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Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,,0,0.7692307692307693,0.0,0.7692307692307693,6
Oc1ccc(c2c1c(O)c1ccccc1c2O)O,,1,0.3543595679012346,0.3956404320987654,0.75,9
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,,1,0.16592185921808864,0.413025509202964,0.5789473684210527,56
S=C1NCCN1,,0,0.5,0.0,0.5,2
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.6100227267671572,0.15188203513760465,0.7619047619047619,17
BrCC=C,,,,,0.4,1
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,,1,0.0,0.6363636363636364,0.6363636363636364,3
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,,0,0.35545296893034917,0.033435919958539756,0.3888888888888889,28
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,,0,0.68,0.0,0.68,33
CCSCCSP(=O)(OC)OC,,0,0.36840213671695854,0.25659786328304146,0.625,9
N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,,1,0.0,0.5,0.5,59
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,0.6842105263157896,0.6842105263157895,5
CCCCCCCCO,,0,0.9166666666666667,0.08333333333333333,1.0,7
COP(=O)(OC)C,,0,0.2125,0.08750000000000001,0.3,4
C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,3
Oc1ccc(cc1N)S(=O)(=O)O,,0,0.3198100974787891,0.18018990252121098,0.5,97
N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,,,,,0.375,1
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,1,0.28838494425866135,0.5687579128841957,0.8571428571428571,12
NC(C(=O)O)CSC(C(Br)Cl)(F)F,,0,0.30155189366936547,0.19844810633063453,0.5,23
CCCN(CCC)CCC,,0,0.42857142857142855,0.0,0.42857142857142855,8
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,,1,0.004770852763707435,0.31522914723629253,0.32,61
Oc1cccc(c1)N(C)C,,1,0.28803322008305027,0.29530011325028316,0.5833333333333334,4
OCC(c1ccc(cc1)NC(=O)N(C)C)C,,0,0.6459771364597305,0.06830857782598375,0.7142857142857143,21
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],,0,0.5881443298969072,0.41185567010309276,1.0,11
OCCN(C)C,,0,0.4709506012237846,0.19571606544288198,0.6666666666666666,22
O=C1OCC1(C)C,,1,0.0,0.26666666666666666,0.26666666666666666,2
O=Nc1[nH]cnc1c1ccccc1,,1,0.1631219924726636,0.3368780075273364,0.5,17
CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,,,,,,0
OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,,0,0.7264397610729179,0.2735602389270822,1.0,6
O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,,0,1.0,0.0,1.0,2
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,,1,0.23443634324172744,0.4322303234249392,0.6666666666666666,3
CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,,0,0.3372930013513531,0.13889747483912313,0.47619047619047616,27
ClCCl,,,,,,0
OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,,0,0.3649791790567983,0.15353933946172021,0.5185185185185185,8
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,,0,0.2841754411301605,0.15332455886983945,0.4375,31
ClC(=O)OCc1ccccc1,,0,0.2728479715560469,0.0842948855868103,0.35714285714285715,17
O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,,0,0.5404109596821898,0.13816046888923886,0.6785714285714286,11
ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,,1,0.08391712928673836,0.7077495373799282,0.7916666666666666,9
c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,,0,1.0,0.0,1.0,2
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.25414803058721686,0.7458519694127831,1.0,9
ClCc1c2ccccc2c(c2c1cccc2)C,,1,0.1132787916928886,0.6367212083071113,0.75,6
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,,1,0.07170741393566654,0.4044830622548096,0.47619047619047616,70
CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,,1,0.21667402406140587,0.28332597593859415,0.5,96
Oc1[nH]cnc2-c1cnn2,,0,0.25,0.0,0.25,4
[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.17833678478697348,0.8216632152130267,1.0,10
O=C1CCCN1C,,0,0.3125,0.0,0.3125,4
OC(=O)CC(C(=O)O)O,,0,0.9621444542665489,0.0378555457334512,1.0,19
C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,0.8260869565217391,0.0,0.8260869565217391,4
CN(CCN(c1ccccn1)Cc1cscc1)C,,0,0.9444444444444444,0.0,0.9444444444444444,6
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,,1,0.2328490560561751,0.4944236712165522,0.7272727272727273,18
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,,1,0.0,0.7857142857142857,0.7857142857142857,2
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,,1,0.23743016759776536,0.7625698324022346,1.0,4
O=C1C=CC(=O)C(=C1)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
NC1CC(C)(C)N(C(C1)(C)C)O,,0,0.3668469812845862,0.07759746315985824,0.4444444444444444,7
O=C(c1ccccc1)/C=C/c1ccccc1,,0,0.6353738867712414,0.16462611322875864,0.8,17
OC(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,5
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,,0,0.34888729361091175,0.29396984924623115,0.6428571428571429,2
c1ccc(cc1)[Se][Se]c1ccccc1,,,,,0.25,1
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,0,0.43253590433160405,0.23413076233506258,0.6666666666666666,56
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,,1,0.11417816813048932,0.522185468233147,0.6363636363636364,5
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,,1,0.2432444313822203,0.49008890195111304,0.7333333333333333,96
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,,1,0.12365035484758202,0.876349645152418,1.0,20
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,,0,0.5454545454545454,0.0,0.5454545454545454,2
[N-]=[N+]=NCC(C(=O)O)(N)C,,1,0.1412484700122399,0.1444658157020458,0.2857142857142857,8
N=C(NC(=N)N)NCCc1ccccc1,,0,0.761952323878013,0.23804767612198693,1.0,13
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,,0,1.0,0.0,1.0,2
Sc1ccccc1,,0,0.22962962962962966,0.1037037037037037,0.3333333333333333,7
Oc1cc(O)cc(c1)O.O.O,,0,0.5630072182783512,0.1869927817216489,0.75,38
Cc1cc(cc(c1)C)[N+](=O)[O-],,1,0.23017408123791103,0.4061895551257253,0.6363636363636364,6
CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,12
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,,1,0.0,0.8461538461538461,0.8461538461538461,18
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.14889078498293515,0.6011092150170648,0.75,20
O=C1NC(=O)C(=C(Cl)Cl)C1Cl,,1,0.0,0.46153846153846156,0.46153846153846156,2
CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,,0,0.4656381310632336,0.06377363364264875,0.5294117647058824,49
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,,0,0.8571428571428572,0.0,0.8571428571428571,9
O=C1NS(=O)(=O)c2c1cccc2C,,0,0.19905160931031848,0.11344839068968154,0.3125,23
C[N+]1=CC=C(CC1)c1ccccc1,,,,,0.23076923076923078,1
Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.0,0.9,0.9,11
COc1ccc(cc1)N,,1,0.17137823587312934,0.7036217641268707,0.875,9
OC(=O)c1cccc2c1OC(O2)(F)F,,0,0.3838940597416393,0.07764440179682225,0.46153846153846156,46
Cl[C@@H]1CN(C[C@H]1Cl)N=O,,1,0.0,0.5,0.5,47
BrCC1=C(Br)C(=O)OC1,,1,0.0,0.5,0.5,7
CN1CCC[C@@H]1c1cccnc1,,0,0.27512462357662654,0.08201823356623063,0.35714285714285715,14
NCC(C)C,,0,0.18285714285714283,0.10285714285714286,0.2857142857142857,3
BrCc1ccccc1CBr,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
Nc1nc2c(n1C)ccc1c2ccnc1,,1,0.16612377850162868,0.5838762214983714,0.75,4
C=CN1CCCC1=O,,,,,,0
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,,0,0.7333333333333333,0.0,0.7333333333333333,4
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,1.0,1.0,2
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,,1,0.15431641348647646,0.8456835865135235,1.0,6
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.3949091979623235,0.2572647150811547,0.6521739130434783,8
OCC(C(CO)O)O,,0,0.6116504854368932,0.38834951456310673,1.0,4
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.3366922605623705,0.35080773943762955,0.6875,6
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5238095238095238,0.0,0.5238095238095238,7
OCc1ccc(cc1)OC(=O)C,,0,0.3779278678011363,0.1605336706604021,0.5384615384615384,36
CCCC(=O)Nc1snc2c1ccc(c2)Cl,,0,0.6634709572764218,0.11430682050135592,0.7777777777777778,7
OC(=O)/C=C/C=C/C(=O)O,,0,0.75,0.0,0.75,4
COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,,1,0.3021388651462697,0.3065567870276434,0.6086956521739131,35
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,,0,0.4235378715244488,0.3456928977063206,0.7692307692307693,13
O=Cc1ccc2-c1cocc2COC(=O)C,,1,0.08919852329475621,0.6108014767052439,0.7,18
