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Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],,1,0.09370024203532898,0.7729664246313378,0.8666666666666667,25
CCOC(=O)NNc1nncc2c1cccc2.Cl,,1,0.3163188897058638,0.6211811102941364,0.9375,12
O=c1[nH]cnc2c1cccc2,,1,0.3584794518020605,0.6415205481979395,1.0,114
O=NN1CSCC1C(=O)O,,1,0.12121212121212122,0.2121212121212121,0.3333333333333333,3
O=C/C=C/c1ccccc1,,1,0.2608695652173913,0.7391304347826088,1.0,3
COc1cc(CNC(=O)C(Br)C)ccc1O,,1,0.0,1.0,1.0,7
Cn1c(N)nc2c1cccc2,,1,0.11830345611406726,0.5483632105525994,0.6666666666666666,12
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.24232926710301364,0.5812001446616922,0.8235294117647058,12
Clc1cccc(c1)Cl,,0,0.8,0.0,0.8,4
COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,,0,1.0,0.0,1.0,5
Cc1ccc2c(c1C)cccc2,,1,0.26339124239601025,0.4366087576039897,0.7,17
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,,1,0.14157080897605132,0.5084291910239488,0.65,5
CNCCS(=O)(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,2
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,,1,0.482056860903892,0.5179431390961079,1.0,24
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,,1,0.09064846447303095,0.34685153552696896,0.4375,70
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],,1,0.04268116875548276,0.9573188312445172,1.0,20
NCCc1c[nH]c2c1cc(O)cc2,,0,0.6,0.0,0.6,4
CCCCSCCC(C(=O)O)N,,0,1.0,0.0,1.0,2
Oc1ccc(c2c1cccc2)O,,1,0.2927580893682589,0.7072419106317412,1.0,13
ON(c1ccc(cc1)Cl)C(=O)C,,0,0.42088407165306346,0.34834669757770587,0.7692307692307693,9
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,6
CNNCc1ccc(cc1)C(=O)NC(C)C,,0,0.9285714285714286,0.0,0.9285714285714286,5
BrCC(=O)c1cccc(c1)OC,,1,0.22278378250066058,0.27721621749933945,0.5,105
Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.11745472460119434,0.8825452753988057,1.0,54
OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,,0,0.5945945945945946,0.0,0.5945945945945946,3
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,,0,0.6364867469356233,0.19684658639770997,0.8333333333333334,14
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,,0,0.7058823529411765,0.0,0.7058823529411765,2
CCCC[C@H](COC(=O)C=C)CC,,0,0.47179487179487184,0.1435897435897436,0.6153846153846154,4
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,,1,0.09480798075661097,0.5894025455591786,0.6842105263157895,240
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.05166979362101313,0.9483302063789869,1.0,18
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,,0,0.8049892716904729,0.19501072830952712,1.0,8
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,,0,1.0,0.0,1.0,3
OC(=O)CCP(=O)(O)C,,0,0.36363636363636365,0.0,0.36363636363636365,2
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.1975874002014317,0.15241259979856828,0.35,19
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,,0,0.7158565098777869,0.09183579781452075,0.8076923076923077,44
CCOC(=O)CNC(=O)C(Br)C,,1,0.3478260869565218,0.6521739130434783,1.0,2
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,,1,0.0,1.0,1.0,3
O=c1c2cccc3c2c2c1cccc2cc3,,1,0.174882654495901,0.6028951232818768,0.7777777777777778,5
CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,,0,0.2726938708035203,0.04873470062505111,0.32142857142857145,36
[N-]=[N+]=NCCc1ccccc1,,1,0.16206071768256192,0.20157564595380176,0.36363636363636365,32
OC(=O)/C=C/c1ccc(cc1)Cl,,0,0.5000150081410634,0.1666516585256034,0.6666666666666666,73
COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],,0,0.4648398087694152,0.056899321665367285,0.5217391304347826,20
ClCCOC(=O)C=C,,0,0.4740632823535412,0.08149227320201437,0.5555555555555556,28
Clc1c(O)cc(c(c1Cl)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,,1,0.12328743757545717,0.3767125624245428,0.5,137
CCOc1cc(C=O)ccc1O,,0,0.48921279056747524,0.15364435228966764,0.6428571428571429,52
OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,,0,0.3416266358482029,0.13837336415179707,0.48,25
C/C=C\C=O,,1,0.1895958727429063,0.8104041272570938,1.0,16
Cl/C=C\Cl,,,,,,0
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,,0,0.7272727272727273,0.0,0.7272727272727273,2
COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,,1,0.0,1.0,1.0,8
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,,1,0.0,1.0,1.0,3
O=C/C=C(/CCC=C(C)C)\C,,0,0.4773989667064219,0.022601033293578,0.5,15
O=Cc1ccccc1[N+](=O)[O-],,1,0.0,0.75,0.75,4
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,,1,0.27421756560994515,0.5257824343900549,0.8,5
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.10176693726200638,0.8982330627379937,1.0,20
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,,0,0.8333333333333335,0.0,0.8333333333333334,2
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,,1,0.15022639353289224,0.4287209748881604,0.5789473684210527,68
O=C1C=Cc2c(C1=O)cccc2,,0,0.34224924012158053,0.25775075987841944,0.6,7
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,,,,,,0
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.4673062357990406,0.5326937642009594,1.0,10
C=CCOC(=O)COCCC(C)C,,0,0.3360675260639743,0.06393247393602575,0.4,8
Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.16172091590512372,0.8382790840948763,1.0,5
NNc1nncc2c1ccnc2,,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2
Cc1c(C)cccc1O,,0,0.6666666666666666,0.0,0.6666666666666666,2
CCCCC,,0,1.0,0.0,1.0,5
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,,1,0.12896922325354176,0.2710307767464582,0.4,10
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.13479780329505742,0.6478108923571164,0.782608695652174,5
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,,0,0.78125,0.0,0.78125,3
CCCCCC(=O)OCC,,0,0.5910847719659882,0.07558189470067851,0.6666666666666666,9
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.5384615384615384,0.5384615384615384,2
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.06756405397675704,0.5574359460232429,0.625,22
CCCC(=O)C,,0,0.44930629134121075,0.10624926421434484,0.5555555555555556,22
[O-][N+](=O)c1ccccc1S(=O)(=O)O,,0,0.3498338870431894,0.2930232558139535,0.6428571428571429,2
OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.0,0.9041095890410958,0.9041095890410958,9
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.4331329813825707,0.17400987576028643,0.6071428571428571,19
O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.3523251084598698,0.39767489154013014,0.75,7
[O-][N+](=O)[C@@H](CC)Cl,,0,0.26744697803240125,0.03255302196759874,0.3,8
Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],,0,0.5972566203086302,0.4027433796913698,1.0,4
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,,1,0.0,0.5652173913043478,0.5652173913043478,2
CC/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,10
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],,1,0.36903601716880585,0.3809639828311942,0.75,9
Cc1c(C)c(Br)c(c(c1Br)Br)Br,,0,0.6666666666666666,0.0,0.6666666666666666,4
ClC(=O)c1ccc(cc1)C,,1,0.0,0.8,0.8,3
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,,1,0.023162707826609667,0.42128173661783475,0.4444444444444444,12
Cc1cccc(c1)N,,1,0.3997204751921733,0.4891684136967156,0.8888888888888888,5
[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,,1,0.08565681060889485,0.3880273999174209,0.47368421052631576,364
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,,0,0.846153846153846,0.0,0.8461538461538461,2
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,,0,0.6222620117685627,0.12773798823143737,0.75,89
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],,1,0.026753174664561598,0.9732468253354385,1.0,61
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,,1,0.18489836018262595,0.3605561852719194,0.5454545454545454,21
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9444444444444444,0.0,0.9444444444444444,10
CCOC(/C=C(\CCC=C(C)C)/C)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,16
COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.7391304347826086,0.0,0.7391304347826086,3
N#CCC[C@](C#N)(CBr)Br,,0,0.13,0.12000000000000001,0.25,2
OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,,1,0.13435166318799485,0.25274511100555347,0.3870967741935484,16
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,,1,0.07397260273972603,0.22602739726027396,0.3,5
Cc1cc(O)c(c(=O)o1)C(=O)C,,,,,0.23809523809523808,1
Nc1cccc(c1)C(F)(F)F,,0,0.5454545454545454,0.0,0.5454545454545454,2
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,,0,0.3176470588235294,0.2823529411764706,0.6,2
