(=O)CCl,,,,0.16666666666666666,0
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,0,0.31429919773478054,0.147239263803681,0.46153846153846156,3
BrCC(c1ccccc1)Br,0,0.6538461538461539,0.34615384615384615,1.0,7
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,1,0.0,0.5666666666666667,0.5666666666666667,2
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,0,0.3828701640879918,0.045701264483436706,0.42857142857142855,25
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,1,0.1546236059479554,0.18912639405204462,0.34375,3
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,1,0.1324365506531081,0.867563449346892,1.0,57
CC1=CC(=O)C(=CC1=O)C,0,0.7142857142857143,0.0,0.7142857142857143,3
[O-][N+](=O)c1ccc(o1)c1cscn1,1,0.0,0.5882352941176471,0.5882352941176471,4
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,0,1.0,0.0,1.0,6
ONC(=O)c1ccc2c(c1)cccc2,1,0.2448261686409079,0.45517383135909206,0.7,123
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0,1.0,0.0,1.0,4
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,1,0.0,0.8095238095238095,0.8095238095238095,13
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],1,0.0,0.6428571428571429,0.6428571428571429,4
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,1,0.0,0.7222222222222222,0.7222222222222222,2
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,1,0.0,1.0,1.0,24
Cc1ccccc1O,0,0.7,0.0,0.7,5
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,0.15384615384615385,0
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,0,0.7159496479886864,0.11738368534464687,0.8333333333333334,6
C[N+]1=CC=C(CC1)c1ccccc1,1,0.1775147928994083,0.591715976331361,0.7692307692307693,2
COc1cc(OC)c2c(c1)OC1C2C=CO1,1,0.04721042155799438,0.3902895784420055,0.4375,31
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,0,0.6181818181818182,0.38181818181818183,1.0,4
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,0,0.3660183707360431,0.06255305783538544,0.42857142857142855,22
COCOC,,,,0.25,1
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,1,0.24934251385896444,0.3415665770501265,0.5909090909090909,11
CCNc1nc(N)nc(n1)Cl,0,0.8,0.0,0.8,5
[O-][N+](=O)c1c(C)cccc1C,1,0.11602273981675681,0.5839772601832433,0.7,7
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,0,0.8076923076923077,0.0,0.8076923076923077,2
OC(=O)C1CC(N(C1(C)C)O)(C)C,0,0.8884601174104029,0.11153988258959727,1.0,6
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,1,0.28150203783317,0.46849796216683,0.75,6
O[C@@H](c1ccccc1)C#N,0,0.5974921593092091,0.03887147705442731,0.6363636363636364,14
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],0,0.9285714285714286,0.0,0.9285714285714286,3
CC1(OC1)c1ccc(cc1)Br,0,0.3144448239474791,0.28555517605252084,0.6,26
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,0,0.6153846153846154,0.0,0.6153846153846154,3
CC(C(C)(C)C)OP(=O)(F)C,0,0.6,0.0,0.6,2
COc1cccc(c1)N,1,0.08632770895229554,0.6914500688254822,0.7777777777777778,8
OC(=O)CP(=O)(O)C,0,0.36363636363636365,0.0,0.36363636363636365,3
Fc1ccc2c(c1)sc(n2)C(O)C,1,0.1095111160086091,0.32798888399139087,0.4375,7
Clc1ccc(cc1)c1nc2c(o1)cccc2,0,0.9285714285714286,0.0,0.9285714285714286,6
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,1,0.0,0.625,0.625,2
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,1,0.16346955796497079,0.8365304420350291,1.0,10
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,0,0.5451801724454134,0.45481982755458666,1.0,28
OCC=O,1,0.13333333333333333,0.15238095238095237,0.2857142857142857,2
CCCCN(CCCCO)N=O,1,0.0,0.909090909090909,0.9090909090909091,13
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,1,0.0,0.6153846153846154,0.6153846153846154,3
Clc1cccc(n1)Cl,0,0.3211920529801325,0.17880794701986755,0.5,8
CCl,,,,0.0,0
OC(=O)c1ccc(c2c1snn2)O,0,0.47580101095609467,0.0575323223772386,0.5333333333333333,17
CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,1,0.08165549307309247,0.29929688787928843,0.38095238095238093,10
CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,,,,0.23809523809523808,1
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,0,0.65,0.0,0.65,2
Clc1cccc(c1)NC(=O)N(C)C,0,0.6713850547142487,0.16194827861908473,0.8333333333333334,6
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,1,0.3261585075326089,0.3634966648811842,0.6896551724137931,13
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,0,0.7272727272727273,0.0,0.7272727272727273,3
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,1,0.0,0.6666666666666666,0.6666666666666666,12
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,1,0.27058748309143127,0.31274585024190205,0.5833333333333334,20
OCCBr,1,0.0,0.2857142857142857,0.2857142857142857,6
N#CCC[C@H](C#N)C,0,0.375,0.0,0.375,4
ClNc1nc(NCl)nc(n1)NCl,,,,0.16666666666666666,0
COC(=O)c1ccc(cc1)O,0,0.4564564564564564,0.2102102102102102,0.6666666666666666,3
O=C1C=CC(=NC(=O)C)C=C1,0,0.637334571627583,0.362665428372417,1.0,8
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,0,0.6300043024437157,0.3699956975562843,1.0,12
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,0,0.16273584905660377,0.08726415094339622,0.25,3
Oc1ccc2c(c1)nc([nH]2)N,0,0.6153846153846154,0.0,0.6153846153846154,2
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,0,0.6190476190476191,0.0,0.6190476190476191,2
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0,0.8333333333333335,0.0,0.8333333333333334,2
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,1,0.08500303582270796,0.6927747419550698,0.7777777777777778,8
C/C(=N\O)/CC,,,,1.0,1