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.2472389633941676,0.48609436993916566,0.7333333333333333,14
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.24071458061259624,0.3592854193874038,0.6,12
CC(C[C@H](O)C)C,,0,0.7586805555555556,0.24131944444444442,1.0,16
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,,1,0.2416450313266,0.2583549686734,0.5,11
O=NN1CCOCC1,,1,0.0,0.5,0.5,48
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,,0,0.6363636363636364,0.0,0.6363636363636364,2
Cn1sc(cc1=O)Cl,,,,,0.7272727272727273,1
[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,,1,0.0,0.8461538461538461,0.8461538461538461,23
OCc1ccc(cc1)NNC(=O)C,,0,0.3601307003552715,0.22320263297806178,0.5833333333333334,20
c1ccc2c(-c3ccccc3C3C2O3)c1,,1,0.0,1.0,1.0,17
N#CCCC#N,,0,0.3400855920114123,0.059914407988587735,0.4,5
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5217391304347826,0.5217391304347826,2
[O-][N+](=O)c1cc(ccc1O)c1ccccc1,,1,0.25967713938552334,0.5864767067683228,0.8461538461538461,10
Cl[Si](Cl)(Cl)Cl,,,,,,0
OC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,6
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,,0,0.49456344460150053,0.15249537892791126,0.6470588235294118,4
O=C([C@]1(C)OC1)NCc1ccccc1,,1,0.28253210520616057,0.7174678947938394,1.0,32
CC1=C(C)C(=O)C(=C(C1=O)C)C,,0,0.42857142857142855,0.0,0.42857142857142855,3
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.07875011864995013,0.5138424739426425,0.5925925925925926,112
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,,1,0.0,0.5714285714285714,0.5714285714285714,2
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,3
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,6
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.6666666666666666,0.6666666666666666,15
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.05789582295446919,0.7754375103788642,0.8333333333333334,26
[O-][N+](=O)c1cc2c(Cl)nsc2cc1,,1,0.0,0.7333333333333333,0.7333333333333333,4
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.11235479780775594,0.387645202192244,0.5,75
[O-][N+](=O)c1cc2ccccc2cc1C,,1,0.06301752674962724,0.5084110446789442,0.5714285714285714,9
OCc1ccc(cc1)NS(=O)(=O)N(C)C,,0,0.35059528030018955,0.07797614827123896,0.42857142857142855,22
O=c1[nH]cc(cc1Cl)C(F)(F)F,,0,0.3764255751189273,0.1235744248810727,0.5,16
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,12
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,,,,,0.5294117647058824,1
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,4
C/C(=C\C)/C#N,,0,1.0,0.0,1.0,2
COC(=O)c1occ(c1c1ccccc1)c1ccccc1,,0,0.272615023079621,0.25679674162626137,0.5294117647058824,41
NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.5,0.0,0.5,9
Fc1cc2ccccc2c2c1cccn2,,1,0.07224417140624322,0.642041542879471,0.7142857142857143,9
CCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,3
ClCc1ccccn1,,0,0.3546466423244674,0.14535335767553256,0.5,22
O=C1C=CC(=O)O1,,1,0.13333333333333333,0.19999999999999998,0.3333333333333333,2
CCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5
Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,3
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,3
COC(=O)C1=C(C)C(OC1=O)(C)O,,1,0.06726013847675569,0.30773986152324434,0.375,4
Oc1ncnc(n1)O,,0,0.3,0.0,0.3,2
CN(C(=O)NC)N=O,,1,0.11456070222504126,0.3854392977749587,0.5,30
CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,,1,0.0968165485881326,0.38318345141186744,0.48,7
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,,1,0.0,0.6,0.6,2
O=C1NCCN1c1nccs1,,1,0.0,0.47058823529411764,0.47058823529411764,3
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],,1,0.01289388060457502,0.9037727860620915,0.9166666666666666,76
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,4
CC(=O)OCc1c2ccccc2cc2c1cccc2,,1,0.0,0.9166666666666666,0.9166666666666666,8
O=C1C=CC(=N#N)C=C1,,0,0.27126457160586853,0.15730685696556004,0.42857142857142855,6
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2
Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,,0,0.4770005841121495,0.022999415887850466,0.5,19
CC(=O)NNC(=O)c1ccccn1,,0,0.1871443499337324,0.12535565006626762,0.3125,9
c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,8
NCCN1CCNCC1,,1,0.2222222222222222,0.4444444444444444,0.6666666666666666,3
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,,0,0.8962632849959751,0.10373671500402487,1.0,10
Cc1ccc2c(c1)nccc2,,1,0.0,0.75,0.75,2
CC(OS(=O)(=O)c1ccc(cc1)C)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2
NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,,,,,0.5833333333333334,1
CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,,1,0.0,1.0,1.0,8
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],,0,0.8749999999999999,0.0,0.875,4
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,,0,1.0,0.0,1.0,2
NCCNCCNCCNCCN,,1,0.3932584269662921,0.6067415730337078,1.0,5
Fc1ccc2c(c1F)nccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3
COC(=O)Nc1nc2c([nH]1)cccc2,,0,0.5357142857142857,0.17857142857142855,0.7142857142857143,4
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.9090909090909091,0.9090909090909091,5
O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,,1,0.15716594624316182,0.17616738709017146,0.3333333333333333,75
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,,0,0.85,0.0,0.85,4
OCCCN(N=O)CC,,1,0.0,0.7272727272727273,0.7272727272727273,4
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,1.0,0.0,1.0,3
Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,,,,,0.3548387096774194,1
[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],,1,0.1707983662406578,0.2958683004260089,0.4666666666666667,75
C[N+]1(C)CCCCC1.[Cl-],,0,0.75,0.0,0.75,2
ClCC(=O)c1ccc(cc1Cl)Cl,,0,0.30843043740770426,0.12014099116372429,0.42857142857142855,59
CCC12OC2O1,,,,,,0
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,,,,,0.3,1
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,,0,0.3096690157835081,0.06533098421649196,0.375,19
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,3
O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,,,,,0.25925925925925924,1
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,,1,0.34327918807943597,0.45672081192056396,0.8,16
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,0.6206896551724138,0.0,0.6206896551724138,2
Nc1ccc(cc1)S(=O)(=O)O,,0,0.6777096693414049,0.12229033065859526,0.8,6
ClC(=C(Cl)Cl)Cl,,,,,,0
[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.02331857760126126,0.9766814223987387,1.0,78
C=CCc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,3
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9230769230769232,0.9230769230769231,7
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,,1,0.20886190978154195,0.5339952330756009,0.7428571428571429,3
CCOC(C)(C)C,,0,0.2350882531953743,0.13991174680462568,0.375,12
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,,1,0.2502868664349879,0.5678949517468304,0.8181818181818182,6
O=C1c2cc3ccccc3cc2-c2c1cccc2,,0,0.4873015488763989,0.2399711783963284,0.7272727272727273,12
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,,0,0.7613273771537972,0.23867262284620294,1.0,8
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,,1,0.2689486552567237,0.2810513447432763,0.55,2
ClCCN(c1ccc2c(c1)cccc2)CCCl,,1,0.11779073101205054,0.42067080744948787,0.5384615384615384,229
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,,1,0.31676066796214675,0.4524701012686226,0.7692307692307693,7
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,,0,0.25,0.0,0.25,2
ONC(=O)c1ccccc1,,1,0.0,0.7,0.7,2
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,,1,0.15623624814492218,0.8437637518550778,1.0,10
Nc1ccc(c2c1cccc2)N,,1,0.11464133639043565,0.8853586636095644,1.0,14
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.36833549179495684,0.41737879391932875,0.7857142857142857,4
COc1cccc2c1OC1(C2(C)OO1)C,,1,0.0,0.6875,0.6875,2
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,,1,0.09727930448286629,0.9027206955171339,1.0,50
COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,,0,0.8620689655172413,0.0,0.8620689655172413,4
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,,0,0.3398114648654636,0.08124116671348376,0.42105263157894735,18
Nc1ccc(cc1)Sc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,2
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,,0,0.49456344460150053,0.15249537892791126,0.6470588235294118,4