OC(=O)COc1ccc(cc1)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
[O-][N+](=O)[C@@H](CC)C,,0,0.5551691069209573,0.06983089307904261,0.625,13
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,1,0.06530256801205155,0.9346974319879485,1.0,14
CC(=C)C(=O)OC(C)(C)C,,0,0.4415165244885825,0.05848347551141749,0.5,30
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,,0,0.43819999817959004,0.11735555737596555,0.5555555555555556,30
C=CCOC(=O)c1ccccc1C(=O)OCC=C,,0,0.36367675951135925,0.05298990715530744,0.4166666666666667,45
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.04586854208459883,0.9541314579154011,1.0,92
CN(C)C,,0,0.25,0.0,0.25,2
OC(=O)C(Br)(Br)Br,,,,,,0
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,,1,0.10066505075599613,0.6266076765167311,0.7272727272727273,13
CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,,1,0.0,1.0,1.0,2
CCOc1nc(NC)nc(n1)N,,0,0.7272727272727273,0.0,0.7272727272727273,13
COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,,1,0.1545060244025086,0.8454939755974914,1.0,10
Cc1cccc2c1cc1ccc3c(c1n2)cccc3,,1,0.1634200671689708,0.5865799328310292,0.75,18
Cc1n[nH]c(=O)[nH]c1=O,,1,0.2194497760716571,0.36388355726167626,0.5833333333333334,4
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,,0,0.7916666666666666,0.0,0.7916666666666666,7
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,,1,0.1511973000482134,0.8488026999517866,1.0,11
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,,1,0.29969066520906207,0.7003093347909378,1.0,22
Clc1ccc(cc1)[N+](=O)[O-],,1,0.13083596122098262,0.6691640387790175,0.8,13
CCOC(=O)N(N=O)CC,,1,0.0,0.6153846153846154,0.6153846153846154,3
OC(=O)Cc1ccc(cc1)N,,1,0.1341174672126612,0.3658825327873388,0.5,121
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,,1,0.0,1.0,1.0,4
Clc1ccc(c(c1)[N+](=O)[O-])C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,4
Cc1ccc2c(c1)ccc1c2cccc1,,1,0.1426033289695156,0.8573966710304842,1.0,35
Nc1nc(N)c2c(n1)[nH]cn2,,1,0.0,0.5833333333333334,0.5833333333333334,2
COc1ccc2c(c1)oc(=O)cc2CBr,,0,0.32325028690504853,0.2767497130949515,0.6,50
COC(=O)C1=C(C)C(OC1=O)C(C)C,,0,0.20107361963190185,0.17392638036809815,0.375,5
OC1CC[N+](CC1)(C)C.[Cl-],,0,0.4444444444444444,0.0,0.4444444444444444,5
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
Fc1cnc2c(c1)c(N)ccc2,,0,0.3853820598006645,0.18604651162790697,0.5714285714285714,3
OCCCCO,,0,0.4092048795085285,0.19079512049147143,0.6,29
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,,1,0.48094516473031385,0.5190548352696863,1.0,5
CC(=C)OC(=O)C,,0,0.375,0.0,0.375,4
C/C=N\O,,0,0.16,0.09,0.25,3
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,5
CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.0,0.7058823529411765,0.7058823529411765,2
CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4
CCCCCCCCCCCCS,,0,0.46005573866565147,0.039944261334348585,0.5,124
CCOc1ccccc1N,,1,0.0,0.7272727272727273,0.7272727272727273,5
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.841343126967471,0.15865687303252884,1.0,6
OC(=O)/C=C\C(=O)O,,0,1.0,0.0,1.0,3
Cc1cc(C)c(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,2
Nc1cccc(c1)S(=O)(=O)O,,0,0.6726573042131041,0.12734269578689592,0.8,6
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.888888888888889,0.8888888888888888,10
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,,0,0.3291574528593567,0.13238100867910485,0.46153846153846156,12
CCN1CCNC(=O)C1=O,,,,,0.21052631578947367,1
Clc1ccc(c(c1)Cl)[N+](=O)[O-],,1,0.2267665519335898,0.5005061753391375,0.7272727272727273,9
OC(=O)CCC(=O)O,,0,0.75,0.0,0.75,2
COc1cc(cc(c1O)OC)C(=O)C,,0,0.50638469334769,0.18592299896000225,0.6923076923076923,29
[O-][n+]1ncc2c(c1)cccc2,,0,0.2362839517211787,0.2252545098172829,0.46153846153846156,33
Cc1ccco1,,0,0.3390217267289293,0.1054227177155151,0.4444444444444444,7
OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,,0,0.5905511811023623,0.4094488188976378,1.0,4
ClC([N+](=O)[O-])(Cl)Cl,,1,0.12099921935987511,0.16471506635441058,0.2857142857142857,12
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,,1,0.15082266910420475,0.6184081001265644,0.7692307692307693,5
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,,,,,,0
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,,1,0.0,0.6956521739130435,0.6956521739130435,6
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,,0,0.2967987429023365,0.14320125709766351,0.44,12
O/N=C/c1ccncc1,,0,0.24827147016011641,0.08506186317321687,0.3333333333333333,7
O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,,1,0.10551143318861742,0.6144885668113825,0.72,6
O=C(C1=C(C)OCCS1)Nc1ccccc1,,0,0.22727272727272727,0.0,0.22727272727272727,2
O/N=C(/c1ccccc1)\N,,1,0.22354694485842025,0.32190760059612517,0.5454545454545454,4
CCCCCCCCCCCCN(N=O)C,,1,0.0,0.8888888888888888,0.8888888888888888,6
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,,0,0.6086956521739131,0.0,0.6086956521739131,24
O=CCC=O,,,,,,0
[O-][N+](=O)NC(=N)NC,,1,0.050992275277346386,0.33362310933803824,0.38461538461538464,8
Oc1ccc2c(c1)cccc2,,1,0.23670236568121478,0.6382976343187853,0.875,22
Nc1ccc(c(c1Cl)Cl)Cl,,0,0.2729347159483771,0.22706528405162296,0.5,66
OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,,1,0.0,1.0,1.0,3
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,,0,0.48525443800163093,0.10298085611601615,0.5882352941176471,21
CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,,1,0.1069962780360596,0.2680037219639404,0.375,18
CC(COS(=O)(=O)c1ccccc1)C,,0,0.3666666666666667,0.3,0.6666666666666666,2
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,,1,0.0,1.0,1.0,2
[O-]P(=O)(OC)O,,,,,,0
OCC(CBr)(Br)C,,1,0.22293782511766164,0.23160762942779292,0.45454545454545453,3
Clc1ccc(cc1)CNC1CCCC1,,0,0.2467086128476972,0.08662472048563609,0.3333333333333333,47
CCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8125,0.8125,11
COC(=O)c1ccccc1C(=O)OC,,0,0.42632450331125826,0.1986754966887417,0.625,3
CCCCCCC(=O)OCC,,0,0.5910847719659882,0.07558189470067851,0.6666666666666666,9
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],,0,0.72,0.0,0.72,2
Nc1ccc2c(c1)c(Cl)ns2,,1,0.0977602418477844,0.5022397581522156,0.6,50
C=CC(=O)OCCCCOC(=O)C=C,,0,0.875,0.0,0.875,8
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.2736146415861719,0.7263853584138281,1.0,7
OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,,1,0.13835419343152214,0.31619126111393236,0.45454545454545453,12
CCOC(=O)C,,0,0.29815213701878923,0.20184786298121074,0.5,62
c1ccc2c(c1)ccc1c2c2CCCc2cc1,,0,0.5881498693000291,0.2300319488817891,0.8181818181818182,3
c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,,1,0.0,0.9,0.9,10
CN(CCOC(=O)C(=C)C)C,,0,0.4907449219023168,0.05470962355222864,0.5454545454545454,30
O=S1(=O)CC=CC1,,,,,,0
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,,1,0.0474053396294549,0.7707764785523633,0.8181818181818182,28
O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.09266242293795368,0.4073375770620463,0.5,136
O=C1C=CC(=O)C(=C1)C(C)(C)C,,0,0.43667944621538496,0.10877509923916041,0.5454545454545454,17
COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,,,,,1.0,1
Cc1cc(C)c2c(n1)cc(c(c2)C)N,,1,0.040695013810456725,0.3968049861895433,0.4375,28
Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,,1,0.0,0.7647058823529411,0.7647058823529411,12
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,,1,0.0,0.7368421052631579,0.7368421052631579,3
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,,1,0.0,0.7058823529411765,0.7058823529411765,15
OC(=O)CN=N#N,,1,0.0,0.3,0.3,4
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,,1,0.22690286005645582,0.7730971399435441,1.0,8
OC[C@@H](CI)O,,0,0.22302923698737878,0.20554219158404977,0.42857142857142855,27
[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.17898092177196795,0.821019078228032,1.0,10
Fc1cc2cccnc2c(c1)F,,1,0.0,0.6153846153846154,0.6153846153846154,3
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],,1,0.03184815934592373,0.7806518406540763,0.8125,46
CCCCC1CO1,,0,0.8400000000000001,0.16,1.0,8
N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.7500000000000001,0.75,2
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],,1,0.05756715720909818,0.34243284279090186,0.4,300
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,,1,0.25683793292449475,0.2886166125300508,0.5454545454545454,34
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,,1,0.23456790123456786,0.5915190552871713,0.8260869565217391,3