OCCN(C(=O)Nc1ccccc1)C,0,0.6097197645411637,0.05694690212550288,0.6666666666666666,29
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,1,0.0,1.0,1.0,24
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,0,0.6153846153846154,0.0,0.6153846153846154,7
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],1,0.3583617747440273,0.6416382252559727,1.0,4
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0,0.7619047619047619,0.0,0.7619047619047619,4
Cc1ccccc1N,1,0.07188649832879251,0.8031135016712075,0.875,12
Cc1cc(C)c(c(c1N)C)N,1,0.21300358018844517,0.5012821340972691,0.7142857142857143,59
O=C1c2ccccc2-c2c1c1ccccc1cc2,0,0.5116892304723929,0.30649258770942533,0.8181818181818182,10
O=NN1CCC(=O)NC1=O,1,0.04207086643801482,0.45792913356198517,0.5,19
BrCCOC(=O)CC(C(=O)OCCBr)O,1,0.20427866154690072,0.4320849748167357,0.6363636363636364,7
Fc1cc(F)c2c(c1)nccc2,1,0.0,0.6153846153846154,0.6153846153846154,2
NCC=C,0,0.3333333333333333,0.0,0.3333333333333333,2
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,1,0.11676074943239503,0.22806683677450157,0.3448275862068966,33
CCCCCCCCC(=O)OCC=C,0,0.944494857872132,0.055505142127867835,1.0,119
O=c1oc2cccc3c2c2c1cccc2cc3,1,0.0,0.8461538461538463,0.8461538461538461,2
O=C1C=CC(=O)C=C1,0,0.2845547309833024,0.14401669758812616,0.42857142857142855,10
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0,0.6896551724137931,0.0,0.6896551724137931,3
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,1,0.026006592045256394,0.8906600746214103,0.9166666666666666,65
Cc1ncc(nc1)C,0,0.6666666666666666,0.0,0.6666666666666666,2
CNC(=O)ONC(=O)NC,0,0.29640434628861667,0.20359565371138327,0.5,10
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,0,0.5263157894736842,0.0,0.5263157894736842,6
Cc1cc2ncccc2c2c1n(C)c(n2)N,1,0.1780018761726079,0.4886647904940588,0.6666666666666666,4
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,1,0.0,0.7894736842105263,0.7894736842105263,6
O=c1cc(n(n1c1ccccc1)C)C,1,0.20836654176566813,0.32496679156766517,0.5333333333333333,21
NC(=O)OC1CO1,1,0.20408163265306123,0.7959183673469388,1.0,3
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,0,0.631578947368421,0.0,0.631578947368421,2
O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,,,,0.19230769230769232,0
ClC(Cl)Cl,,,,0.0,0
CN=C=S,0,0.15238095238095237,0.13333333333333333,0.2857142857142857,2
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,0,0.6761727736779938,0.10954151203629192,0.7857142857142857,44
ClCC#N,,,,0.16666666666666666,0
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,1,0.25699054385190295,0.2985650117036527,0.5555555555555556,15
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,1,0.04088697235004598,0.4808521580847366,0.5217391304347826,28
Clc1ccc(cc1)S(=O)(=O)C,0,0.3134952242943119,0.11507620427711664,0.42857142857142855,74
Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,1,0.0,0.6470588235294119,0.6470588235294118,3
CCCC(=C)C=O,1,0.257542158733433,0.4091245079332336,0.6666666666666666,8
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,0,0.38011255176442366,0.3698874482355764,0.75,8
CCOc1cccc(c1)N,1,0.23935558112773303,0.5606444188722671,0.8,3
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,0,0.44925309177629774,0.026937384414178363,0.47619047619047616,43
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0,0.9052279698108006,0.09477203018919944,1.0,9
NC=O,,,,0.16666666666666666,0
N#CC(O)(C)C,,,,0.375,1
O=Cc1cccc(c1)c1ccccc1,0,0.3337378640776699,0.2912621359223301,0.625,2
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,1,0.08145703663478007,0.5707168764086983,0.6521739130434783,8
Cc1cccc(c1N)C,1,0.0,0.6666666666666666,1.0,3
Fc1cnc2c(c1)c1ncccc1cc2,1,0.3726156846078848,0.4735381615459613,0.8461538461538461,5
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,1,0.21579799925281667,0.4765096930548756,0.6923076923076923,54
O=C/C(=C(/C(=O)O)\Cl)/C,1,0.0,0.5454545454545454,0.5454545454545454,3
c1ccc2c(c1)oc1c2cccc1,1,0.24,0.35999999999999993,0.6,5
OC(=O)Cc1ccccc1Cl,0,0.44340499571860126,0.10204954973594416,0.5454545454545454,67
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,0,0.5935558760888678,0.40644412391113216,1.0,6
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,1,0.05797155180078598,0.2753617815325473,0.3333333333333333,270
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,1,0.12414081485008269,0.3541200547151347,0.4782608695652174,27
BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,1,0.2095219240621757,0.7904780759378244,1.0,17
ON=C1CCCCC1,0,0.2222222222222222,0.0,0.2222222222222222,2
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,1,0.08215370595382745,0.8178462940461726,0.9,40
NCCc1c[nH]c2c1cccc2.Cl,0,0.9166666666666667,0.0,0.9166666666666666,2
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,1,0.26414092263588695,0.4025257440307797,0.6666666666666666,8
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,1,0.12451270811914623,0.4544346603019064,0.5789473684210527,15
O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,0,0.31705331622768973,0.040089540915167386,0.35714285714285715,8
CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,1,0.326258909863758,0.393741090136242,0.72,4
OC1C2OC2c2c(C1O)cccn2,0,0.6428571428571429,0.0,0.6428571428571429,2
COS(=O)(=O)C,1,0.0,0.375,0.375,13
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,1,0.1774076716270895,0.2809256617062438,0.4583333333333333,28
Clc1cccc(c1)C(=O)O,0,0.7777777777777778,0.0,0.7777777777777778,6
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,1,0.09685107404250817,0.5031489259574918,0.6,73