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.03939865199834386,0.849490236890545,0.8888888888888888,19
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,,1,0.1844398493464294,0.6337419688353889,0.8181818181818182,12
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,11
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,,1,0.0,0.75,0.75,19
c1ccc(cc1)NN=Nc1ccccc1,,1,0.35000000000000003,0.65,1.0,2
Cc1cccc2c1cccc2,,1,0.22492113706327083,0.7750788629367291,1.0,39
CCCCO,,0,0.8333333333333333,0.0,0.8333333333333334,7
BrCC#C,,,,,,0
CCCSC(=O)Cl,,,,,0.4444444444444444,1
Nc1cccc2c1cc1ccccc1n2,,1,0.0,0.6923076923076923,0.6923076923076923,11
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,,1,0.12607570675610927,0.3739242932438908,0.5,8
COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,,0,0.20863572569455582,0.12469760763877746,0.3333333333333333,39
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.2679425837320574,0.270518954729481,0.5384615384615384,2
FC(CCc1ccccc1S(=O)(=O)N)(F)F,,0,0.4572937335495405,0.04270626645045951,0.5,11
Cc1ncc2c(n1)CCC2,,,,,0.2727272727272727,1
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.132265726784431,0.4466816416366216,0.5789473684210527,188
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.0,0.625,0.625,6
C1OC(=O)C=C1,,1,0.16319543509272472,0.23680456490727533,0.4,3
CCCCN(N=O)CCCC,,1,0.0,0.8749999999999999,0.875,23
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,,0,0.7320205479452055,0.20547945205479454,0.9375,4
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.18043719896257876,0.8195628010374213,1.0,37
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.22669206633796501,0.17330793366203495,0.4,6
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,,1,0.18888888888888888,0.6206349206349205,0.8095238095238095,4
ON(c1ccccc1)C(=O)C,,1,0.22224861646728702,0.577751383532713,0.8,14
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,1,0.24545401824079233,0.2545459817592077,0.5,99
Oc1cccc2c1OC(C2O)(C)C,,0,0.5555555555555556,0.0,0.5555555555555556,2
[O-][N+](=O)c1[nH]cnc1c1ccccc1,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2
CNc1ccc2c(c1N)cccn2,,1,0.29702970297029707,0.30297029702970296,0.6,2
CN=[N+](C)[O-],,0,0.375,0.0,0.375,4
Cc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5
C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,,0,0.23097112860892388,0.10236220472440945,0.3333333333333333,3
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2
COc1cc(Cl)c(cc1Cl)OC,,0,0.3530888506766981,0.02191114932330192,0.375,21
CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.5882352941176471,0.0,0.5882352941176471,15
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.22972649596711756,0.7702735040328823,1.0,8
ClCCNCCCl,,1,0.06385490448594118,0.2694784288473921,0.3333333333333333,6
CC(c1ccccc1)CN=N#N,,1,0.20989248275456612,0.3734408505787672,0.5833333333333334,20
COc1nsc2c1cccc2[N+](=O)[O-],,1,0.0,0.6470588235294118,0.6470588235294118,5
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,,1,0.10476932988462102,0.5794411964311684,0.6842105263157895,328
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],,1,0.10635110779029337,0.5458228052531849,0.6521739130434783,132
CCCC(=O)Cl,,1,0.22109663933108217,0.3344589162244735,0.5555555555555556,6
ClC(Br)Br,,,,,,0
NC(=O)c1cnccn1,,0,0.25,0.0,0.25,2
Clc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5
CCNc1snc2c1cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,6
CC(CNCC(C)C)C,,1,0.125,0.1607142857142857,0.2857142857142857,2
Oc1nc2c(C)cccc2nc1O,,1,0.149386219630067,0.225613780369933,0.375,62
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,5
O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,8
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],,1,0.10497532123747318,0.46645325019109823,0.5714285714285714,394
C/C=C/C1OC(=O)C=CC1O,,1,0.0,0.25,0.25,2
Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
c1cnc2c(c1)ccc1c2cccn1,,1,0.21517492049068604,0.5120978067820413,0.7272727272727273,13
COC12OOC2(C)Oc2c1cccc2,,1,0.11232768806616777,0.2765612008227211,0.3888888888888889,11
N#CCc1cn(c2c1cccc2)N=O,,1,0.08866995073891626,0.3850142597873995,0.47368421052631576,4
CC(=O)c1ccccc1,,0,0.4383847165058537,0.22828195016081299,0.6666666666666666,55
ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,,1,0.20715917745620713,0.48514851485148514,0.6923076923076923,4
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,4
CC(=O)OCN(N=O)CCCl,,1,0.0,0.6428571428571429,0.6428571428571429,4
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,,1,0.0,0.8461538461538461,0.8461538461538461,11
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,,0,0.6346153846153846,0.11538461538461538,0.75,6
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.03931596182748543,0.8697749472634236,0.9090909090909091,69
NCC1(C)CC(N)CC(C1)(C)C,,,,,1.0,1
COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,,,,,0.23333333333333334,1
Oc1ccc2c(c1N)cccc2,,0,0.5631016042780749,0.33689839572192515,0.9,2
OC[C@@H](CCl)O,,1,0.15112169405906323,0.27744973451236526,0.42857142857142855,27
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.14163470050162288,0.7155081566412341,0.8571428571428571,6
OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,,1,0.15820090751889204,0.3154833030074237,0.47368421052631576,83
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,,1,0.0,0.5833333333333334,0.5833333333333334,2
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,,0,0.8,0.0,0.8,2
[N-]=[N+]=NC[C@H](C(=O)O)N,,1,0.2698340407220587,0.2756205047324867,0.5454545454545454,26
Fc1ccccn1,,1,0.1978241856617268,0.30217581433827323,0.5,27
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.41509880761645496,0.005953823962492464,0.42105263157894735,57
CCCCCCCCn1sccc1=O,,0,0.27797576621525305,0.016141880843570502,0.29411764705882354,23
[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,,1,0.09858172353579164,0.568084943130875,0.6666666666666666,552
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.8,0.0,0.8,4
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,,1,0.06965338471520784,0.6525688375070143,0.7222222222222222,19
[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,,1,0.032347494687519136,0.8138063514663271,0.8461538461538461,22
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,,0,0.47646398743998913,0.13464712367112194,0.6111111111111112,13
OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,,1,0.3589037525329387,0.6410962474670613,1.0,12
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.14485608774936082,0.5824166395233664,0.7272727272727273,15
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,,1,0.13488526975281812,0.1809042039313924,0.3157894736842105,48
OC(COc1cccc2c1C=CC2)CNC(C)C,,0,0.4890325667275339,0.08239600470103746,0.5714285714285714,39
P,,,,,0.5,1
Nc1c(C)n(n(c1=O)c1ccccc1)C,,1,0.2059620596205962,0.4607046070460704,0.6666666666666666,3
N#CCCNCCC#N,,0,0.42857142857142855,0.0,0.42857142857142855,4
Nc1cccc2c1c(N)ccc2,,1,0.09778567965088088,0.652214320349119,0.75,15
Clc1cccc(n1)C(Cl)(Cl)Cl,,0,0.2181818181818182,0.1818181818181818,0.4,2
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.2687084026622296,0.41879159733777044,0.6875,10
Brc1c(C)c(Br)c(c(c1Br)Br)Br,,0,0.6666666666666666,0.0,0.6666666666666666,7
OCCc1cn(c2c1cccc2)N=O,,1,0.0,0.5555555555555556,0.5555555555555556,2
C/C=C/c1cc(OC)ccc1OC,,0,0.5,0.25,0.75,3
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.012822706367020712,0.8962682027238882,0.9090909090909091,68
ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,3
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,,1,0.0,0.36363636363636365,0.36363636363636365,2
COC=O,,,,,,0
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,,0,0.5169308357348703,0.10806916426512968,0.625,3
C/C(=C\C)/CCl,,,,,0.2222222222222222,1
Nc1ccc(c(c1)O)C,,1,0.2104308087869965,0.3729025245463369,0.5833333333333334,152
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,,1,0.13524844003895956,0.8647515599610404,1.0,32
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,,0,0.5078636959370904,0.20642201834862386,0.7142857142857143,3
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,,1,0.0,0.35714285714285715,0.35714285714285715,2
CO,,,,,,0
CSc1nnc(c(=O)n1N)C(C)(C)C,,,,,0.29411764705882354,1
FC(C(F)(F)F)C(F)(F)F,,,,,0.42857142857142855,1
c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,,1,0.14042856013283783,0.8595714398671622,1.0,51