O=C/C=C(\CCC=C(C)C)/C,,0,0.4773989667064219,0.022601033293578,0.5,15
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.010230732643806755,0.48976926735619325,0.5,59
BrCC1=C(Br)C(=O)OC1O,,1,0.0,0.5384615384615384,0.5384615384615384,9
NC1c2ccccc2-c2c1cccc2,,1,0.07401913294497514,0.3704253114994693,0.4444444444444444,266
BrCC(=O)c1ccccc1,,1,0.33870967741935487,0.439068100358423,0.7777777777777778,2
ClCc1ccc(cc1)C(F)(F)F,,0,0.36568833747465346,0.2057402339539179,0.5714285714285714,43
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,,1,0.0,0.823529411764706,0.8235294117647058,9
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,,1,0.0920474702255258,0.9079525297744743,1.0,72
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.3975894345428902,0.45241056545710995,0.85,5
[O-][N+](=O)c1cccc2c1c(C)ccc2,,1,0.0476922845706442,0.6665934297150701,0.7142857142857143,30
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,,,,,0.4444444444444444,1
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.5813953488372093,0.41860465116279066,1.0,2
OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06323841800085132,0.754943400180967,0.8181818181818182,16
CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,,0,0.26032627787074997,0.13097806995533698,0.391304347826087,3
FCC(F)(F)F,,,,,,0
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,,1,0.0,0.8,0.8,6
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,,0,0.37872128218392,0.05877871781608,0.4375,30
ONc1cc[n+](c2c1cccc2)[O-],,1,0.17482528714655338,0.3251747128534466,0.5,19
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.07958051244488343,0.9204194875551166,1.0,39
CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,,1,0.009616861382617952,0.35880419124896096,0.3684210526315789,40
CCOCC(=O)O,,0,0.36177764295464887,0.03822235704535113,0.4,9
Oc1ccccc1/C=N/c1snc2c1cccc2,,1,0.36202531645569613,0.402680565897245,0.7647058823529411,2
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],,0,0.510569105691057,0.15609756097560976,0.6666666666666666,4
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,,0,0.6486195935698965,0.28471373976343683,0.9333333333333333,13
CNc1nc(OCC(F)(F)F)nc(n1)N,,0,0.7500000000000001,0.0,0.75,2
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,,1,0.0,0.75,0.75,9
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,,0,0.6,0.0,0.6,2
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,,1,0.18255580247459316,0.34375998699909105,0.5263157894736842,47
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.0920474702255258,0.9079525297744743,1.0,72
CN(CCCNc1c2ccccc2nc2c1cccc2)C,,1,0.0,0.6842105263157895,0.6842105263157895,11
CCc1nc2c(nc1CC)ccc(c2C)NC,,1,0.0,0.6666666666666666,0.6666666666666666,3
CCCC/C=C/C=O,,0,0.4242424242424242,0.2424242424242424,0.6666666666666666,3
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,,1,0.18503724936537913,0.21496275063462092,0.4,79
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.17583611391324594,0.6241638860867542,0.8,13
NCCO,,0,0.232483604431435,0.14251639556856496,0.375,14
c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,1.0,1.0,27
Oc1cnnc(n1)O,,0,0.4166666666666667,0.0,0.4166666666666667,3
CC1=CC1,,,,,,0
CN(C(=O)C#N)C,,,,,,0
CCCCCCCCCCCCCCCC[C@H]1CO1,,0,0.8400000000000001,0.16,1.0,8
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,,0,0.33333333333333326,0.0,0.3333333333333333,6
OC(=O)C(CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,,1,0.06129489830297749,0.48037176836368917,0.5416666666666666,97
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,,1,0.0,0.5714285714285714,0.5714285714285714,3
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,,1,0.3492193919474116,0.6123190695910499,0.9615384615384616,2
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,,0,0.47619047619047616,0.0,0.47619047619047616,9
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,,0,1.0,0.0,1.0,4
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,,1,0.2802802802802803,0.4974974974974975,0.7777777777777778,6
Clc1ccc(c(n1)C(=O)O)Cl,,0,0.4569702653500304,0.04302973464996966,0.5,8
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,,0,0.846153846153846,0.0,0.8461538461538461,2
CC(=O)Nc1snc2c1cccc2,,0,0.4676297485286248,0.19903691813804167,0.6666666666666666,7
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,8
Cc1ccc(c(c1)N)N,,0,0.33515881708652795,0.3012048192771084,0.6363636363636364,4
CCC(=O)/C=C/C1C(=CCCC1(C)C)C,,1,0.12204738917345322,0.12795261082654677,0.25,4
CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,,0,0.5836087324264239,0.20210555328786176,0.7857142857142857,46
c1ccc(cc1)Cn1cncc1,,1,0.16966789399880594,0.23942301509210318,0.4090909090909091,9
ClCCN([P@]1(=O)NCCCO1)CCCl,,1,0.0,0.7692307692307694,0.7692307692307693,5
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,6
OC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.04017735048878764,0.7780044676930307,0.8181818181818182,19
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,,0,0.26032627787074997,0.13097806995533698,0.391304347826087,3
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9090909090909091,0.9090909090909091,6
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,,1,0.0,0.9444444444444444,0.9444444444444444,18
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.0,1.0,1.0,10
[O-][N+](=O)c1ccc2c(c1)ncn2C,,1,0.0,1.0,1.0,4
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,,1,0.09070027681253313,0.909299723187467,1.0,12
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,,0,0.7272727272727273,0.0,0.7272727272727273,11
[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,,0,0.22068727890173198,0.11264605443160133,0.3333333333333333,9
ClCC(C(=C)Cl)Cl,,0,0.3,0.0,0.3,3
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,,0,0.335191054824561,0.06480894517543896,0.4,20
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.08963630973442864,0.9103636902655713,1.0,42
NN(c1ccc(cc1)C)c1ccc(cc1)C,,1,0.2279248065297972,0.2720751934702028,0.5,137
FC(c1ccccc1)(F)F,,0,0.39474241474902805,0.10525758525097197,0.5,78
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,,1,0.0,0.7142857142857143,0.7142857142857143,2
COc1ccc(c(c1)C)N,,1,0.1541768820067882,0.3912776634477573,0.5454545454545454,178
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,,0,0.32939821352309945,0.0991732150483291,0.42857142857142855,63
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,,0,0.7857142857142857,0.0,0.7857142857142857,6
[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
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.11839323467230445,0.8816067653276956,1.0,55
COc1ccc(cc1)N=O,,1,0.14957559288502387,0.35042440711497613,0.5,98
ClCC1=CC(=O)OC1,,1,0.08035970534774707,0.3363069613189197,0.4166666666666667,9
Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,,0,0.3488720164732501,0.1511279835267499,0.5,135
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,,0,0.5381679469582381,0.0729431641528731,0.6111111111111112,14
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,,1,0.038897645135946464,0.8701932639549625,0.9090909090909091,90
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,,0,0.8330907627039915,0.1669092372960084,1.0,16
Clc1nnc(c2c1cccc2)Cl,,1,0.30343088821505226,0.3632357784516143,0.6666666666666666,35
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.65,0.65,3
ClCC(CBr)(Br)C,,0,0.18735362997658075,0.1459797033567525,0.3333333333333333,4
OCN1[C@H](O)[C@H](N(C1=O)CO)O,,,,,,0
BrC(=C)C(=O)O,,1,0.0,0.3333333333333333,0.3333333333333333,3
Nc1nc(N)c2c(n1)nc[nH]2,,1,0.0,0.5833333333333334,0.5833333333333334,2
S=C=Nc1cccc2c1cccc2,,1,0.1219639900477768,0.2947026766188899,0.4166666666666667,166
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,,1,0.08510935829574746,0.2482239750375859,0.3333333333333333,10
BrC(c1ccccc1)C(=O)NCc1ccccc1,,1,0.13233256383942035,0.32920589769904124,0.46153846153846156,30
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.08009404881025563,0.6341916654754587,0.7142857142857143,8
BrCCCCBr,,1,0.0,0.7500000000000001,0.75,2
COCC12OOC2(C)c2c(O1)cccc2,,1,0.24989130434782608,0.4376086956521739,0.6875,3
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,,0,0.5945945945945946,0.0,0.5945945945945946,3
CC[C@H]([C@@H](CO)C)C,,0,0.5555555555555556,0.0,0.5555555555555556,26
CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,,0,0.34,0.0,0.34,3
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,,1,0.0,0.7619047619047619,0.7619047619047619,5