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,1,0.0,0.8399999999999999,0.84,8
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,1,0.3646308113035551,0.6353691886964449,1.0,4
NCCN1CCNCC1,1,0.16666666666666666,0.5,0.6666666666666666,4
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0,0.8269230769230769,0.0,0.8269230769230769,2
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,0,1.0,0.0,1.0,8
ONc1nc2c(n1C)ccc1c2nc(C)cn1,1,0.19191919191919193,0.36363636363636365,0.5555555555555556,3
N#N=Nc1nc2c([nH]1)cccc2,1,0.15733501694174087,0.4259983163915925,0.5833333333333334,23
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0,0.75,0.0,1.0,5
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,0,0.11411411411411411,0.10810810810810811,0.2222222222222222,2
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,0,1.0,0.0,1.0,19
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,1,0.21794871794871795,0.782051282051282,1.0,4
Clc1ccc2c(c1)nc(n2C)N,0,0.3076923076923077,0.3076923076923077,0.6153846153846154,2
CC(c1ccccc1)CN=N#N,1,0.20204542048935473,0.3812879128439786,0.5833333333333334,21
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,,,0.2647058823529412,1
ClCCCBr,1,0.1177304964539007,0.2156028368794326,0.3333333333333333,18
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,0,1.0,0.0,1.0,4
COc1ccc(cc1)[N+](=O)[O-],1,0.22844500452639888,0.5897368136554192,0.8181818181818182,11
CCOC(=O)CC(O)C,0,0.3187841546534929,0.09788251201317379,0.4166666666666667,47
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,1,0.29956681106297905,0.700433188937021,1.0,5
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2
O=Nc1nccn1C,1,0.07290067967550976,0.20487709810226803,0.2777777777777778,4
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,1,0.0,0.625,0.625,5
OC(=O)c1cccc(c1Cl)Cl,0,0.7,0.0,0.7,2
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,1,0.13084465523809174,0.3691553447619083,0.5,137
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,1,0.0,0.9,0.9,5
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,1,0.0,1.0,1.0,5
c1ccc2c(n1)c1ncccc1cc2,0,0.4699587416193914,0.38718411552346566,0.8571428571428571,4
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,,,,0.19047619047619047,0
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,,,,1.0,1
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,0,0.6186054928225121,0.38139450717748785,1.0,30
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,0,0.1964994789794267,0.16350052102057328,0.36,37
CC(C1CCC2(CC1)OC2)(C)C,0,0.8152096151094578,0.18479038489054228,1.0,15
CCN(C(=O)N(C)C)N=O,1,0.0,0.5454545454545454,0.5454545454545454,20
COc1ccc2c(c1)oc(=O)cc2CBr,0,0.3246560253656278,0.27534397463437216,0.6,52
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,1,0.07889502017329932,0.46655952528124617,0.5454545454545454,7
OCCSN=O,,,,0.25,1
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,1,0.0,1.0,1.0,19
CCOC(=O)C[n+]1csc2c1cccc2,0,0.25954479236606254,0.10409157127030111,0.36363636363636365,20
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,1,0.3502206519018154,0.4497793480981847,0.8,87
CC(=O)OCc1ccco1,1,0.19900947510660116,0.21765719156006552,0.4166666666666667,21
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,1,0.1295036881635514,0.6204963118364486,0.75,11
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,1,0.03637569208326565,0.8802909745834011,0.9166666666666666,83
OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,0,0.18582363346970135,0.09989065224458432,0.2857142857142857,12
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],1,0.17976625925595507,0.5475064680167723,0.7272727272727273,16
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,1,0.11065540812223562,0.8893445918777645,1.0,50
CC(=O)c1cccc(c1)[N+](=O)[O-],1,0.17201834862385323,0.6613149847094801,0.8333333333333334,5
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],1,0.0,0.8888888888888888,0.8888888888888888,20
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,1,0.0,1.0,1.0,3
[O-][N+](=O)c1cccc(c1N)O,1,0.24018983758111506,0.5098101624188849,0.75,10
ClCCOP(=O)(OCCCl)OCCCl,0,0.19546454483062894,0.17953545516937103,0.375,17
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,1,0.41065535124941066,0.5893446487505893,1.0,8
ClC(=O)c1cccc(c1)[N+](=O)[O-],1,0.0,0.6923076923076923,0.6923076923076923,5
CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,0,0.7500000000000001,0.0,0.75,2
ClCC(CBr)(Br)C,0,0.772782503037667,0.22721749696233293,1.0,5
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,0,0.5640319037963972,0.07233173256723902,0.6363636363636364,6
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,1,0.38143661458403005,0.6185633854159699,1.0,15
CC(=O)NS(=O)(=O)c1ccc(cc1)N,1,0.12273856056740123,0.21059477276593208,0.3333333333333333,31
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,1,0.04664112509816053,0.9533588749018395,1.0,18
O=CN(c1ccc2c(c1)cccc2)O,0,0.3956521739130434,0.3043478260869565,0.7,2
O(Cc1ccccc1)CC1OC1,1,0.0,1.0,1.0,3
Nc1cccc(c1)c1ccccc1,1,0.15110361836970437,0.8488963816302958,1.0,25
CCSCC[C@@H](C(=O)O)N,0,0.5833333333333334,0.0,0.5833333333333334,2
OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,1,0.17226426994638913,0.6610690633869443,0.8333333333333334,4
[O-][n+]1ncc2c(c1)cccc2,0,0.2444352141483969,0.21710324739006465,0.46153846153846156,34
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,0,0.2630482364251378,0.11195176357486217,0.375,84
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,1,0.08297072759388543,0.8503626057394478,0.9333333333333333,20