O=NN(c1ncn(c1C(=O)NC)C)C,,1,0.0,0.5789473684210527,0.5789473684210527,2
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,,1,0.0,0.9,0.9,3
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,,1,0.0987361600766784,0.472692411351893,0.5714285714285714,95
O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,,1,0.12908092175198888,0.23455544188437477,0.36363636363636365,21
O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,,0,0.8067502735459977,0.19324972645400218,1.0,14
OC[C@H](COP(=O)(O)O)O.[K+].[K+],,0,0.21457772821521118,0.05814954451206151,0.2727272727272727,18
[O-][N+](=O)c1cccc(c1C)N,,1,0.14364023602527848,0.6563597639747215,0.8,11
N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,,0,0.48,0.0,0.48,5
C1CCO1,,0,0.29571237904571235,0.20428762095428762,0.5,17
CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],,1,0.2973856209150327,0.7026143790849674,1.0,5
OC1c2ccccc2Oc2c1cccc2,,0,0.25242370875661685,0.08090962457671642,0.3333333333333333,24
C[n+]1c2ccccc2cc2c1cccc2N,,1,0.0,0.9230769230769231,0.9230769230769231,11
C1CCSCS1,,,,,,0
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,,1,0.09009408684140346,0.5917240949767784,0.6818181818181818,16
OCCN(c1ccc(cc1)C)CCO,,1,0.35627704871349414,0.39372295128650586,0.75,104
ClC(=O)c1ccccc1,,1,0.11997806115453176,0.7133552721788016,0.8333333333333334,6
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,,1,0.027627969681989627,0.7092141355811682,0.7368421052631579,52
OC(=O)CCN=N#N,,1,0.13191123177427372,0.23172513186208996,0.36363636363636365,18
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.6428571428571429,0.6428571428571429,7
OCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2
OCC(=O)Nc1c(CC)cccc1CC,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.046480150088780196,0.8535198499112198,0.9,41
Clc1ccc(c(c1)[N+](=O)[O-])N,,1,0.09615226280978127,0.9038477371902188,1.0,10
NC(=O)Cc1cccc2c1cccc2,,1,0.08384173633892197,0.34472969223250655,0.42857142857142855,391
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,8
ON1c2ccccc2C(=O)C1(C)c1ccccc1,,0,0.9145894315205668,0.08541056847943305,1.0,6
OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,,0,0.5910862565666836,0.1708185053380783,0.7619047619047619,4
O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,,0,0.11965811965811968,0.11111111111111112,0.23076923076923078,2
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,,0,0.6666666666666666,0.0,0.6666666666666666,2
n1ccc2c(c1)cnnc2,,0,0.42241379310344834,0.16091954022988506,0.5833333333333334,7
CCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5317398727300947,0.1741424802110818,0.7058823529411765,4
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,,1,0.0,1.0,1.0,20
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],,0,0.6573645505113299,0.19977830663152732,0.8571428571428571,49
CCOCCOCCOCC,,0,0.6756756756756757,0.32432432432432434,1.0,4
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.032121477587969044,0.8012118557453644,0.8333333333333334,27
Cc1ccccc1,,0,0.8,0.0,0.8,6
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,16
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,,0,0.47368421052631576,0.0,0.47368421052631576,3
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,,1,0.15144433511386,0.6610556648861399,0.8125,6
[O-][N+](=O)c1nc[nH]c1c1ccccc1,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2
[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,,1,0.0,0.5714285714285714,0.5714285714285714,2
BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,,1,0.19626168224299065,0.5037383177570093,0.7,3
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,,1,0.09143020911831967,0.575236457548347,0.6666666666666666,86
Fc1ccc(c2c1ccc1c2nccc1)F,,1,0.0,0.7692307692307693,0.7692307692307693,3
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],,1,0.09142316337395008,0.90857683662605,1.0,11
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,,1,0.3276993557255986,0.3723006442744014,0.7,46
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,1,0.092,0.2413333333333333,0.3333333333333333,5
CC1(CO1)C(=O)N,,1,0.1679234743750873,0.24874319229157946,0.4166666666666667,6
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,,1,0.12201420353238504,0.877985796467615,1.0,40
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,,1,0.0,1.0,1.0,17
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,4
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,,0,1.0,0.0,1.0,3
COc1cc2cccnc2c(c1)[N+](=O)[O-],,1,0.16454619322100408,0.423689100896643,0.5882352941176471,120
CCC1OC1c1ccccc1,,1,0.19832622269729036,0.30167377730270967,0.5,35
Clc1cccc2c1c1ccccc1o2,,1,0.3247863247863248,0.3418803418803419,0.6666666666666666,4
N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,,1,0.0,0.7058823529411765,0.7058823529411765,4
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,,1,0.17418621700133036,0.36427532146020813,0.5384615384615384,130
CCOC(=O)C(=C)C,,0,0.6666666666666665,0.0,0.6666666666666666,11
ClCc1ccc(cc1)[N+](=O)[O-],,1,0.14217801506618885,0.6760038031156295,0.8181818181818182,5
CC(=CCC1CCCC1=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13
ONc1ccc(cc1C)C,,1,0.0,0.7,0.7,3
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,1.0,0.0,1.0,6
O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,,1,0.3461538461538462,0.6538461538461539,1.0,2
Clc1cccc(c1)[N+](=O)[O-],,1,0.11577280923798478,0.6842271907620152,0.8,13
c1cnc2c(c1)C1OC1CC2,,0,0.3044456266617872,0.1955543733382128,0.5,12
OC(=O)COc1ccc2c(c1)cccc2,,1,0.27627732584402603,0.4237226741559738,0.7,169
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,,0,0.38679160985421285,0.11320839014578714,0.5,75
OCC(=O)CO,,,,,,0
C1CC2CCc3c(C42C(C1)O4)cccc3,,0,0.39291231607133004,0.05153212837311439,0.4444444444444444,13
Nc1ccc(c(c1)O)[N+](=O)[O-],,1,0.28627411575562695,0.46372588424437294,0.75,7
O1CC1Oc1ccccc1,,0,0.32344390205753576,0.17655609794246427,0.5,21
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,,1,0.0,0.9444444444444444,0.9444444444444444,11
CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,,0,1.0,0.0,1.0,4
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,,0,0.5169308357348703,0.10806916426512968,0.625,3
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,,1,0.0,0.7692307692307693,0.7692307692307693,4
C1CC[C@@H]2[C@@H](C1)CCCC2,,0,0.4,0.0,0.4,11
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,,0,0.7966101694915255,0.2033898305084746,1.0,4
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.9,0.9,9
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,,0,0.22531293463143254,0.04741433809584018,0.2727272727272727,5
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,1.0,1.0,10
Clc1ccc(cc1)CC1OC1,,1,0.0,1.0,1.0,6
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.3427020435458175,0.5034518026080287,0.8461538461538461,3
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,,0,0.34615384615384615,0.0,0.34615384615384615,2
Fc1c(F)c(F)c(c(c1Cl)F)Cl,,0,0.8333333333333334,0.0,0.8333333333333334,2
C=CCOc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,4
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,,1,0.0,1.0,1.0,26
N#Cc1ccc2c(c1)nc([nH]2)N,,1,0.0,0.6428571428571429,0.6428571428571429,2
O=NN1CCO[C@H](C1)O,,1,0.0,1.0,1.0,30
Cc1ccc(c(c1)O)N,,1,0.28422428642538916,0.35213934993824714,0.6363636363636364,157
On1nnc2c1cccc2.O,,0,0.6653744547286163,0.2235144341602725,0.8888888888888888,6
O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.2235617731754494,0.41929536968169345,0.6428571428571429,42
OCc1ccc(cc1)F,,0,0.29568313910607047,0.2043168608939295,0.5,39
Cc1c(N)cccc1N=Nc1cccc(c1C)N,,1,0.0,0.5714285714285714,0.5714285714285714,7
CC(Br)C,,1,0.0,0.3333333333333333,0.3333333333333333,5
CC[C@@H](CN)O,,1,0.13270142180094785,0.24229857819905212,0.375,5
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,,0,0.75,0.0,0.75,7
COc1cc(ccc1O)C[C@H]1CO1,,1,0.0,1.0,1.0,5
Clc1cnc2c(c1C)cccc2,,1,0.17415471524548676,0.32584528475451324,0.5,154
CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,,1,0.06853204705823783,0.24964977112358036,0.3181818181818182,70
ClCC=O,,,,,,0
O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,,0,0.6491947707135989,0.2532442536766451,0.9024390243902439,4
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,4
CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,,0,0.22390232069216462,0.10943101264116871,0.3333333333333333,29