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,,0,0.5,0.0,0.5,15
Clc1cccc(c1)c1nc2c(o1)cccc2,,0,0.9285714285714285,0.0,0.9285714285714286,4
Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],,1,0.008601492852159616,0.44139850714784035,0.45,49
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],,1,0.0,0.75,0.75,3
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,,1,0.1106792872054664,0.48932071279453354,0.6,23
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,,0,0.7083333333333334,0.0,0.7083333333333334,2
Cc1ccc(cc1)/N=N/NCc1ccccc1,,1,0.23573723048610382,0.3892627695138961,0.625,112
O=Cc1cccc2c1nccc2,,1,0.25786511297361314,0.31356345845495825,0.5714285714285714,153
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,,0,0.4482758620689655,0.0,0.4482758620689655,2
[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,,1,0.0,0.8571428571428572,0.8571428571428571,4
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,,0,1.0,0.0,1.0,5
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.5993922486119259,0.15060775138807417,0.75,16
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2
ClCC[N+](CCCl)(C)[O-].Cl,,,,,0.3,1
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,,1,0.10286255030006951,0.3971374496999305,0.5,79
Oc1ccc(cc1)c1ccc(cc1C)N,,1,0.0,0.6666666666666666,0.6666666666666666,2
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,,0,0.5909090909090909,0.0,0.5909090909090909,2
CCOP(=O)(SC(CC)C)SC(CC)C,,,,,0.46153846153846156,1
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,,0,0.43410852713178294,0.29316420014094435,0.7272727272727273,3
ClC(c1ccccc1)(Cl)Cl,,0,0.3283532234065167,0.17164677659348335,0.5,48
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,,1,0.0,0.7,0.7,9
OC1OC(=O)C(=C1C)Cl,,1,0.0,1.0,1.0,5
OCCn1c(CO)ncc1[N+](=O)[O-],,1,0.13614920092130275,0.5305174657453638,0.6666666666666666,10
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,,0,0.3425972497010105,0.06765916055539965,0.41025641025641024,19
NC(=N)c1ccccc1,,0,0.3254439250973047,0.038192438539058994,0.36363636363636365,26
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,,0,1.0,0.0,1.0,14
CC(O[P@@](=O)(F)C)C,,,,,1.0,1
OCc1ccc(cc1N)[N+](=O)[O-],,1,0.35244713579412323,0.4167836334366461,0.7692307692307693,8
O=C1C(O)CC(N1C)c1cccnc1,,0,0.5882352941176471,0.0,0.5882352941176471,2
CCCCCC(=O)N,,0,1.0,0.0,1.0,3
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,,1,0.4800838606886011,0.519916139311399,1.0,61
OC1C(O)c2cccc3c2c2c1cccc2cc3,,1,0.2157196137601939,0.584280386239806,0.8,8
Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,,0,0.8630755341558832,0.13692446584411677,1.0,6
C/C=C/CC#N,,0,0.3333333333333333,0.0,0.3333333333333333,2
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,,0,0.7272727272727273,0.0,0.7272727272727273,4
CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,,0,0.9545454545454547,0.0,0.9545454545454546,3
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,,1,0.11692349252665199,0.5914098408066814,0.7083333333333334,15
C/C=C/c1ccc(c(c1)OC)O,,0,0.9033406765703552,0.09665932342964477,1.0,9
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,,1,0.21856689722014186,0.5314331027798581,0.75,7
ONc1nc2c(n1C)ccc1c2nc(C)cn1,,1,0.19191919191919193,0.36363636363636365,0.5555555555555556,3
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,,1,0.4347615679559244,0.5652384320440755,1.0,8
Cc1nccc2c1[nH]c1c2cccc1.Cl,,1,0.0,0.9166666666666666,0.9166666666666666,3
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,,1,0.1727056722705938,0.564136432992564,0.7368421052631579,25
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.40984807204004986,0.024934536655602305,0.43478260869565216,26
CN(N=O)C[C@H](O)C,,1,0.0,0.6666666666666666,0.6666666666666666,2
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.0,0.8555555555555555,0.8555555555555555,9
NC(=O)CN1C[C@@H](CC1=O)O,,,,,0.21428571428571427,1
CCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,2
CC(C[C@H](N)C)C,,0,0.375,0.0,0.375,8
C=CCc1ccc2c(c1)OCO2,,0,0.6666666666666666,0.0,0.6666666666666666,3
COc1cc2c(cc1OC)nc1c(c2OC)cco1,,1,0.10863837659061605,0.7663616234093841,0.875,8
C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,,0,0.3,0.0,0.3,16
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,,0,0.53200014120305,0.21799985879695,0.75,16
CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,,0,0.6,0.0,0.6,11
Oc1nncc2c1cccc2,,0,0.5833333333333334,0.0,0.5833333333333334,2
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
c1ccc(cc1)/C=C/c1ccccc1,,0,0.46666666666666673,0.3333333333333333,0.8,2
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,,0,0.6153846153846154,0.0,0.6153846153846154,2
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.4166666666666667,0.0,0.4166666666666667,5
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,,1,0.16668756179623426,0.7499791048704323,0.9166666666666666,16
Nc1c2CCCCc2nc2c1cccc2,,1,0.12495356626370707,0.3333797670696262,0.4583333333333333,90
Nc1ccc2c(c1S(=O)(=O)O)cccc2,,1,0.2679425837320574,0.270518954729481,0.5384615384615384,2
C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,,1,0.06135735634624002,0.3931880981992145,0.45454545454545453,49
Nc1ccc(cc1N)c1ccc(c(c1)N)N,,1,0.06288439276067248,0.6514013215250418,0.7142857142857143,11
OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,,0,0.41933711240901916,0.015445496286632974,0.43478260869565216,32
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,,0,0.6521739130434783,0.0,0.6521739130434783,13
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,,1,0.0,0.8125,0.8125,2
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,,0,0.4559948979591837,0.23150510204081634,0.6875,3
CC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.4750811561689831,0.38206170097387404,0.8571428571428571,7
Oc1ccc(cc1)O,,0,0.5735294117647058,0.1764705882352941,0.75,4
COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,,0,0.7,0.0,0.7,3
CCN(S(=O)(=O)c1ccc(cc1)N)CC,,1,0.19612155155692454,0.30387844844307543,0.5,55
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.8202541583206142,0.1797458416793857,1.0,17
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,,0,0.4909641595153962,0.10903584048460373,0.6,5
COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,,0,1.0,0.0,1.0,3
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,,1,0.18494530083492836,0.7594991436095161,0.9444444444444444,18
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.0920474702255258,0.9079525297744743,1.0,72
Clc1ccc(c(c1)N)N,,1,0.28011538844126127,0.3865512782254053,0.6666666666666666,7
CCCCCCOC[C@H]1CO1,,0,0.5,0.49999999999999994,1.0,4
OC(=O)c1cccc(c1)C(F)(F)F,,0,0.5833333333333334,0.0,0.5833333333333334,2
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,,1,0.13734232795409462,0.4182132276014609,0.5555555555555556,78
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,,1,0.0,0.5,0.5,9
CN(C(=O)Nc1ccc(cc1)Cl)C,,0,0.6798383711167086,0.1534949622166247,0.8333333333333334,6
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,,0,0.4497651311613277,0.09568941429321777,0.5454545454545454,29
O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,,0,0.591891891891892,0.40810810810810816,1.0,14
NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2
ClC(=O)c1ccccc1Cl,,1,0.1551974995958398,0.5720752276768875,0.7272727272727273,4
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.10276771266331053,0.6245050146094167,0.7272727272727273,16
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,,0,0.5838453812781442,0.12448795205518924,0.7083333333333334,6
OC(=O)c1c(N)cccc1N,,1,0.2688525259922059,0.39781414067446075,0.6666666666666666,147
ClCc1ccccc1CCl,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12
Nc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.08310600199961093,0.9168939980003892,1.0,28
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.26516401093772307,0.634835989062277,0.9,9
[O-][N+](=O)c1ccc2c(c1)NCC2,,1,0.13058544061766256,0.6386453286131067,0.7692307692307693,458
O=C/C=C\c1ccco1,,0,0.6659176291851278,0.33408237081487224,1.0,12
N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,,1,0.19295200721066139,0.2188126986716915,0.4117647058823529,43
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.08888694542900105,0.911113054570999,1.0,21
Nc1nc(N)nc(n1)Cl,,0,0.6,0.0,0.6,3
COc1cc(ccc1NC(=O)C)[N+](=O)[O-],,1,0.2590647712369565,0.38799405229245526,0.6470588235294118,5
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,,1,0.0,0.7,0.7,3
