path: root/data/combined-cv.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.002387671183307973,0.4375
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.03806504214723742,0.7272727272727273
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.044090771816319076,0.18181818181818182
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.037229670092100806,0.6521739130434783
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.004010065596865467,0.5454545454545454
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.001107636536884408,0.5
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.002061537057415606,0.5
CCSCCSP(=S)(OCC)OCC,0.00036443,0.0045393269903714764,0.5
CNC(=O)ON=CC(SC)(C)C,0.00052559,0.058837247552187444,0.35294117647058826
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05432467306381369,0.4230769230769231
CCSCSP(=S)(OCC)OCC,0.00061449,0.0033397489227135033,0.5454545454545454
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.0415534190320412,0.17391304347826086
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.0003704141467113901,0.4375
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.5799160071304471,0.16666666666666666
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.004760493760561179,0.46153846153846156
CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0013512631119732106,0.375
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.011744057540543631,0.6428571428571429
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.10771356141815085,0.4
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.008598461399213199,0.2222222222222222
COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001174623533543087,0.3125
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,0.007054323504366715,0.7818181818181819
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,6.240058509303287e-05,0.625
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0038585508271398753,0.3
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05033510609279159,0.5652173913043478
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.18419594508462586,0.18518518518518517
CCSCCSP(=O)(OC)OC,0.0015199,0.0006881676103681019,0.5
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.009344152008287343,0.25
COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0389551912110335,0.4117647058823529
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.0389551912110335,0.4117647058823529
OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.001735715,0.0052556798450402575,0.6666666666666666
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.019031415342926475,0.16666666666666666
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00020147518780410848,0.25
CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0018784603475727084,0.5
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.00194425,0.00328366904754266,0.7818181818181819
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.041294408404920935,0.7
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.008469783810754087,0.4117647058823529
COP(=O)(SC)N,0.0020549,0.07267302761993463,0.13333333333333333
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.026979255422540108,0.6875
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008124789971744695,0.45
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,0.00368614048659253,0.20238095238095238
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.011091431540013933,0.56
S=C1NCCN1,0.0024472,0.08174796252599273,0.5
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.018004455580709268,0.6521739130434783
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.021604427320382473,0.42857142857142855
C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.19526026520942552,0.2222222222222222
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.04118632979409073,0.2608695652173913
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.008074684367671859,0.34782608695652173
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.11630958446837812,0.5625
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.181701157295069,0.16666666666666666
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.060230460463752904,0.6521739130434783
CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.0789063518664207,0.15384615384615385
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.019637365584442474,0.3333333333333333
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.05294316778589058,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.06607547835269201,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.09183472702855526,0.23529411764705882
Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.27185317319515523,0.1875
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.053435210957522385,0.5185185185185185
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.015501877833941077,0.25
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.04459040451562867,0.65625
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.004893159818397271,0.5454545454545454
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.006118512671781111,0.391304347826087
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.040912231886444037,0.7
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.040882885937719944,0.6153846153846154
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.09684939846922258,0.5882352941176471
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.00860126423017877,0.6875
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.12174528763091433,0.5909090909090909
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.019671612356886217,0.35
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.01161096345621582,0.6428571428571429
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.059178319133560156,0.4166666666666667
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.07352889469821947,0.5714285714285714
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.06931602375986566,0.2
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.05400383479836238,0.7272727272727273
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.02183407608640509,0.5625
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.15203639951418757,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.1259366799298983,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.06273401881903051,0.7647058823529411
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.018647702399605684,0.25
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.04182859278304638,0.5625
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.05376847646263247,0.7391304347826086
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.04353688114760683,0.7647058823529411
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.007735482971000493,0.7272727272727273
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.011238266231223978,0.30434782608695654
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.0612015458451966,0.3
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.05829755270422516,0.28
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07979769003811252,0.625
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.045008849186345214,0.5
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.14075242906006835,0.4074074074074074
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.0637893211408319,0.44
CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.10294469177718764,0.42857142857142855
CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.0514139683899487,0.7857142857142857
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.03948122955129882,0.41935483870967744
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.0810819364697864,0.47619047619047616
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.01738277677599439,0.3235294117647059
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.0778640745530814,0.5454545454545454
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.012690525889265763,0.25
CCCSP(=O)(SCCC)OCC,0.010069,0.0024443935181155557,0.46153846153846156
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.0637570664808276,0.5454545454545454
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.1859458636933644,0.4
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.04303493639260044,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.07361762240710984,0.56
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0003926753140242446,0.4
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.060049358079200595,0.35714285714285715
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.1026953824737063,0.4074074074074074
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.04705241825628933,0.21212121212121213
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012735,0.004532815045759211,0.44642857142857145
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.002556542836404612,0.4642857142857143