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.13382533825338253,0.39950799507995083,0.5333333333333333,4
COC(=O)CC(=O)OC,,0,0.25653521825396824,0.18790922619047615,0.4444444444444444,18
O=C/C(=C\c1ccccc1)/C,,0,0.5064250438406858,0.4935749561593142,1.0,20
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,,1,0.3221476510067114,0.4278523489932886,0.75,4
NNC(=O)N,,1,0.14325068870523416,0.19008264462809915,0.3333333333333333,5
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,,0,0.8301379052495695,0.16986209475043043,1.0,5
CCCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,5
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,,0,0.75,0.0,0.75,2
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,,0,0.8095238095238095,0.0,0.8095238095238095,2
BrCC(CBr)Br,,1,0.07095053346265762,0.4290494665373424,0.5,13
CC(Cc1nccs1)C,,,,,,0
Nc1ccc(cc1C)c1ccc(c(c1)C)N,,1,0.303030303030303,0.3636363636363636,0.6666666666666666,2
ClC(C[C@@H]1OC1)(Cl)Cl,,1,0.12140579730820752,0.30716563126322105,0.42857142857142855,35
C[C@H](C(=O)N)Br,,1,0.2549107045651502,0.7450892954348499,1.0,20
O=C1C=CC(=O)C(=C1)Cl,,0,0.2574602844097319,0.17111114416169668,0.42857142857142855,7
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,,0,1.0,0.0,1.0,2
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,,1,0.0,0.6111111111111112,0.6111111111111112,2
COc1ccc(cc1N)N,,1,0.0,0.75,0.75,10
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,,0,0.720934358057623,0.279065641942377,1.0,8
Br/C(=C\c1ccccc1)/[N+](=O)[O-],,1,0.15991140631047893,0.2567552603561878,0.4166666666666667,16
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,,0,0.6086956521739131,0.0,0.6086956521739131,2
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,,0,0.3384845625793019,0.30437258027784103,0.6428571428571429,4
OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,,0,0.36768381156840035,0.3141343702497814,0.6818181818181818,46
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,,1,0.0,1.0,1.0,7
ON1C(C)(C)CC(C1(C)C)C(=O)N,,0,0.8969258589511754,0.10307414104882459,1.0,6
[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,,0,0.3333333333333333,0.0,0.3333333333333333,9
CC(CN(CC(C)C)CC(C)C)C,,1,0.12244897959183672,0.16326530612244897,0.2857142857142857,2
NC(=O)C=C,,0,0.2907869481765835,0.0842130518234165,0.375,6
C=CC(=C)CCC=C(C)C,,0,0.36363636363636365,0.0,0.36363636363636365,9
CC1=NNC(=O)N(C1)N=Cc1cccnc1,,0,0.2631578947368421,0.0,0.2631578947368421,7
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,,,,,0.21428571428571427,1
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,,0,0.32230917304288104,0.2040066164308032,0.5263157894736842,4
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,,0,0.25,0.0,0.25,3
CC(=O)c1ccc(s1)[N+](=O)[O-],,1,0.0310992168301644,0.2189007831698356,0.25,8
Clc1ccc2c(n1)cccc2,,1,0.14740400493001113,0.3071414496154434,0.45454545454545453,167
BrC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5833333333333334,0.5833333333333334,4
CC(OC(=O)Cc1ccccc1)C,,0,0.44121227322275697,0.05878772677724296,0.5,14
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.046959724448385226,0.9530402755516147,1.0,20
OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,,0,0.8095238095238095,0.0,0.8095238095238095,3
OC(=O)CC[C@@H](C(=O)O)N.[Na+],,0,0.875,0.0,0.875,4
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4762306388005175,0.21942153511252585,0.6956521739130435,16
CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,,1,0.19458988790132262,0.21717481798103028,0.4117647058823529,16
CC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.6428571428571429,0.0,0.6428571428571429,2
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,,1,0.0,0.42857142857142855,0.42857142857142855,5
COc1nc(NC(=O)N)nc(c1)OC,,0,0.7919703076120146,0.04136302572131884,0.8333333333333334,21
COC1=CC(=O)C=CC1=O,,0,0.3507691731715767,0.11076928836688481,0.46153846153846156,14
O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,,0,0.31521127026423335,0.14632719127422822,0.46153846153846156,8
Oc1ccc2c(c1)cc[nH]2,,0,0.8181818181818183,0.0,0.8181818181818182,2
O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,,1,0.0,0.5185185185185185,0.5185185185185185,2
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,,1,0.135729238312475,0.614270761687525,0.75,12
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,,1,0.0,0.7142857142857144,0.7142857142857143,5
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,,0,0.7333333333333333,0.0,0.7333333333333333,4
CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,,,,,,0
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,,1,0.0,0.6923076923076923,0.6923076923076923,9
Fc1cnc2c(c1)c(F)ccc2,,1,0.1680504151245374,0.44733420026007803,0.6153846153846154,4
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,,1,0.0,0.6923076923076923,0.6923076923076923,4
Nc1ccc(cc1)/C=C/c1ccccc1,,1,0.13357169359463017,0.7414283064053699,0.875,12
Clc1cc2ccccc2c2c1cccc2,,1,0.17307692307692307,0.8269230769230769,1.0,5
N#[N+]c1ccc(cc1)[N+](=O)[O-],,1,0.09448375733710182,0.4610717982184538,0.5555555555555556,524
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,,0,0.26666666666666666,0.0,0.26666666666666666,8
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,,0,1.0,0.0,1.0,4
OC(=O)C/C(=C/C(=O)O)/C(=O)O,,0,1.0,0.0,1.0,4
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,,0,0.4476683020402938,0.09399836462637287,0.5416666666666666,9
CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,,0,0.9473684210526315,0.0,0.9473684210526315,9
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,,1,0.0,1.0,1.0,6
OC(=O)COc1ccc(cc1Cl)Cl.[Na+],,0,0.9166666666666666,0.0,0.9166666666666666,6
Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.09485342019543974,0.7051465798045603,0.8,9
OCC(CO)O,,0,0.3318219399954642,0.26817806000453576,0.6,43
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
CC[C@H](OS(=O)(=O)C)C,,1,0.0,1.0,1.0,2
Clc1nncc2c1cccn2,,1,0.1859425240439234,0.3525190144176151,0.5384615384615384,65
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,,1,0.2686185370438311,0.2698430014177073,0.5384615384615384,70
c1ccc2c(c1)ccc1c2ccc2c1ccnc2,,1,0.14623338257016247,0.7537666174298376,0.9,7
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,,0,0.6190476190476191,0.0,0.6190476190476191,4
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.08300614713464208,0.916993852865358,1.0,11
OC(=O)c1ccccc1N,,1,0.0,0.6666666666666666,0.6666666666666666,2
O=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6,0.6,4
CCCCCCC=C,,0,1.0,0.0,1.0,5
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.65,0.65,4
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,,1,0.0,0.8260869565217391,0.8260869565217391,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,,1,0.027627969681989627,0.7092141355811682,0.7368421052631579,52
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,,1,0.0,0.9166666666666665,0.9166666666666666,4
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,,1,0.0,0.7499999999999999,0.75,19
CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.25120279602202944,0.015463870644637176,0.26666666666666666,48
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,,1,0.18253308313334451,0.24603834543808406,0.42857142857142855,16
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
ClCCN(P(=O)(OCCC(=O)O)N)CCCl,,1,0.0,1.0,1.0,9
CCCCCCCC1CCC(=O)O1,,0,1.0,0.0,1.0,2
Nc1ccc(cc1)/N=N/c1ccc(cc1)N,,1,0.0,1.0,1.0,6
CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,,1,0.13839582472864295,0.49318312263977804,0.631578947368421,141
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7499999999999999,0.75,2
NCCCN(CC)CC,,0,0.5599642141950035,0.06503578580499648,0.625,16
COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.68,0.68,5
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.7986976420309321,0.2013023579690679,1.0,18
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,,1,0.0,0.9565217391304349,0.9565217391304348,13
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,,,,,1.0,1
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,,1,0.0,1.0,1.0,4
Cc1ccc2c(n1)cccc2,,1,0.14613941804977384,0.30840603649568066,0.45454545454545453,184
CNC[C@H](c1cccc(c1)O)O,,0,0.923076923076923,0.0,0.9230769230769231,3
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,,1,0.3232666054488928,0.38506672788444063,0.7083333333333334,20