CCC(=O)Nc1snc2c1cccc2,,0,0.5733890214797136,0.1141109785202864,0.6875,6
Cc1ccc2c3c1ccc1c3c(C2)ccc1,,1,0.20647960992639147,0.5207931173463358,0.7272727272727273,29
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.8181818181818181,0.8181818181818182,10
OC(=O)C[N+](C)(C)C,,,,,,0
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3
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,,1,0.0,1.0,1.0,10
ClCC(CCl)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,2
C(C[C@@H]1OC1)CC[C@@H]1OC1,,0,0.5322819122720552,0.26771808772794486,0.8,9
Clc1ccc(c(c1)C)O,,0,0.4157071314151016,0.08429286858489839,0.5,105
O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,,,,,,0
CC(CC1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,13
CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,,1,0.0,0.9,0.9,11
CCc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.375,0.0,0.375,4
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
OC(=O)COc1ccccc1,,0,0.5395158730463158,0.16048412695368425,0.7,33
O=NN(c1ccccc1)C,,0,0.2878486008303027,0.2121513991696973,0.5,16
C=CCN1C2C1c1ccccc1-c1c2cccc1,,1,0.42857142857142855,0.5714285714285714,1.0,2
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,,1,0.10324208165934783,0.18247220405493786,0.2857142857142857,6
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,,1,0.07423603121461309,0.9257639687853869,1.0,26
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6
CC(=O)O,,0,0.2727272727272727,0.0,0.2727272727272727,2
ClCCN(c1cnc(nc1O)O)CCCl,,0,0.26619770455386893,0.0671356287794644,0.3333333333333333,4
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.22178390286387623,0.7782160971361238,1.0,10
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,,0,0.8636363636363638,0.0,0.8636363636363636,4
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,,1,0.0,0.6666666666666666,0.6666666666666666,2
CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6131658172211811,0.38683418277881876,1.0,56
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,,,,0.65,1
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,,1,0.14595161652564806,0.8540483834743519,1.0,57
OCc1c2ccccc2cc2c1cccc2,,1,0.09435766226770805,0.6056423377322918,0.7,7
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,,1,0.12203080135734796,0.5654691986426521,0.6875,5
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,3
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,,,,,0.21739130434782608,1
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,,1,0.11951841110818173,0.8804815888918183,1.0,46
CNc1c(C)cc2c(c1N)cccn2,,1,0.13657202991117776,0.45166326420646935,0.5882352941176471,66
ClCC(=O)c1ccc(cc1)NC(=O)C,,1,0.19545699037277994,0.27822722015353585,0.47368421052631576,95
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,,0,1.0,0.0,1.0,8
Nc1ccc(c(c1)S(=O)(=O)O)N,,0,0.5165723778032,0.11979125856043628,0.6363636363636364,6
COc1cc(OC)[nH]c(=O)n1,,0,0.5003844434135375,0.045070102041007996,0.5454545454545454,12
CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.3333333333333333,0.3333333333333333,56
OC(=O)Cn1cncn1,,0,0.3846153846153846,0.0,0.38461538461538464,6
[O-][N+](=O)c1cccc(c1O)c1ccccc1,,1,0.2517416901831629,0.5339725955311229,0.7857142857142857,16
Cc1nc(N)nc(n1)N,,0,0.5,0.0,0.5,11
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.7859721347995151,0.04736119853381833,0.8333333333333334,13
ClCc1ccc(cc1)OC,,1,0.20955393729512145,0.2904460627048785,0.5,125
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,,1,0.06974068285550554,0.5413704282556057,0.6111111111111112,30
Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,,0,0.4174018664707489,0.08259813352925117,0.5,76
O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,,0,0.34518339912836943,0.10936205541708516,0.45454545454545453,23
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],,1,0.03305343764995079,0.8836132290167158,0.9166666666666666,94
Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.06156191369606004,0.93843808630394,1.0,28
c1ccc2c(c1)cccc2,,1,0.2928571428571428,0.7071428571428572,1.0,20
CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.14296059010518306,0.5843121371675443,0.7272727272727273,6
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,,0,0.41958386401145215,0.3581939137663257,0.7777777777777778,162
OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,,0,0.3,0.0,0.3,9
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,,1,0.10141228517951337,0.7874766037093756,0.8888888888888888,17
C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,3
CCC(=O)Nc1snc2c1cc(C)cc2,,1,0.19160997732426302,0.5306122448979591,0.7222222222222222,4
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,,1,0.0,0.7222222222222222,0.7222222222222222,5
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.0,0.7647058823529411,0.7647058823529411,4
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,,0,0.781559405940594,0.15594059405940594,0.9375,5
CS(=O)(=O)OCCCCOS(=O)(=O)C,,1,0.0,0.75,0.75,4
O1C[C@H]1c1ccc(cc1)c1ccccc1,,1,0.0,0.8888888888888887,0.8888888888888888,4
O=Cc1c2ccccc2cc2c1cccc2,,1,0.10846626328473888,0.43698828216980656,0.5454545454545454,397
OC(=O)C1CC(N(C1(C)C)O)(C)C,,0,0.7993056581474369,0.20069434185256313,1.0,7
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,,1,0.21875,0.7812500000000001,1.0,6
CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,,,,,0.5,1
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,,0,0.7085328544778274,0.2914671455221726,1.0,18
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,,1,0.0,0.9523809523809523,0.9523809523809523,6
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.08097428203962381,0.4644802634149216,0.5454545454545454,467
c1ccc2c(c1)ccc1c2nccc1,,1,0.06184984282186809,0.8381501571781319,0.9,12
ClC(=O)OCC1c2ccccc2-c2c1cccc2,,1,0.07022953050252409,0.3143858541128605,0.38461538461538464,141
CC(C(C)(C)C)OP(=O)(F)C,,0,0.6,0.0,0.6,3
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,16
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,,0,0.3080887454866947,0.043262605864656675,0.35135135135135137,14
CC/C=C/C=O,,0,0.75,0.0,0.75,2
CC(Br)Br,,,,,0.25,1
C[C@H]1CN1,,,,,0.3333333333333333,1
C=CC(=O)NCCC[N+](C)(C)C,,0,0.33669545420801267,0.0918759743634159,0.42857142857142855,5
CCOC(=O)CNC(=O)C(Br)(C)C,,0,0.36750094559382407,0.16583238773950915,0.5333333333333333,21
Brc1ccc(cc1)[N+](=O)[O-],,1,0.14054140381697677,0.6594585961830233,0.8,5
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,,1,0.1080769738558972,0.43038456460564123,0.5384615384615384,133
ClCC(CCl)(CCl)CCl,,,,,0.25,1
O=C1OC(=O)c2c1cc(cc2)C(=O)O,,0,0.3934177293988958,0.10658227060110423,0.5,54
CC(C(=O)NCc1ccccc1)Br,,1,0.0,1.0,1.0,8
Cc1c(NC)ccc2c1nccn2,,1,0.0,0.6666666666666666,0.6666666666666666,4
Oc1ccc(cc1)C(c1ccccc1)(C)C,,0,0.5692753219507044,0.30572467804929565,0.875,155
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.32518781054452334,0.6748121894554766,1.0,12
O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
Clc1cccc(c1)C(F)(F)F,,0,0.7777777777777778,0.0,0.7777777777777778,2
O=C/C(=C(/C(=O)O)\Cl)/Cl,,1,0.03898183672390328,0.32465452691246033,0.36363636363636365,17
O=Nc1c(CC)cccc1CC,,1,0.16499862016735892,0.27944582427708553,0.4444444444444444,34
CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,,0,1.0,0.0,1.0,4
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,,1,0.07567586691962395,0.42432413308037603,0.5,305
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,,1,0.039006936226425835,0.8776597304402409,0.9166666666666666,77
Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.75,0.0,0.75,2
FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,,1,0.11223865785741885,0.26707168697016737,0.3793103448275862,12
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.4248303854967288,0.15850294783660454,0.5833333333333334,38
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.9503556526720848,0.04964434732791531,1.0,15
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,,1,0.0,0.7777777777777779,0.7777777777777778,9
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,,0,0.44002653165657335,0.0599734683434267,0.5,12
N#CC1=C(SCCS1)C#N,,,,,,0
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
OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,,1,0.15093592955816057,0.3490640704418394,0.5,14
CNC(=O)ON.Cl,,1,0.31830926263182413,0.538833594511033,0.8571428571428571,8
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,13