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,0,0.5575279966818748,0.4424720033181253,1.0,6
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,0,0.18982637536106003,0.11017362463893994,0.3,5
CCN(c1ccc(c(c1)O)N=O)CC.Cl,0,0.5701357466063349,0.35294117647058826,0.9230769230769231,2
O=NN1CSCC1C(=O)O,1,0.12121212121212122,0.2121212121212121,0.3333333333333333,3
CCC/C=N\O,0,0.16,0.09,0.25,3
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,1,0.0,0.7142857142857143,0.7142857142857143,2
Nc1nc2c(n1C)c(C)cc1c2nccn1,1,0.0,0.7857142857142857,0.7857142857142857,9
ClCCNCCCl,1,0.06385490448594118,0.2694784288473921,0.3333333333333333,6
CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,0,1.0,0.0,1.0,15
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,0,0.4743175645055608,0.19234910216110587,0.6666666666666666,44
COC(=O)C1OC1c1ccccc1,0,0.4834653181369229,0.1319192972476925,0.6153846153846154,37
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,0,0.5172413793103449,0.23275862068965514,0.75,3
COc1ccc(cc1N)N,1,0.0,0.75,0.75,12
CCn1c(N)nc2c1c(C)cc1c2cccn1,1,0.2966804979253112,0.3875300283904783,0.6842105263157895,2
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,1,0.0,0.8,0.8,10
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,1,0.16539086377652004,0.83460913622348,1.0,211
Nc1ccccc1SCCSc1ccccc1N,1,0.1549785319698913,0.44502146803010867,0.6,76
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,1,0.12681234251516588,0.7679244995900973,0.8947368421052632,30
Oc1cc(Cl)cc(c1)Cl,0,0.5555555555555556,0.0,0.5555555555555556,2
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
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,1,0.08629690026151184,0.9137030997384881,1.0,20
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,1,0.18592604851127656,0.5833047207194928,0.7692307692307693,15
ClCc1ccc(cc1)[N+](=O)[O-],1,0.17275393228472408,0.6454278858970942,0.8181818181818182,4
[O-][N+](=C1CCCC1)[O-],,,,0.2857142857142857,1
COS(=O)(=O)F,,,,0.125,0
CN(CCN(c1ccccn1)Cc1cccs1)C,0,0.6666666666666666,0.0,0.6666666666666666,2
NC(=O)Nc1nc2c([nH]1)cccc2,1,0.1676090102898623,0.18953384685299482,0.35714285714285715,24
O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,1,0.0,0.25806451612903225,0.25806451612903225,3
CSc1nnc(c(=O)n1N)C(C)(C)C,,,,0.29411764705882354,1
CNC,,,,0.16666666666666666,0
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,1,0.062335844835487576,0.9376641551645124,1.0,19
FC(C(C(Cl)(F)F)(F)F)Cl,0,1.0,0.0,1.0,2
OC(=O)[C@H](CC[S@](=O)(=N)C)N,0,0.7112078809984714,0.28879211900152846,1.0,27
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,1,0.10268282363441912,0.522317176365581,0.625,19
O=NN(C)C,1,0.037942080569487134,0.3906293480019414,0.42857142857142855,54
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,1,0.0,0.5517241379310345,0.5517241379310345,2
CCN(S(=O)(=O)c1ccc(cc1)N)CC,1,0.19009373077295227,0.30990626922704767,0.5,54
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,1,0.044716288698597915,0.7552837113014021,0.8,16
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,0,0.3181818181818182,0.0,0.3181818181818182,4
Nc1ccccc1.Cl,1,0.300123609394314,0.4998763906056861,0.8,8
OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,0,0.1933884969055132,0.08661150309448681,0.28,7
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,0,0.6543685917097538,0.34563140829024624,1.0,8
CC(CC(O)C)C,0,0.7866789441375077,0.21332105586249234,1.0,18
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0,0.5011707363692837,0.20471161657189277,0.7058823529411765,3
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,0,0.24965019605290992,0.19479424839153456,0.4444444444444444,7
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,1,0.12368574766355139,0.5638142523364486,0.6875,6
CNc1ncnc(c1)Oc1ccc(cc1)N,1,0.03848711985182704,0.29484621348150625,0.3333333333333333,16
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1,0.10160728558414919,0.5233927144158508,0.625,386
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],1,0.11321728386339529,0.38678271613660475,0.5,342
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,1,0.1312768585017785,0.18690495968003962,0.3181818181818182,32
OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],1,0.0598752989541933,0.41071293633992434,0.47058823529411764,422
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,0,0.5333333333333333,0.0,0.5333333333333333,34
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,0,0.4482758620689655,0.0,0.4482758620689655,5
c1ccc(cc1)Oc1ccccc1,0,0.30731707317073176,0.2926829268292683,0.6,2
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,1,0.16872489761519113,0.5646084357181422,0.7333333333333333,8
Clc1ccc(cc1)Br,0,0.5130269332301762,0.23697306676982377,0.75,116
[O-][N+](=O)c1ccc2c(c1)ncn2C,1,0.0,1.0,1.0,5
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0,0.7307692307692307,0.0,0.7307692307692307,4
CNc1ccc2c(c1N)cccn2,1,0.29702970297029707,0.30297029702970296,0.6,2
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,1,0.033804371572133236,0.9661956284278668,1.0,29
C=CC(=O)OCC(C)(C)C,0,0.5555555555555556,0.0,0.5555555555555556,2
COc1ccc(cc1)C1OC1C,1,0.2372370488611535,0.3082174965933919,0.5454545454545454,79
O=NN1CCSC1C(C(C(C(O)C)O)O)O,1,0.16853430069321937,0.49813236597344734,0.6666666666666666,11
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,0,1.0,0.0,1.0,3
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0,1.0,0.0,1.0,3