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,,1,0.0,1.0,1.0,24
C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,,,,0.4594594594594595,1
Nc1ccccc1c1ccccc1.Cl,,1,0.08817541776232081,0.7868245822376793,0.875,18
COC(CCOC(=O)C)C,,0,0.24713544385229047,0.16953122281437624,0.4166666666666667,17
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,2
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,,0,0.4127191563365756,0.2122808436634244,0.625,7
Nc1nc(nc(n1)O)NC(C)(C)C,,0,0.6363636363636362,0.0,0.6363636363636364,3
CCC1(C)CO1,,0,0.2294334497477687,0.10389988358556461,0.3333333333333333,10
O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,,1,0.2054352650538985,0.2945647349461015,0.5,12
OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.6100227267671572,0.15188203513760465,0.7619047619047619,17
Clc1cncc(c1)Cl,,0,0.5,0.0,0.5,14
c1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.15859154929577465,0.6414084507042254,0.8,30
Cc1ccccc1Br,,0,0.26247499723712625,0.23752500276287375,0.5,111
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,,1,0.0,0.5833333333333334,0.5833333333333334,4
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,,0,0.9346199612379115,0.0653800387620885,1.0,13
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,,1,0.0,0.6153846153846154,0.6153846153846154,6
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,,0,0.3193916349809886,0.1606083650190114,0.48,5
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,,0,0.173468492998957,0.139031507001043,0.3125,22
COCCO,,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2
CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,,1,0.0,0.7037037037037037,0.7037037037037037,11
C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,,0,0.3096690157835081,0.06533098421649196,0.375,19
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,,1,0.0,0.7058823529411765,0.7058823529411765,11
N#CC(Cl)(Cl)Cl,,,,,,0
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,,1,0.0,1.0,1.0,12
CO[P@](=O)(NC(=O)C)SC,,,,,1.0,1
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,,1,0.16403692509465848,0.8359630749053415,1.0,33
c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,8
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,,1,0.1961477840321407,0.5181379302535736,0.7142857142857143,239
OCc1ccc(cc1)C(F)(F)F,,0,0.40715095149715574,0.09284904850284433,0.5,49
CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,5
O=C1CCCCCCCCCCCC(=O)OCCO1,,0,0.6666666666666666,0.0,0.6666666666666666,6
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,4
CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,,0,0.7552618697993148,0.24473813020068524,1.0,6
O/N=C(/c1cc(O)c(c(c1)O)O)\N,,1,0.23108841366102775,0.49618431361169957,0.7272727272727273,7
OCC(Cl)(Cl)Cl,,,,,,0
Cl/C=C(/C(Cl)Cl)\Cl,,1,0.0,1.0,1.0,3
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
CCCOO,,0,0.18285714285714283,0.10285714285714286,0.2857142857142857,3
CCOC(=O)C(=C)C#N,,0,0.3014541387024609,0.28187919463087246,0.5833333333333334,2
CCOc1ccc(cc1N)NC(=O)C,,1,0.2404934919804226,0.426173174686244,0.6666666666666666,97
CN1CN(C)CSC1=S,,,,,,0
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.2069646392333418,0.7930353607666583,1.0,26
CC(C#N)O,,,,,,0
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,,1,0.14981576023777168,0.4216128111907997,0.5714285714285714,58
CCOC(=O)CC(O)C,,0,0.31766005712891493,0.09900660953775174,0.4166666666666667,47
COc1c2cc(OC)ccc2nc2c1cco2,,1,0.0838631310694213,0.6808427512835198,0.7647058823529411,9
OS(=O)(=O)O.OC[P+](CO)(CO)CO,,1,0.20967741935483872,0.2903225806451613,0.5,4
Nc1ccccc1S,,1,0.1295858184872034,0.37041418151279665,0.5,98
O=NN(C(=O)N)C[Si](C)(C)C,,1,0.049145866860129755,0.4053995876853248,0.45454545454545453,10
Nc1ccc(cc1O)c1ccc(c(c1)O)N,,1,0.12457192863014861,0.37542807136985135,0.5,177
ClCCC(CBr)Br,,1,0.05490796235979642,0.38953648208464803,0.4444444444444444,17
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,,1,0.0,0.75,0.75,2
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,,1,0.0,0.9090909090909091,0.9090909090909091,2
CCCCN(CCCC)CCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3
NC(C(=O)O)CS/C=C/Cl,,0,0.5379207259019244,0.4620792740980757,1.0,33
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,,0,0.41182590686625287,0.18817409313374714,0.6,99
C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,,0,0.3,0.0,0.3,2
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,3
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.06774608534218797,0.932253914657812,1.0,44
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,,1,0.20911369334168375,0.4908863066583162,0.7,47
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,,0,0.32033898305084746,0.2796610169491525,0.6,2
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,,1,0.3666666666666667,0.6333333333333333,1.0,2
Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,,1,0.0,0.8749999999999999,0.875,4
O=C(OC(C)(C)C)CN=N#N,,1,0.10344827586206896,0.2494929006085193,0.35294117647058826,3
[O-][N+](=O)C,,1,0.1212567501227295,0.21207658321060383,0.3333333333333333,21
O=CNc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.5625,0.5625,2
OC(=O)c1ccc(cc1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,5
O=NN(Cc1ccc(cc1)Cl)C,,1,0.1616341030195382,0.4747295333440983,0.6363636363636364,4
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,,1,0.0,0.8571428571428571,0.8571428571428571,7
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,9
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,,1,0.0,0.5882352941176471,0.5882352941176471,3
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,,0,0.8566298053182096,0.1433701946817903,1.0,10
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,,0,0.5053022585192777,0.49469774148072226,1.0,9
O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,,0,0.9473684210526315,0.0,0.9473684210526315,3
Cc1cc(C)cc(c1)N,,0,0.7142857142857143,0.0,0.7142857142857143,2
BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,,,,,1.0,1
FC(C(F)(F)F)F,,,,,0.25,1
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,,,,,1.0,1
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,,1,0.3181818181818182,0.6818181818181818,1.0,4
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.16357578001413617,0.5864242199858638,0.75,9
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,10
OC(=O)Cc1ccc(cc1)NC(=O)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.6153846153846154,0.0,0.6153846153846154,6
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5555555555555556,0.5555555555555556,2
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,1,0.2921840759678597,0.7078159240321403,1.0,5
Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,,0,0.20216813306603884,0.13116520026729442,0.3333333333333333,9
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,,1,0.05563485671299803,0.5807287796506382,0.6363636363636364,12
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,,1,0.19444444444444445,0.8055555555555556,1.0,4
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,,1,0.09727930448286629,0.9027206955171339,1.0,50
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,,1,0.0,0.5625,0.5625,4
CCOC(=O)CNC(=O)C=[N+]=[N-],,0,0.2292086068977393,0.14579139310226072,0.375,23
CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,,0,0.4375,0.0,0.4375,5
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,,0,0.9166666666666667,0.0,0.9166666666666666,4
Cc1ccc2c(c1)cccc2C,,1,0.1865945008518986,0.7134054991481015,0.9,43
C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,,0,1.0,0.0,1.0,5
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,,0,0.37142844415603304,0.028571555843966992,0.4,10
CC(O)(C)C,,,,,0.25,1
COc1cc(ccc1N)c1ccc(c(c1)OC)N,,1,0.0,0.9,0.9,3
OC(=O)Cc1cccc2c1cccc2,,1,0.17195444494494921,0.7280455550550509,0.9,448
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,,1,0.0,0.7142857142857143,0.7142857142857143,2
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,,0,0.7692307692307693,0.0,0.7692307692307693,6
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,,1,0.1617839274592309,0.7793925431290043,0.9411764705882353,10
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,,1,0.11156206775076993,0.5967712655825634,0.7083333333333334,78
CCOC(=O)OCC,,0,0.4464285714285714,0.125,0.5714285714285714,3
C=CCNCC=C,,0,0.3333333333333333,0.0,0.3333333333333333,2