O=C1C(=O)c2ccccc2-c2c1cccc2,,0,0.4188034188034188,0.358974358974359,0.7777777777777778,2
CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,,0,0.6086956521739131,0.0,0.6086956521739131,5
CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,,0,1.0,0.0,1.0,3
O=C=Nc1ccc(cc1)N=C=O,,1,0.12903225806451613,0.3709677419354839,0.5,4
OC1OC(=O)C=C1CCl,,1,0.0,1.0,1.0,7
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,,0,0.5008891946557911,0.019110805344208955,0.52,29
CCNc1nc(O)nc(n1)NC(C)(C)C,,0,0.6153846153846154,0.0,0.6153846153846154,4
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,,0,0.6534094636514437,0.31087625063427055,0.9642857142857143,6
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,,0,0.7368421052631579,0.0,0.7368421052631579,5
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,,1,0.3092783505154639,0.4050073637702504,0.7142857142857143,2
CC(=O)Nc1cccc(c1)C,,1,0.29034558661677307,0.5278362315650452,0.8181818181818182,8
N#CCCCCC#N,,0,0.5716870194482134,0.09497964721845319,0.6666666666666666,7
CCOc1ccc(cc1)N=O,,1,0.1731724142481715,0.36528912421336696,0.5384615384615384,42
Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,,1,0.0,1.0,1.0,6
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,,0,0.6093092856468365,0.14069071435316352,0.75,7
ClNc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.6153846153846154,0.6153846153846154,2
CCOP(=S)(OCC(C)C)SCCl,,0,0.8181818181818182,0.0,0.8181818181818182,2
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,,0,0.23100555358619873,0.1975658749852298,0.42857142857142855,4
Cc1ccc(c(c1)[N+](=O)[O-])N,,1,0.3741630651409633,0.6258369348590367,1.0,12
OCCOCCOCC,,0,0.6363636363636364,0.36363636363636365,1.0,5
O=C1CCCCCCCCCCCCCCO1,,0,1.0,0.0,1.0,7
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,13
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,,1,0.26227674228569203,0.42522325771430797,0.6875,5
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,,1,0.43856518796529875,0.5614348120347014,1.0,8
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
CCCCN(CC[C@H](O)C)N=O,,1,0.0,0.6363636363636364,0.6363636363636364,5
ClCC[N+](CCCl)(C)[O-],,,,,0.2222222222222222,1
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.24635115638702398,0.753648843612976,1.0,9
c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,,1,0.0,0.8,0.8,6
Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,21
CCN(N=O)C=O,,1,0.0,0.44444444444444436,0.4444444444444444,4
[O-]P(=O)=O.[Na+].[Na+],,,,,,0
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.23713113669445546,0.42953552997221117,0.6666666666666666,6
ONc1ccc(cc1)C(=O)C,,1,0.19753402310485155,0.3024659768951484,0.5,42
OC1=C(O)C(=O)C1=O,,0,0.5,0.0,0.5,3
CC(S)C,,,,,,0
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9166666666666666,0.0,0.9166666666666666,18
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],,0,0.3176470588235294,0.2823529411764706,0.6,2
[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,,1,0.0,1.0,1.0,4
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],,1,0.4216482564435782,0.44501841022308863,0.8666666666666667,6
CCc1ccccc1O,,0,0.3086007036542855,0.19139929634571454,0.5,178
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
Cc1cc2ncccc2c2c1n(C)c(n2)N,,1,0.12626113097542643,0.6105809742877313,0.7368421052631579,6
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.19658423860921806,0.3488703068453273,0.5454545454545454,44
O/N=C/C(=O)Nc1ccccc1,,0,0.25270706551241395,0.025070712265363844,0.2777777777777778,10
Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,,1,0.15440703409822004,0.5598786801874942,0.7142857142857143,4
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,,0,0.8859791479942624,0.11402085200573754,1.0,16
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.23489722841638497,0.356011862492706,0.5909090909090909,19
Fc1c(N)cc(c(c1Cl)F)Cl,,0,0.24724857280226317,0.11638779083410047,0.36363636363636365,14
COS(=O)(=O)C,,1,0.0,0.37500000000000006,0.375,12
Oc1nc(O)nc(c1)C(=O)O,,0,0.3846153846153846,0.0,0.38461538461538464,2
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.044784092908842936,0.7885492404244904,0.8333333333333334,72
CC([N+](=O)[O-])C,,0,0.30672817178700607,0.1932718282129939,0.5,16
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,,1,0.08364614425158463,0.4877824271769867,0.5714285714285714,17
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.33333333333333337,0.3541666666666667,0.6875,2
c1cccs1,,0,0.2857142857142857,0.0,0.2857142857142857,2
CC(CC(=O)CC(C)C)C,,0,0.44642857142857134,0.12499999999999999,0.5714285714285714,4
Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,,1,0.07433551024061721,0.5923311564260494,0.6666666666666666,109
Clc1cc(Cl)c(cc1Cl)Cl,,0,0.75,0.0,0.75,3
C=CCc1ccc(c(c1)O)O,,0,0.75,0.0,0.75,3
CCCC[C@H](COCCC#N)CC,,0,0.4666666666666667,0.0,0.4666666666666667,53
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,,1,0.023212302009904765,0.8858786070810044,0.9090909090909091,43
[O-][N+](=O)c1ccc2c(c1)n[nH]c2,,1,0.0,1.0,1.0,4
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,,0,0.6923076923076923,0.0,0.6923076923076923,2
Nc1ccc(cc1)/N=N/c1ccccc1,,1,0.088388911209321,0.9116110887906789,1.0,9
O=c1ccc2c(o1)c1ccoc1cc2,,0,0.37563792583275607,0.3386477884529581,0.7142857142857143,4
Nc1ccc(cc1)CCc1ccccc1,,1,0.2468571428571428,0.6102857142857142,0.8571428571428571,3
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8148148148148148,0.8148148148148148,6
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],,1,0.03026754670336023,0.9697324532966396,1.0,94
CCCCCCCCCCSCn1cc[n+](c1)C,,0,0.6025635602182834,0.3205133628586398,0.9230769230769231,8
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,9
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,7
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,0,0.3478435194520623,0.10670193509339222,0.45454545454545453,9
CCOC(=O)C[n+]1csc2c1cccc2,,0,0.2465872773285749,0.11704908630778871,0.36363636363636365,21
O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,,1,0.0,0.55,0.55,2
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,,1,0.10779183789310312,0.4376627075614422,0.5454545454545454,234
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,,1,0.39378064016847547,0.6062193598315244,1.0,103
Nc1sc2c(n1)c(C)ccc2,,1,0.20940457820888167,0.257262088457785,0.4666666666666667,28
ClC(c1ccccc1)Cl,,0,0.20904885958849484,0.07666542612579084,0.2857142857142857,45
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,,0,0.8714746183548056,0.06185871497852784,0.9333333333333333,9
O=Nc1ccc(cc1)C(=O)C,,1,0.19289396463894432,0.30710603536105563,0.5,35
CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5
O=NN1CC[C@H](C1)O,,1,0.0,0.7000000000000001,0.7,3
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,,1,0.0,0.6153846153846154,0.6153846153846154,5
Nc1ccc2c(c1)nc1c(c2)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,14
[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],,0,0.27873773904316457,0.05459559429016883,0.3333333333333333,24
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,,1,0.0801510830362064,0.46530346241833903,0.5454545454545454,13
CC(c1ccc2c(c1)ccc1c2cccc1C)C,,1,0.13995897183804276,0.5523487204696496,0.6923076923076923,25
CC1=CC(=O)CC(C1)(C)C,,,,,0.3,1
CC(=O)/C=C\C1=C(C)CCCC1(C)C,,1,0.4721311475409837,0.5278688524590165,1.0,3
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,,1,0.062202814135986655,0.8608741089409364,0.9230769230769231,29
Clc1ccc(c(c1)N)O,,0,0.332244986709433,0.16775501329056708,0.5,119
[O-][N+](=O)c1cccc2c1n[nH]c2,,1,0.0,1.0,1.0,3
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,,0,0.6913202933985331,0.308679706601467,1.0,3
O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,,1,0.0,0.8749999999999999,0.875,10
CCC(CC(CC(Cl)C)Cl)Cl,,1,0.11764705882352941,0.1323529411764706,0.25,2
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,,1,0.2190944960128495,0.5501362732179197,0.7692307692307693,31
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.0,0.9230769230769231,0.9230769230769231,7
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,,,,,1.0,1
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,,0,1.0,0.0,1.0,4
Clc1c(Cl)cccc1Cl,,0,0.8000000000000002,0.0,0.8,2
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,,0,0.23041278844170032,0.19815864012972825,0.42857142857142855,36
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,,1,0.0744811547213116,0.9255188452786884,1.0,33