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)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[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,1,0.0964264828484836,0.9035735171515163,1.0,10
c1ccc2c(c1)c(OCC1CO1)ns2,1,0.0,1.0,1.0,7
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,1,0.0,1.0,1.0,4
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,,,,0.26666666666666666,1
OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,0,1.0,0.0,1.0,3
c1cc2Cc3c4c2c(c1)ccc4ccc3,1,0.18918918918918917,0.5885885885885885,0.7777777777777778,4
CC(C(C)(C)C)OP(=O)(Cl)C,,,,1.0,1
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,0,0.8134952754071234,0.061504724592876585,0.875,96
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,1,0.32795345126397407,0.37204654873602594,0.7,43
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,0,0.7272727272727273,0.0,0.7272727272727273,2
CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,0,0.4511846269613171,0.1321487063720163,0.5833333333333334,79
NC(=O)c1ccccc1C(F)(F)F,0,0.5288366511435099,0.05449668218982354,0.5833333333333334,45
CCCCOP(=O)(Oc1ccccc1)OCCCC,0,0.412437489712201,0.08756251028779902,0.5,37
Cc1ccc(c(c1)S(=O)(=O)O)N,1,0.18005879470847622,0.35840274375306214,0.5384615384615384,3
CN(C(=O)NC)N=O,1,0.1057089931247874,0.39429100687521257,0.5,28
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,1,0.4031572064552373,0.5059337026356718,0.9090909090909091,12
O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0,0.9052279698108006,0.09477203018919944,1.0,9
COc1cc(O)nc(n1)NC(=O)N,0,0.8333333333333334,0.0,0.8333333333333334,23
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,1,0.0,0.631578947368421,0.631578947368421,2
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,1,0.1951530612244898,0.3673469387755102,0.5625,3
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,0,0.6153846153846154,0.0,0.6153846153846154,3
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,1,0.0,0.7777777777777778,0.7777777777777778,3
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,0,0.6940424099629754,0.30595759003702455,1.0,11
[O-][n+]1cccc2c1C=CC1C2O1,0,0.3274229424849063,0.20591039084842708,0.5333333333333333,5
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1,0.26666666666666666,0.7333333333333333,1.0,2
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,1,0.08404865651171643,0.8856483131852534,0.9696969696969697,21
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,1,0.1317334056814728,0.7913435173954503,0.9230769230769231,25
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],1,0.0,0.5714285714285714,0.5714285714285714,2
CNc1ccc2c(c1C)nc(cn2)C,1,0.13649656011764907,0.863503439882351,1.0,6
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,1,0.0,0.7647058823529411,0.7647058823529411,3
Fc1ccc2c(n1)cccc2,1,0.14242826008722448,0.31211719445823,0.45454545454545453,157
C=CS(=O)(=O)C,,,,0.0,0
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,,,,0.25,1
CCOc1ccc2c(c1)sc(n2)N,1,0.23541164878584406,0.43125501788082254,0.6666666666666666,25
CC1(CO1)C1CO1,1,0.1783639883833495,0.8216360116166506,1.0,13
CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,0,0.434719046854089,0.019826407691365473,0.45454545454545453,16
O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],1,0.08367536531656719,0.41632463468343284,0.5,483
OC(=O)Cn1cncn1,0,0.38461538461538464,0.0,0.38461538461538464,7
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,1,0.07831401720035029,0.22168598279964968,0.3,15
OC(=O)/C=C\C1C(C1(C)C)C(=O)O,0,0.46153846153846156,0.0,0.46153846153846156,5
O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,0,0.30340750494296514,0.1581309565954964,0.46153846153846156,29
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,0,0.8571428571428571,0.0,0.8571428571428571,7
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,1,0.07693122181527928,0.8119576670736096,0.8888888888888888,24
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,1,0.0,0.6428571428571429,0.6428571428571429,5
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,0,0.44379795588864446,0.09786871077802214,0.5416666666666666,9
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,0,0.7272727272727273,0.0,0.7272727272727273,5
Nc1ccc(cc1)Sc1ccc(cc1)N,1,0.0,0.8571428571428571,0.8571428571428571,2
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,0,0.3684210526315789,0.0,0.3684210526315789,4
CC(OC(=O)C(=C)C)C,0,0.4389777424896652,0.06102225751033477,0.5,28
[O-][N+](=O)c1cccc2c1snc2Cl,1,0.0,0.625,0.625,3
CCP(=O)(OCC)OCC,,,,0.21052631578947367,1
[O-][N+](=O)CCl,1,0.10323010323010325,0.18248418248418247,0.2857142857142857,14
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,1,0.0,0.8888888888888887,0.8888888888888888,2
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,1,0.10141228517951337,0.7874766037093756,0.8888888888888888,17
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,1,0.0,1.0,1.0,5
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,1,0.0,1.0,1.0,9
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],0,0.9666666666666667,0.0,0.9666666666666667,2
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,0,0.6190476190476191,0.0,0.6190476190476191,4
COc1ccn(c(=O)n1)CC(CN=N#N)O,1,0.0,0.65,0.65,2
O=C=S,,,,0.0,0
CCOC(=O)CBr,0,0.330029624522299,0.11441481992214543,0.4444444444444444,34
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.0601658124553789,0.689834187544621,0.75,13
O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,0,0.22657452265602734,0.10675881067730596,0.3333333333333333,9
O=C=Nc1ccc(cc1)N=C=O,1,0.0,0.5,0.5,3