O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,,,,,,0
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,,1,0.0,0.6818181818181818,0.6818181818181818,2
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,,,,,0.9285714285714286,1
Clc1ccc(cn1)Cl,,0,0.2629189803135776,0.1216964043018071,0.38461538461538464,7
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,,0,0.6470588235294118,0.0,0.6470588235294118,2
OCC(COP(=O)(O)O)O,,0,0.21502459536624957,0.08497540463375038,0.3,20
ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,,1,0.0,0.8235294117647058,0.8235294117647058,2
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,,0,0.3000867868687259,0.1073206205386815,0.4074074074074074,13
C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,3
OOC(C)(C)C,,0,0.2691588785046729,0.13084112149532712,0.4,3
C[N+](CC1OC1)(C)C,,1,0.03455723542116631,0.2511570502931194,0.2857142857142857,16
OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],,1,0.13290920593175873,0.8216362486136959,0.9545454545454546,12
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.32224951588610773,0.3027504841138923,0.625,5
COC(=O)CCl,,0,0.3059085585126926,0.13853588593175176,0.4444444444444444,16
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,,0,0.3878004820867528,0.1121995179132472,0.5,10
Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,,1,0.22258143022694482,0.2774185697730552,0.5,8
CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,,0,0.8630705770363991,0.13692942296360092,1.0,5
CCOc1ccccc1[N+](=O)[O-],,0,0.3747007182761373,0.2681564245810056,0.6428571428571429,5
CC(=O)Nc1ccc(cc1)Oc1ccccc1,,1,0.30843990680812555,0.5915600931918744,0.9,13
COC(=O)C=C,,0,0.3571236986151547,0.14287630138484536,0.5,36
Nc1ccc(c2c1cccc2)S(=O)(=O)O,,0,0.30878661087866105,0.29121338912133893,0.6,4
CNS(=O)(=O)c1ccc(cc1)NC(=O)C,,0,0.6428571428571429,0.0,0.6428571428571429,2
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,,0,0.5500413564929694,0.4499586435070306,1.0,6
C=C[C@H](c1ccc2c(c1)OCO2)O,,0,0.3660510672427383,0.1964489327572617,0.5625,25
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,,0,0.7142857142857143,0.0,0.7142857142857143,2
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,,0,1.0,0.0,1.0,2
COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,,1,0.15967378275016933,0.1603262172498307,0.32,51
O=C(c1cccc2c1nccc2)OCc1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,3
Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,,0,0.1709648242514591,0.1290351757485409,0.3,11
CC(=O)c1ccc([nH]1)[N+](=O)[O-],,1,0.09487677181637029,0.2622660853264869,0.35714285714285715,8
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,,0,0.1695309302598913,0.12213573640677534,0.2916666666666667,33
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,,1,0.1427167146029781,0.8572832853970217,1.0,16
O=C=Nc1ccc(c(c1)N=C=O)C,,1,0.19884422908888713,0.30115577091111284,0.5,11
C/C=C/c1cc(OC)c(cc1OC)OC,,1,0.380952380952381,0.6190476190476191,1.0,2
OC(=O)Cc1ccccc1Cl,,0,0.4260752707405071,0.11937927471403822,0.5454545454545454,66
COC(=O)c1ccccc1O,,0,0.5833333333333334,0.0,0.5833333333333334,5
CCCCC/C(=C\c1ccccc1)/C=O,,0,0.884357481313744,0.11564251868625602,1.0,79
NC(=O)c1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,2
COc1ccc(cc1)CNC(=O)C(Br)C,,1,0.0,1.0,1.0,9
O=C1NS(=O)(=O)c2c1cccc2,,0,0.3157894736842105,0.0,0.3157894736842105,13
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,,0,0.75,0.0,0.75,4
COP(=O)(O)O,,0,0.4281345565749235,0.23853211009174313,0.6666666666666666,3
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.0,0.6896551724137931,0.6896551724137931,3
O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,,1,0.06708411749911104,0.7829158825008888,0.85,11
CCCN=NC(OO)(C)C,,1,0.0,0.7272727272727273,0.7272727272727273,3
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.15867935102832073,0.6595024671534975,0.8181818181818182,27
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.3,0.0,0.3,6
OCCC#N,,0,0.2857142857142857,0.0,0.2857142857142857,5
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,,1,0.0,0.6363636363636364,0.6363636363636364,3
CNC(=O)O/N=C\C(SC)(C)C,,0,0.9092537313432837,0.09074626865671642,1.0,6
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,,1,0.07917785142321807,0.6430443707990041,0.7222222222222222,18
OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,,1,0.26046952157257175,0.7395304784274284,1.0,7
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],,1,0.05194980689021741,0.9480501931097827,1.0,55
[O-][N+](=O)c1cccc(c1N)N,,1,0.2406104847157191,0.6482784041731696,0.8888888888888888,15
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,,0,0.4560910528236005,0.07332071188228181,0.5294117647058824,26
ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,,0,0.4088447788655453,0.03559966557889911,0.4444444444444444,9
CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.391304347826087,0.0,0.391304347826087,3
Fc1ccc2c(c1)c1ncccc1cc2,,1,0.05394346310117281,0.5889136797559701,0.6428571428571429,11
O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,,,,,0.45454545454545453,1
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,1.0,0.0,1.0,9
CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,,0,0.39473684210526316,0.0,0.39473684210526316,8
Nc1cccc(c1)[N+](=O)[O-],,1,0.0737916581033111,0.7039861196744667,0.7777777777777778,31
CC[C@@H](NCCN[C@@H](CO)CC)CO,,0,0.8750000000000001,0.0,0.875,3
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,,1,0.1546236059479554,0.18912639405204462,0.34375,3
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.006169133663540794,0.49383086633645923,0.5,55
Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.5022133753680155,0.1341502609956209,0.6363636363636364,11
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,,0,1.0,0.0,1.0,4
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,10
CCN(C#N)N=O,,,,,0.4444444444444444,1
OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,,1,0.0610956915281134,0.9389043084718867,1.0,33
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,,0,0.8888888888888888,0.0,0.8888888888888888,3
Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.10798108130419902,0.8920189186958011,1.0,54
CCN=NC(OO)(C)C,,1,0.0,0.5,0.5,2
Nc1ccc(cc1)Cl.Cl,,1,0.23420865862313697,0.6229341985197201,0.8571428571428571,7
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.0,0.5294117647058824,0.5294117647058824,2
ICC[C@@H]1OC[C@H](O1)CO,,1,0.15602710302365388,0.2725443255477747,0.42857142857142855,12
C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,,1,0.13442322925212194,0.3655767707478781,0.5,30
COc1ccc(cc1N)[N+](=O)[O-],,1,0.08530733490745679,0.6839234343233126,0.7692307692307693,8
[O-][N+]1(C)CCC(=CC1)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,2
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.03389001657425264,0.9661099834257474,1.0,93
CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,10
O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,,0,0.3181818181818182,0.0,0.3181818181818182,6
Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.16403692509465848,0.8359630749053415,1.0,33
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,,0,0.610083442570203,0.10991655742979696,0.72,8
BrCCCCCBr,,1,0.35294117647058826,0.3970588235294118,0.75,2
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,13
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.6,0.0,0.6,5
O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2
Clc1cc(N)c(c(c1)S(=O)(=O)O)O,,0,0.2895671410436838,0.15487730340076059,0.4444444444444444,31
CCOC(=O)c1ccccc1N,,0,0.6428571428571429,0.0,0.6428571428571429,6
c1ccc(cc1)Cc1ccccc1OCC1CO1,,1,0.0,0.7692307692307693,0.7692307692307693,4
CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,,1,0.0,0.625,0.625,8
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],,,,,,0
ONc1ccc(cc1)N=Nc1ccccc1,,1,0.0,1.0,1.0,2
Cc1ccccc1Cl,,0,0.31842763794671747,0.1815723620532825,0.5,190
CC[n+]1c2ccccc2nc2c1cccc2,,1,0.12323160183046554,0.4481969695981059,0.5714285714285714,56
BrN1C(=O)CCC1=O,,,,,0.25,1
O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,,0,1.0,0.0,1.0,4
Sc1nc2c(s1)cccc2,,0,0.4237553586647751,0.21260827769886123,0.6363636363636364,12
Cc1cnc2c(n1)cccc2,,1,0.15572531045980842,0.3442746895401916,0.5,62
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,,1,0.15878303353320009,0.5254274927825894,0.6842105263157895,4