CCCC[C@H](COC[C@H]1CO1)CC,,0,0.47625783981178627,0.10707549352154715,0.5833333333333334,97
CC1=CCC(CC1)C(O)(C)C,,0,0.9250547535501497,0.07494524644985046,1.0,8
CNNC,,,,,,0
CNP(=O)(N(C)C)N(C)C,,,,,0.42857142857142855,1
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,,1,0.13548392939620899,0.5978494039371243,0.7333333333333333,6
NC(C(=O)O)CCS/C(=C/Cl)/Cl,,0,0.3300447434325094,0.28533987195210603,0.6153846153846154,35
O=C1C=CC(=O)c2c1cccc2,,0,0.31325439850078324,0.28674560149921674,0.6,58
ClC(=O)c1ccc(cc1)C(=O)Cl,,1,0.25659824046920826,0.5767350928641252,0.8333333333333334,3
C=C[C@H]1CCC=CC1,,0,0.2857142857142857,0.0,0.2857142857142857,2
O=C(c1ccccc1)Nc1snc2c1cccc2,,0,0.25863994041106236,0.1858045040333821,0.4444444444444444,59
CCOc1ccc(cc1)N(C(=O)C)O,,0,0.270518954729481,0.2679425837320574,0.5384615384615384,2
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,,1,0.1008050402520126,0.5420521026051304,0.6428571428571429,6
CCCCCCC[C@@H]1CCC(=O)O1,,0,1.0,0.0,1.0,2
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],,0,0.5316455696202531,0.4016877637130801,0.9333333333333333,3
OC(=O)c1ccc(o1)[N+](=O)[O-],,1,0.007041468635515986,0.5314200698260224,0.5384615384615384,67
CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,,1,0.17248286610224675,0.3275171338977532,0.5,63
CCOc1ccc(cc1)[N+](=O)[O-],,1,0.26673701489037405,0.5665963184429593,0.8333333333333334,4
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.24713268472002542,0.39572445813711754,0.6428571428571429,8
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.9333333333333333,0.0,0.9333333333333333,8
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.2952867688813174,0.5936021200075714,0.8888888888888888,12
c1cc2Cc3c4c2c(c1)ccc4ccc3,,1,0.25,0.5277777777777779,0.7777777777777778,3
N[C@@H](C(=O)O)Cc1ccc(cc1)F,,0,0.6363636363636364,0.0,0.6363636363636364,3
CCC(OC)(C)C,,0,0.3214653916857132,0.10710603688571538,0.42857142857142855,13
Nc1ccc2c(c1)c1ccccc1[nH]2,,1,0.0,0.8181818181818182,0.8181818181818182,11
CCNN=NCC,,,,,1.0,1
ClC[C@H](Cl)C,,1,0.0,0.375,0.375,6
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,,1,0.1112198269487336,0.6221135063845997,0.7333333333333333,304
CCCOC(=O)c1cc(O)c(c(c1)O)O,,0,0.5057316058059418,0.0656969656226295,0.5714285714285714,36
O=NN(Cc1ccc(cc1)Br)C,,1,0.15530937752125615,0.6780239558120773,0.8333333333333334,5
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,,1,0.11019361852824254,0.3898063814717574,0.5,188
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,,0,0.5558785823870205,0.2335951018235059,0.7894736842105263,3
OC(=O)C1=CC(N(C1(C)C)O)(C)C,,,,,,0
CC1=CC[C@H](CC1)C(=C)C,,0,1.0,0.0,1.0,18
O1CC1COc1ccc(cc1)Cc1ccccc1,,1,0.0,1.0,1.0,12
Nc1nc2c(s1)cccc2,,1,0.21870545180465262,0.3197560866568858,0.5384615384615384,24
N#CC1(O)CCCCC1,,,,,0.375,1
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,,0,0.32406296743509094,0.2592703658982425,0.5833333333333334,91
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,,0,0.4,0.0,0.4,3
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,,0,0.61943817920853,0.38056182079147016,1.0,7
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,,1,0.11856360082046935,0.8814363991795305,1.0,7
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
O=NN1CCN(CC1)C,,1,0.010052993301352117,0.4899470066986479,0.5,46
CC(=O)OCN=[N+](C)[O-],,0,0.17006937561942517,0.10265789710784756,0.2727272727272727,11
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,,1,0.16545667723163646,0.3012099894350302,0.4666666666666667,175
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,,0,0.8333333333333334,0.0,0.8333333333333334,2
Oc1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.3148854961832061,0.6226145038167938,0.9375,3
Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,,1,0.10470556840148137,0.3619610982651853,0.4666666666666667,153
OC(=O)c1cnccc1C(F)(F)F,,0,0.5,0.0,0.5,14
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,,0,0.7692307692307693,0.0,0.7692307692307693,2
COc1c(N)cc(c(c1C)N)C,,1,0.10642334740556886,0.43203819105596963,0.5384615384615384,45
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.09819768194837279,0.751802318051627,0.85,10
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,,0,0.3515281380821713,0.20847186191782877,0.56,11
OC1C2OC2c2c(C1O)cccn2,,0,0.6428571428571429,0.0,0.6428571428571429,2
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.6785714285714286,0.0,0.6785714285714286,3
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,5
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,,1,0.2189708370657908,0.7810291629342092,1.0,11
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,,1,0.03429705368592617,0.8823696129807403,0.9166666666666666,53
Cc1ccc(cc1)C(C)(C)C,,0,0.29430740813928735,0.20569259186071268,0.5,132
Cc1ccncc1,,0,0.3123623659676058,0.06263763403239417,0.375,29
CN(c1ccc(cc1)/N=N/c1ccccc1)C,,1,0.2668020888319131,0.608197911168087,0.875,24
COc1c2oc(=O)ccc2cc2c1occ2,,0,0.5120071124311227,0.23799288756887724,0.75,6
Cl[C@@H]1CO1,,,,,,0
CC(=O)/C=C/c1ccc2c(c1)OCO2,,1,0.48148148148148157,0.5185185185185186,1.0,3
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,,1,0.0,0.7,0.7,5
OC(=O)/C=C/c1ccccc1,,0,0.8571428571428571,0.0,0.8571428571428571,3
CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,,0,0.46153846153846156,0.0,0.46153846153846156,16
O=C1c2ccccc2-c2c1c1ccccc1cc2,,0,0.4920229223277462,0.3261588958540719,0.8181818181818182,12
Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,,1,0.49799602343547233,0.5020039765645277,1.0,27
O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,,,,,,0
Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.18851708636779757,0.6114829136322024,0.8,12
BrC(C1=C(Br)C(=O)OC1)Br,,1,0.0,0.5,0.5,5
Cc1ccc(cc1)N=NN(C)C,,1,0.0,1.0,1.0,2
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4148730065519649,0.039672447993489644,0.45454545454545453,13
CCCC,,0,0.6666666666666666,0.0,0.6666666666666666,5
COP(=S)(OC)Cl,,,,,,0
Cc1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,3
[O-][N+](=O)c1ccc(c(c1)C)C,,1,0.3126305283623663,0.4146421989103609,0.7272727272727273,19
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8,0.8,18
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,,1,0.31080182160856507,0.5225315117247684,0.8333333333333334,10
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,,0,0.75,0.0,0.75,4
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11
CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,,1,0.048502827112970354,0.7242244456143023,0.7727272727272727,29
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,,1,0.0,0.6470588235294118,0.6470588235294118,3
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,,0,1.0,0.0,1.0,14
CNCCCN1c2ccccc2CCc2c1cccc2,,0,0.4314481382544834,0.16855186174551656,0.6,9
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,1,0.2866242038216561,0.713375796178344,1.0,3
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.8235294117647058,0.8235294117647058,3
OC(=O)COc1ccc(cc1Cl)Cl.CNC,,0,0.8461538461538461,0.0,0.8461538461538461,6
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,,0,0.4504716784087992,0.26381403587691504,0.7142857142857143,23
[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,,1,0.09843840476474966,0.7587044523781072,0.8571428571428571,8
[O-][N+](=O)c1ccccc1C(=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,2
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,,1,0.32608695652173914,0.3557312252964427,0.6818181818181818,2
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06323841800085132,0.754943400180967,0.8181818181818182,16
ClC([N+](=O)[O-])Cl,,1,0.12099921935987511,0.16471506635441058,0.2857142857142857,12
CN(c1ccccc1)C,,1,0.2553461782765192,0.544653821723481,0.8,6
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,,0,0.8571428571428571,0.0,0.8571428571428571,4
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,,0,0.2059064781953241,0.16909352180467588,0.375,55
ClCC=C,,1,0.0,0.4,0.4,4
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,,1,0.11809758611304097,0.19440241388695903,0.3125,68
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,0,0.37578422813974455,0.3464379940824778,0.7222222222222222,34
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,12
OCc1ccc(cc1)C#N,,0,0.3333458949620209,0.16665410503797912,0.5,47
ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.6050978402670023,0.1676294324602704,0.7727272727272727,14
NC(=O)c1cccnc1,,0,0.3612224289128145,0.10544423775385219,0.4666666666666667,33