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],0,0.9473684210526315,0.0,0.9473684210526315,3
OC(=O)c1n[nH]c(n1)S(=O)(=O)N,,,,0.38461538461538464,1
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,1,0.0,1.0,1.0,6
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,0,0.17315680166147457,0.07684319833852545,0.25,3
[O-]P(=O)([O-])[O-].[Fe+3],,,,0.2,0
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,1,0.0,0.75,0.75,2
CNN=NC,,,,1.0,1
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,1,0.08582648409853173,0.9141735159014682,1.0,25
C/C=C/c1cccc(c1OC)OC,0,0.5714285714285714,0.0,0.5714285714285714,4
Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,1,0.0,0.9,0.9,14
OCCN1CN(CCO)CN(C1)CCO,0,0.41998877035373383,0.08001122964626614,0.5,12
NNc1ccccc1.Cl,1,0.2913055192308956,0.5420278141024377,0.8333333333333334,20
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,0,0.3736062764624973,0.24544134258512185,0.6190476190476191,5
O=Cc1cccc2c1nccc2,1,0.25195446210467803,0.31947410932389336,0.5714285714285714,151
OCC(C(C(C1SCCN1N=O)O)O)O,1,0.35714285714285715,0.6428571428571428,1.0,2
O=NN(C(=O)Oc1cccc2c1cccc2)C,1,0.15581246596315929,0.34418753403684066,0.5,85
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,1,0.0,0.9642857142857143,0.9642857142857143,10
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,1,0.0,0.8999999999999999,0.9,8
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,1,0.10977706390991172,0.7402229360900884,0.85,9
Fc1cnc2c(c1)ccc1c2cccc1,1,0.3176132612458291,0.4516175079849401,0.7692307692307693,8
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,0,0.8,0.0,0.8,3
Cc1ccc2c(c1)cc1c(c2)cccc1,1,0.14034445311666865,0.7485444357722202,0.8888888888888888,25
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,1,0.2930646603296555,0.5402686730036779,0.8333333333333334,12
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0,0.2278941723498814,0.1357421912864822,0.36363636363636365,10
CCCCCCC1OC1,0,0.8115942028985507,0.18840579710144928,1.0,11
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,1,0.0,0.7857142857142857,0.7857142857142857,6
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,1,0.0,0.8260869565217391,0.8260869565217391,3
CCCCCC(/C=C/C=O)O,0,0.3737692601662862,0.054802168405142335,0.42857142857142855,61
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,0,0.42857142857142855,0.0,0.42857142857142855,6
CCC(=O)O,0,0.7324584748095805,0.06754152519041938,0.8,32
Cc1ccc(c2c1c1ccccc1[nH]2)C,1,0.0,0.7142857142857143,0.7142857142857143,6
Nc1cccc2c1C(=O)c1ccccc1C2=O,1,0.0,1.0,1.0,12
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],1,0.053324178340157444,0.8216758216598424,0.875,49
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,1,0.184085013806376,0.3948623546146766,0.5789473684210527,3
O=C1C=CC(=O)N1,,,,0.2857142857142857,1
C/C=C/c1cc(OC)ccc1OC,0,0.375,0.375,0.75,4
O=C=Nc1cccc2c1cccc2N=C=O,1,0.11729947993819488,0.3372459746072596,0.45454545454545453,31
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,0,0.3505352198057755,0.29652360372363623,0.6470588235294118,26
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,1,0.12294193575594556,0.16277234995834014,0.2857142857142857,47
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0,0.24107993252751558,0.044634353186770184,0.2857142857142857,45
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,0,0.3873057691386831,0.2213898830352299,0.6086956521739131,9
CC/N=N/O.[K+],1,0.0,0.8333333333333334,0.8333333333333334,5
C=COC(=O)C=C,0,0.2594731908531659,0.040526809146834104,0.3,21
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,0,1.0,0.0,1.0,4
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,1,0.10871044550928818,0.3712895544907117,0.48,96
ClC/C=C\Cl,1,0.0,1.0,1.0,6
Cc1cccc2c1cc1ccccc1c2,1,0.17689759732211008,0.7119912915667788,0.8888888888888888,42
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,0,0.7368421052631577,0.0,0.7368421052631579,9
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,0,0.7939755479897916,0.056024452010208385,0.85,11
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,0,1.0,0.0,1.0,11
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,0,0.7272727272727273,0.0,0.7272727272727273,3
CCOC(=O)CC(C)C,0,0.4266461143913024,0.11880843106324307,0.5454545454545454,47
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,1,0.05200461274723849,0.30093656372334976,0.35294117647058826,22
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,0,0.6666666666666666,0.0,0.6666666666666666,3
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,0,0.7222222222222222,0.0,0.7222222222222222,6
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,1,0.17974873572946745,0.5894820335013018,0.7692307692307693,29
Oc1cc(=O)[nH]c(n1)N,0,0.25,0.0,0.25,3
BrCC(Br)(Br)Br,,,,0.2,0
Oc1ccc2c(c1)cc[nH]2,0,0.8181818181818183,0.0,0.8181818181818182,2
Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6363636363636364,0.6363636363636364,4
Clc1nc2ccccc2nc1Cl,1,0.12864568126115367,0.24635431873884636,0.375,34
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,1,0.04782535730938309,0.42276287798473455,0.47058823529411764,89
Cc1ccc2c(c1)nn[nH]2,1,0.2642373931929771,0.2812171522615683,0.5454545454545454,97
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],1,0.0,0.5714285714285714,0.5714285714285714,5
Nc1cc(Cl)c(c(c1)Cl)N,1,0.18731100059998954,0.31268899940001044,0.5,46
Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,1,0.0,0.42857142857142855,0.42857142857142855,2
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,1,0.05955825910367157,0.8495326499872375,0.9090909090909091,16