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.10182110013731689,0.8981788998626832,1.0,54
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,,0,0.7419354838709677,0.0,0.7419354838709677,2
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],,0,0.9333333333333333,0.0,0.9333333333333333,2
BrCc1ccc(cc1)CBr,,0,0.485981308411215,0.31401869158878515,0.8,3
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,,0,0.9523809523809523,0.0,0.9523809523809523,3
OC(=O)CP(=O)(O)C,,0,0.36363636363636365,0.0,0.36363636363636365,3
OCCNC(=O)[C@H](O)C,,1,0.4496858694494729,0.5503141305505271,1.0,4
OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.08336327058485414,0.6666367294151458,0.75,10
[O-][N+](=O)c1ccc(c2c1cccc2)C,,1,0.035982190327644555,0.9640178096723554,1.0,29
Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,,1,0.0,0.7222222222222222,0.7222222222222222,4
OCC=C(CCC=C(C)C)C,,0,1.0,0.0,1.0,3
Clc1ccccc1Cl,,0,0.8,0.0,0.8,3
O=Cc1c(Cl)cccc1Cl,,0,0.4749473391379908,0.19171932752867582,0.6666666666666666,61
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],,0,0.8,0.0,0.8,3
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,,1,0.26852896549040967,0.34016668668350336,0.6086956521739131,4
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,1,0.2097574986826139,0.29024250131738616,0.5,46
BrC(C(=O)O)Br,,,,,,0
Cc1ccc2c(-c3ccccc3C2C)c1,,1,0.1844398493464294,0.6337419688353889,0.8181818181818182,12
c1cc2cccc3c2c(c1)CC3,,1,0.0,0.5454545454545454,0.5454545454545454,4
C=C,,,,,,0
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,,1,0.0,0.782608695652174,0.782608695652174,5
C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,0.8260869565217391,0.0,0.8260869565217391,4
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,,0,0.9716854923609236,0.02831450763907646,1.0,26
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,,1,0.0,0.631578947368421,0.631578947368421,2
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,,0,0.19811847615089956,0.13521485718243378,0.3333333333333333,12
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,,1,0.05626674605537362,0.18511256428945397,0.2413793103448276,4
ONC(=O)c1ccccc1O,,0,0.3033333333333334,0.27999999999999997,0.5833333333333334,2
Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4391695919086541,0.41797326523420303,0.8571428571428571,31
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,,1,0.43856518796529875,0.5614348120347014,1.0,8
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)CC2CCC(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
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,,1,0.0,0.7142857142857143,0.7142857142857143,2
CCCCOO,,0,0.41907576576876826,0.08092423423123173,0.5,65
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,,0,0.5456155679743678,0.3918844320256321,0.9375,35
OC(=O)C(Cl)(Cl)Cl.[Na+],,0,0.7999999999999999,0.0,0.8,9
NC(C(=O)OC(C)(C)C)CN=N#N,,1,0.0,0.5714285714285714,0.5714285714285714,7
[C-]#[O+],,,,,,0
Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,,1,0.45550953737899685,0.5074534255839661,0.9629629629629629,114
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.11811930782521113,0.6546079649020616,0.7727272727272727,7
Cc1nccnc1C,,0,0.42857142857142855,0.0,0.42857142857142855,6
[O-][N+](=O)c1ccc2c(c1C)cccc2,,1,0.08983957219251336,0.5101604278074865,0.6,13
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,,0,0.7923008057296328,0.20769919427036704,1.0,4
OCC1OC(CC1O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
C1C2SCC=CN2C1=O,,,,,,0
O/N=C/1\C=C/C(=N/O)/C=C1,,,,,,0
O=CCCN(C(=O)OCC)N=O,,1,0.0,0.5714285714285714,0.5714285714285714,2
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4
O=NN1CCC[C@@H](C1)O,,1,0.0,0.7,0.7,4
O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,,,,,0.3076923076923077,1
CC(Nc1snc2c1cccc2)C,,0,0.7142857142857143,0.0,0.7142857142857143,4
CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,,1,0.06810501070155107,0.7848361657690371,0.8529411764705882,22
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,,0,0.8076923076923077,0.0,0.8076923076923077,5
O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,4
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,,0,0.5714285714285714,0.0,0.5714285714285714,11
C([C@@H]1OC1)C[C@@H]1OC1,,0,0.7407407407407407,0.25925925925925924,1.0,11
CC(Cc1ccc(cc1)C(=O)C)C,,0,0.24719987330668736,0.10994298383616978,0.35714285714285715,38
Fc1cnc2c(c1)ccc1c2cc(F)cn1,,0,0.4852483153066425,0.36090553084720367,0.8461538461538461,5
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.4054090490704111,0.07607243241107041,0.48148148148148145,20
CCc1c2ccccc2cc2c1c1ccccc1cc2,,0,0.4884894172223833,0.41151058277761665,0.9,6
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],,1,0.0,0.625,0.625,3
[O-][N+](=O)[CH-]CCCC,,0,0.6033526763678351,0.06331399029883156,0.6666666666666666,38
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,,1,0.0,1.0,1.0,5
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,,1,0.0,0.9444444444444445,0.9444444444444444,7
OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],,0,0.5483870967741935,0.0,0.5483870967741935,2
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,,1,0.16652950698707591,0.29500895455138565,0.46153846153846156,47
CC(OC1OC(=O)C(=C1Cl)Cl)C,,1,0.0,0.5384615384615384,0.5384615384615384,2
CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,,0,0.45454545454545453,0.0,0.45454545454545453,6
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,,0,0.737022087862974,0.11297791213702599,0.85,12
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,,,,,0.2777777777777778,1
OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,,0,0.40709839961236244,0.03040160038763754,0.4375,36
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,,1,0.0,0.6666666666666666,0.6666666666666666,3
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.7826086956521738,0.0,0.782608695652174,9
CCCCCCCCCCCC(=O)NCCO,,0,0.6666666666666666,0.0,0.6666666666666666,3
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,,1,0.4696681072107196,0.5303318927892804,1.0,12
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,,1,0.1197173917043745,0.30133523987457284,0.42105263157894735,104
Nc1cccc(c1)c1ccccc1,,1,0.1630489708375911,0.8369510291624089,1.0,23
c1ccc2c(c1)Oc1c(O2)cccc1,,0,0.3552241179784811,0.24477588202151893,0.6,44
NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,,0,0.4090909090909091,0.0,0.4090909090909091,4
C=CCOC(=O)CC(C)C,,0,0.3098137421411486,0.144731712404306,0.45454545454545453,11
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,,0,0.6619718309859155,0.33802816901408456,1.0,4
CCN(C(=S)SSC(=S)N(CC)CC)CC,,0,0.19849223546406647,0.17650776453593356,0.375,5
O=C(c1ccccc1N)OCCc1ccccc1,,0,0.5625,0.0,0.5625,3
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,,1,0.02361548232017453,0.8513845176798254,0.875,44
C1CCCCC[C@H]2[C@H](CCCC1)O2,,0,0.8181818181818182,0.18181818181818182,1.0,6
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,,0,0.7272727272727273,0.0,0.7272727272727273,4
OCCn1c(C)ncc1[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,,0,0.2857142857142857,0.0,0.2857142857142857,2
OC(=O)/C=C/c1c[nH]cn1,,0,0.25,0.0,0.25,2
[O-][N+](=O)c1cc(N)c(c(c1)N)C,,1,0.0,0.9,0.9,13
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,,0,0.631578947368421,0.0,0.631578947368421,2
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,,0,0.5625,0.0,0.5625,2
OC1CC=Cc2c1nccc2,,0,0.360229247550379,0.17310408578295433,0.5333333333333333,4
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,,0,1.0,0.0,1.0,5
CCCCSCC[C@@H](C(=O)O)N,,0,1.0,0.0,1.0,2
O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,,1,0.12877081171772936,0.22837204542512776,0.35714285714285715,10
CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,,1,0.16751769869247354,0.3324823013075265,0.5,11
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,,1,0.3756564720420142,0.5132324168468747,0.8888888888888888,9
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,3
CCNc1cc2oc(=O)cc(c2cc1C)C,,0,0.41071165575934276,0.1682357126617099,0.5789473684210527,16
NC(=O)N(c1ccccc1)c1ccccc1,,0,0.44403626892077847,0.19232736744285792,0.6363636363636364,18
ClC/C=C/Cl,,1,0.0,1.0,1.0,6
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.8571428571428571,0.8571428571428571,3
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,,1,0.11920529801324502,0.600794701986755,0.72,3