NCCc1c[nH]cn1,,0,0.4,0.0,0.4,2
NC(C(=O)NCC(=O)O)CS,,1,0.32069354340576833,0.6793064565942316,1.0,19
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,8
ClCCN(P(=O)(O)N)CCCl,,1,0.0,1.0,1.0,9
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,,0,1.0,0.0,1.0,6
ClC[C@](CBr)(Br)C,,0,0.18735362997658075,0.1459797033567525,0.3333333333333333,4
CO/C(=C\C(=O)O)/C(=O)C(=C)C,,0,0.35714285714285715,0.0,0.35714285714285715,6
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,,0,0.8019441532182718,0.1980558467817281,1.0,10
Nc1ccc(c(c1)[N+](=O)[O-])O,,1,0.28485527924989806,0.465144720750102,0.75,11
OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,,0,0.3723421764636617,0.12765782353633837,0.5,62
S=C(Nc1ccccc1)Nc1ccccc1,,0,0.3426114759593054,0.28238852404069464,0.625,31
FC(OC(C(F)(F)F)Cl)F,,,,,,0
CCCCCCCCCCCCCC[C@@H]1OC1,,0,0.8400000000000001,0.16,1.0,8
Nc1ccc2c(c1)c1ccccc1cc2,,1,0.1351571780642187,0.8648428219357812,1.0,20
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.2504454563452782,0.7495545436547218,1.0,18
Nc1cc(Cl)c(cc1S(=O)(=O)O)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,,0,0.3920394939833385,0.3222462203023758,0.7142857142857143,6
C1C/C=C/CCC2C(CC/C=C\1)O2,,0,0.925531914893617,0.07446808510638298,1.0,10
COC(=O)C,,1,0.19592628675748125,0.2326451418139473,0.42857142857142855,58
Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,,1,0.0,0.7647058823529411,0.7647058823529411,12
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,,1,0.0,1.0,1.0,5
CN(c1ccc(cc1)N=Nc1ccccc1)C,,1,0.2668020888319131,0.608197911168087,0.875,24
O(Cc1ccccc1)Cc1ccccc1,,0,0.4354313230269324,0.23123534363973425,0.6666666666666666,68
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2
OC/C(=C(/CO)\Br)/Br,,,,,,0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,,1,0.05922170772854258,0.7643077040361632,0.8235294117647058,32
CNc1ccccc1,,1,0.0,0.625,0.625,2
CCN([N+](=O)[O-])CCO[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,2
OCNC(=O)NCO,,,,,0.2857142857142857,1
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,,0,0.43375506900802335,0.08476344951049507,0.5185185185185185,9
CC(OC[C@@H]1OC1)(C)C,,1,0.039649444218274134,0.40479500022617027,0.4444444444444444,52
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,,0,0.6153846153846154,0.0,0.6153846153846154,3
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,,1,0.0,0.6666666666666666,0.6666666666666666,3
C=CCOC(=O)c1ccccc1N,,0,0.6666666666666666,0.0,0.6666666666666666,3
CCNC(=S)NCC,,1,0.15384615384615383,0.34615384615384615,0.5,2
Fc1cc2cccnc2c2c1nccc2,,1,0.0,0.6153846153846154,0.6153846153846154,5
COCCc1ccc(cc1)OCC(CNC(C)C)O,,0,0.4658721959362008,0.05793732787332303,0.5238095238095238,32
Oc1cccc2c1C(=O)c1c(C2)cccc1O,,1,0.2267669072023893,0.306566426130944,0.5333333333333333,115
NC(=O)NO,,0,0.2569672131147541,0.11803278688524589,0.375,6
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,3
CC(=O)Nc1cccc2c1nccc2,,1,0.24284676833696445,0.4042120551924474,0.6470588235294118,5
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,,0,0.36358447488584467,0.17808219178082194,0.5416666666666666,3
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],,1,0.0,0.6111111111111112,0.6111111111111112,2
NC(=O)NCC=C,,0,0.28814744200826187,0.11185255799173817,0.4,6
c1ccc2-c3c(Cc2c1)cccc3,,1,0.13028950844250883,0.46971049155749117,0.6,14
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],,1,0.03026754670336023,0.9697324532966396,1.0,94
CCNC(=O)NC(=O)/C(=N/OC)/C#N,,,,,,0
C1C[N@@]2CC[N@]1CC2,,0,0.8710667689946278,0.1289332310053722,1.0,8
CCOC(=O)N(C)C,,1,0.05169389827379304,0.39275054617065136,0.4444444444444444,7
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,,0,0.23529411764705882,0.0,0.23529411764705882,3
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,,0,0.7368421052631579,0.0,0.7368421052631579,5
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,,1,0.20638090367661013,0.79361909632339,1.0,276
O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,,0,0.4102564102564102,0.2564102564102564,0.6666666666666666,5
Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,,0,0.18998157501667354,0.10034100562848777,0.2903225806451613,17
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,10
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.3072072072072071,0.4261261261261261,0.7333333333333333,8
Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],,,,,0.22727272727272727,1
[O-][N+](=O)c1cccc2c1snc2Cl,,1,0.0,0.625,0.625,4
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,,0,0.39163967893481133,0.3683603210651887,0.76,7
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7236842105263158,0.27631578947368424,1.0,3
O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.06685475221922388,0.3331452477807762,0.4,321
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,,0,0.26017111409571936,0.064153210228605,0.32432432432432434,5
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,,0,1.0,0.0,1.0,3
Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,,0,0.39285714285714285,0.0,0.39285714285714285,3
COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],,0,0.888888888888889,0.0,0.8888888888888888,4
C[n+]1cccc(c1)C(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,22
OC(=O)c1ccc(cc1)N,,0,0.5714285714285714,0.0,0.5714285714285714,2
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
[O-][N+](=O)c1cc(O)c(cc1Cl)N,,1,0.1736278529239541,0.39780071850461723,0.5714285714285714,133
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,,0,0.14323482647637936,0.0875344042928514,0.23076923076923078,13
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
NCCCN(C)C,,0,0.4285170027414908,0.07148299725850923,0.5,12
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.8,0.0,0.8,2
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.09203660487190916,0.4534179405826363,0.5454545454545454,6
CC1OC(C)CN(C1)N=O,,1,0.0,1.0,1.0,2
CCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.6428571428571429,0.0,0.6428571428571429,2
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,8
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.2367807507140767,0.7076636937303677,0.9444444444444444,4
[O-][N+](=O)c1ccc2c(c1)csn2,,1,0.0,0.6,0.6,2
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,,1,0.15093592955816057,0.3490640704418394,0.5,14
O=CN(c1cccc(c1)Cl)O,,0,0.4049460169244236,0.3450539830755763,0.75,4
ClCC1=C(Cl)C(=O)O[C@H]1O,,1,0.0,1.0,1.0,4
COC(=O)c1ccccc1,,0,0.7324027324027325,0.12474012474012473,0.8571428571428571,6
C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,,0,0.6364867469356233,0.19684658639770997,0.8333333333333334,14
CC(=C)[C@@H]1CC=C(C(=O)C1)C,,0,0.4,0.0,0.4,7
Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,4
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,,1,0.30677869159046556,0.39910366135071096,0.7058823529411765,53
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.7499999999999999,0.0,0.75,3
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,1.0,1.0,13
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,,1,0.14625371956406916,0.8082917349813854,0.9545454545454546,11
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],,0,0.7627155948728581,0.17846087571537705,0.9411764705882353,14
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,,0,1.0,0.0,1.0,5
OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,,0,0.7727272727272727,0.0,0.7727272727272727,2
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
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,,,,,0.22727272727272727,1
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.0,0.7647058823529411,0.7647058823529411,4
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,,1,0.09549485091366991,0.45450514908633016,0.55,23
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.17427125733241267,0.8257287426675872,1.0,35
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,,1,0.13182768619387036,0.7681723138061297,0.9,13
CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,,0,0.21184081395581728,0.19992389192653567,0.4117647058823529,6
C/C(=C/C)/C#N,,0,1.0,0.0,1.0,2
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,,0,0.7857142857142857,0.0,0.7857142857142857,5
Oc1ccccc1c1nc2c(o1)cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,4
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.08700587729095337,0.7701369798519038,0.8571428571428571,9
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.894736842105263,0.0,0.8947368421052632,15