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,0,0.7619047619047619,0.0,0.7619047619047619,4
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,1,0.12171708023908713,0.6055556470336402,0.7272727272727273,11
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,1,0.055112595058035424,0.5812510413056009,0.6363636363636364,12
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,1,0.0,0.6923076923076923,0.6923076923076923,7
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,1,0.2362019417470746,0.44561624007110723,0.6818181818181818,21
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,1,0.1196809055725654,0.4097308591333169,0.5294117647058824,120
CC(=O)Nc1ccnc2c1cccc2,0,0.8,0.0,0.8,2
C=CCCCC[C@@H]1OC1,1,0.0,0.6,0.6,3
CNC[C@H](c1cccc(c1)O)O,0,0.9230769230769231,0.0,0.9230769230769231,4
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],1,0.28776978417266186,0.33723021582733814,0.625,2
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,1,0.0,1.0,1.0,12
Cn1nc(c(c1)C(=O)O)C(F)F,0,0.2916666666666667,0.0,0.2916666666666667,6
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,0,0.8421052631578947,0.0,0.8421052631578947,9
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,1,0.15581753659744374,0.34418246340255626,0.5,93
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,1,0.0,1.0,1.0,15
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,1,0.0,1.0,1.0,4
CN(C[C@@H](Cl)C)C,1,0.08625336927223719,0.1994609164420485,0.2857142857142857,7
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0,0.5714285714285714,0.0,0.5714285714285714,4
CCOC(=O)N(C)C,1,0.0411520797241216,0.4032923647203228,0.4444444444444444,9
CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],1,0.017080447448427044,0.4611804221167904,0.4782608695652174,24
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,1,0.0,0.6842105263157895,0.6842105263157895,2
O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,0,0.33227649307164714,0.12226896147380735,0.45454545454545453,24
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,1,0.3103227085805033,0.5396772914194966,0.85,14
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],1,0.09981343998281289,0.5523604730606654,0.6521739130434783,135
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,1.0,1
C=Cc1ccncc1,0,0.3010136315973436,0.09898636840265643,0.4,16
CNC(=O)Oc1ccc(cc1)c1ccccc1,0,0.43184079601990055,0.3681592039800995,0.8,4
CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,0,0.8008009751001218,0.1991990248998781,1.0,8
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0,0.43508103799486314,0.2792046762908511,0.7142857142857143,8
CCNc1nc(O)nc(n1)NC(C)(C)C,0,0.6153846153846154,0.0,0.6153846153846154,3
OCC(CBr)(Br)C,0,0.35166479610924056,0.102880658436214,0.45454545454545453,3
O=CN(c1ccc(cc1)c1ccccc1)O,0,0.5389326334208224,0.2388451443569554,0.7777777777777778,3
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],1,0.0,0.7619047619047619,0.7619047619047619,21
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,0,0.634321772579636,0.3656782274203641,1.0,15
C=CCc1cc(OC)c2c(c1)OCO2,0,0.6153846153846154,0.0,0.6153846153846154,3
CC(OP(=O)(F)C)C,,,,1.0,1
O=C1NC(=O)N[C@@]1(C)c1ccccc1,0,0.4052114627274567,0.06537677256666097,0.47058823529411764,6
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,1,0.09208446419517433,0.24124886913815902,0.3333333333333333,7
NCC(=O)O,0,0.8,0.0,0.8,10
ONc1cccc(c1)c1ccccc1,1,0.0,1.0,1.0,5
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0,1.0,0.0,1.0,7
CCOc1ccccc1C(=O)N,0,0.3652619963823702,0.17319954207916824,0.5384615384615384,35
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,1,0.4731662410139767,0.5268337589860234,1.0,10
CCOC(=O)OC(=O)OCC,0,0.5714285714285714,0.0,0.5714285714285714,3
O=NN(Cc1ccc(cc1)Cl)C,1,0.2111368909512761,0.4252267454123603,0.6363636363636364,3
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0,0.8610251057901839,0.1389748942098161,1.0,18
OC(=O)c1cccnc1,0,0.40573945711590276,0.048805997429551766,0.45454545454545453,48
CCNCC,0,0.5,0.0,0.5,5
Cc1ccc2c(n1)cccc2,1,0.15418805979222877,0.3124786068744379,0.4666666666666667,180
OC(=O)CCCCC1SCC2C1NC(=O)N2,0,0.9584862904593519,0.041513709540648015,1.0,22
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,1,0.0,0.631578947368421,0.631578947368421,2
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.6363636363636364,0.6363636363636364,50
O[C@H]1C=CC=C[C@@H]1O,1,0.12029161603888214,0.8797083839611178,1.0,5
CCCn1c(OCCC)nc2c(c1=O)cccc2,0,0.5500948766603416,0.14990512333965844,0.7,7
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,0,0.8710705746922872,0.12892942530771273,1.0,13
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,0,1.0,0.0,1.0,5
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,0,0.5198009465478842,0.23019905345211583,0.75,7
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,0,0.909090909090909,0.0,0.9090909090909091,4
Fc1cc2cccnc2c(c1)F,1,0.0,0.6923076923076923,0.6923076923076923,4
BrCCOC(=O)C=C,0,0.2777777777777778,0.2777777777777778,0.5555555555555556,2
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,0,1.0,0.0,1.0,3
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0,0.7692307692307693,0.0,0.7692307692307693,2
NC(=S)c1c(Cl)cccc1Cl,0,0.2878264803218971,0.07580988331446654,0.36363636363636365,39
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,1,0.0,0.9565217391304349,0.9565217391304348,13
CN(CCN(c1ccccn1)Cc1ccccc1)C,0,0.8235294117647058,0.0,0.8235294117647058,5
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],1,0.0,0.7272727272727273,0.7272727272727273,3
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,1,0.0,0.875,0.875,2
c1ccc2-c3c(Cc2c1)cccc3,1,0.11412044274904633,0.4858795572509536,0.6,16
OC1C=CC2C(C1O)O2,1,0.22222222222222224,0.7777777777777779,1.0,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,1,0.0,0.9444444444444444,0.9444444444444444,7
O=C1c2ccccc2-c2c1ccc1c2cccc1,1,0.45059287812433974,0.5494071218756602,1.0,14
Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,0,0.2958312842404327,0.14166871575956733,0.4375,43
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,1,0.1651376146788991,0.6174710809732747,0.782608695652174,4
O=c1[nH][nH]c(=O)c2c1cccc2,0,0.6666666666666666,0.0,0.6666666666666666,2
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],1,0.015245773984545014,0.434754226015455,0.45,26
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,1,0.11259842519685041,0.6874015748031497,0.8,8
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,1,0.0,0.9090909090909091,0.9090909090909091,31
ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,1,0.1780432075962183,0.7108456812926706,0.8888888888888888,16
Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,0,0.4117647058823529,0.0,0.4117647058823529,10
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,0,1.0,0.0,1.0,4
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,1,0.0,0.7777777777777778,0.7777777777777778,7
Fc1c(F)c(F)c(c(c1Cl)F)Cl,0,0.8333333333333334,0.0,0.8333333333333334,3
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,1,0.1514323750984445,0.8485676249015556,1.0,151
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,0,0.65,0.35000000000000003,1.0,2
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,1,0.0,0.7333333333333333,0.7333333333333333,16
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,1,0.10013471841166545,0.8998652815883345,1.0,49
N#CCC[C@](C#N)(CBr)Br,0,0.3,0.0,0.3,2
Cc1ccc(cc1)C(C)(C)C,0,0.28535477042816954,0.21464522957183044,0.5,140
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,0,0.3280412840298629,0.10053014454156567,0.42857142857142855,65
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0,0.7272727272727273,0.0,0.7272727272727273,3
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,1,0.0,0.6363636363636364,0.6363636363636364,3
CC(=O)OCN=[N+](C)[O-],0,0.18770567034541424,0.08502160238185848,0.2727272727272727,13
COc1ccc(cc1)Nc1ccc(cc1)OC,0,0.28973843058350096,0.28169014084507044,0.5714285714285714,2
Cn1c(N)nc2c1c1cccnc1cc2,1,0.0,0.75,0.75,5
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,0,0.9444444444444444,0.0,0.9444444444444444,9
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,1,0.051103368176538905,0.18699186991869918,0.23809523809523808,5
ClC(=O)c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6666666666666666,0.6666666666666666,2
O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,,,,0.3076923076923077,1
OOC1(C)c2ccccc2-c2c1cccc2,1,0.06185066578975647,0.3227647188256282,0.38461538461538464,176
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,0,0.6923076923076923,0.0,0.6923076923076923,2
Cc1cc2c(nc1N)[nH]c1c2cccc1,1,0.0,0.625,0.625,2
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,0,0.642857142857143,0.0,0.6428571428571429,3
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,0,0.5789473684210527,0.0,0.5789473684210527,2
CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,0,0.44018133759826655,0.021357123940195028,0.46153846153846156,17
COc1ccc(cc1)N=O,1,0.1557512453851326,0.38970330006941284,0.5454545454545454,95
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,0,0.90870622457207,0.09129377542793,1.0,20
Clc1ccc(c(c1)N)N,1,0.28011538844126127,0.3865512782254053,0.6666666666666666,7
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,,,,0.17647058823529413,0
COCCOCCOCCOC,0,0.689655172413793,0.3103448275862069,1.0,3
COP(=O)(OC=C(Cl)Cl)OC,1,0.11954765751211631,0.13045234248788368,0.25,4
CCCCOC(=O)c1ccc(cc1)O,0,0.6428571428571429,0.0,0.6428571428571429,7
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,1,0.0,1.0,1.0,6
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],1,0.0,0.6,0.6,3
NN(C(=O)C)C(=O)C,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,,,,1.0,1
Clc1c(Cl)cccc1Cl,0,0.8000000000000002,0.0,0.8,2
CN(c1ccc(cc1)N=Nc1ccccc1)C,1,0.32490365660906784,0.6750963433909322,1.0,25
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,1,0.0,1.0,1.0,15
CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,1,0.12705242994500812,0.35120843962020926,0.4782608695652174,27
CCCC/C=C/C=O,0,0.4242424242424242,0.2424242424242424,0.6666666666666666,3
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,1,0.4278414607143465,0.5721585392856534,1.0,15
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],1,0.0,0.7368421052631579,0.7368421052631579,11
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,1,0.152646444157957,0.8473535558420431,1.0,58
c1ccco1,0,0.19624060150375935,0.08947368421052632,0.2857142857142857,6
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,0,0.5163371596985271,0.15032950696813951,0.6666666666666666,14
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],1,0.03487695357783319,0.6493335727379563,0.6842105263157895,19
OCCOCCO,0,0.6666666666666666,0.3333333333333333,1.0,4
S(Cc1ccccc1)SCc1ccccc1,0,0.3168737132328961,0.11169771533853246,0.42857142857142855,50
ClC(=C1C=CC(=O)O1)Cl,1,0.13131313131313133,0.28535353535353536,0.4166666666666667,3
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],1,0.3192074344263798,0.6807925655736203,1.0,7