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,0.354264585875147,0.25
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.047587776145376404,0.7083333333333334
CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.004120009240704264,0.14285714285714285
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.05302771769054266,0.22727272727272727
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.061191696080578985,0.4444444444444444
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,2.209826964163463,0.17391304347826086
CCN(C(=O)SCC)C1CCCCC1,0.01393,0.05635527402003195,0.42857142857142855
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.11617647948113888,0.5
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.04151432282975013,1
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.01425,0.0895734445319006,0.2
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.06615743296987836,0.6842105263157895
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.07032120267651988,0.19230769230769232
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06131549254879191,0.52
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.04986963717324331,0.5714285714285714
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.051870479532762394,0.4
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.06778318699910536,0.23076923076923078
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.04889072968274209,0.44
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.06955424762704131,0.15151515151515152
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.12253142366009144,0.5925925925925926
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.0498566148723968,0.5625
CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.11547581262044056,0.2
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.08925645517812728,0.7058823529411765
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.00967740922944127,0.30434782608695654
N#Cc1c(Cl)cccc1Cl,0.0165685,0.0661360841311593,0.4
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.058580671370471814,0.4
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.011754331984336112,0.6875
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.05909129755135748,0.52
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.11817124906586006,0.5833333333333334
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.06256013590008253,0.25
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.18207202585595558,0.4583333333333333
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.07215960425737064,0.2
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.029859181449832933,0.6521739130434783
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.04750611926766313,0.21212121212121213
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.020603903342991257,0.25
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.06935994207608293,0.2
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.02859667343424836,0.35
ClC=C,0.020801,0.045958000000000006,0.14285714285714285
Clc1cccc(c1)c1ccccc1,0.021203,0.08163878751895702,0.5714285714285714
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.04989791489528826,0.35294117647058826
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.14028642013347056,0.23076923076923078
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.007113159965524746,0.3684210526315789
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.06427116619035218,0.1935483870967742
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.9379250053916116,0.21739130434782608
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.4151902365877499,0.2608695652173913
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.09263438664526209,0.4583333333333333
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.03637411132932706,0.64
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.06909760092644601,0.7857142857142857
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.08951784174428348,0.3333333333333333
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.07081052285775363,0.5454545454545454
CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.036933079152838943,0.7272727272727273
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.0535416145226081,0.5625
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.05962584742535818,0.5833333333333334
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.08098294608077719,0.75
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.03480977385954742,0.7142857142857143
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.06892071756169256,0.6
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.04456963832136059,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.05061406601856746,0.5
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.31192318896493887,0.18181818181818182
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,0.6228879049171717,0.38095238095238093
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.039270333613329475,0.35294117647058826
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.05860547723557524,0.4642857142857143
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.05917510662809503,0.7083333333333334
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.07736716976172255,0.5
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.03860911367599241,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.12770736617039158,0.3
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.03463354687834576,0.64
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04881334870684869,0.8333333333333334
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.04965523784963644,0.5
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.04965523784963644,0.5
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.04382150969513227,1
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877,0.0022907000000000005,0.20238095238095238
N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.025496792623787946,0.15384615384615385
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.11826561259855722,0.2857142857142857
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.021304348699283174,0.36666666666666664
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.05858580640841339,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.6288920824638315,0.25925925925925924
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.03820585850287864,0.6
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.3052936955488376,0.75
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.08647208891589746,0.16
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.07356030387966817,0.46875
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.045802700696995706,0.6428571428571429
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.4146987642060422,0.5555555555555556
CN1CN(C)CSC1=S,0.03266,0.042167946307218554,0.16666666666666666
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,0.03148341934573847,0.44642857142857145
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.09312642348895561,0.19230769230769232
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.03212692984238907,0.7142857142857143
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.055123168049769154,0.4
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.07296119172821808,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.06991805766205146,0.6363636363636364
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.09124651379709221,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.01272097418038631,0.34782608695652173
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.046602305356792814,0.2222222222222222
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.04629020485773635,0.18181818181818182
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.06732647388119649,0.36363636363636365
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0028137916102301762,0.25925925925925924
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.06183343224894698,0.3225806451612903
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.07661292782166658,0.20588235294117646
CC(Cc1ccccc1)N,0.036981,0.13510151788164082,0.3333333333333333
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.055961825541853985,0.43478260869565216
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.09904192769025684,0.631578947368421
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.08531377755682364,0.4
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.004905401922503046,0.13636363636363635
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.0926997393843309,0.30303030303030304
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.061493335806026304,0.6818181818181818
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.1388615359205219,0.15384615384615385
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.038675,0.3298135504478184,0.42857142857142855
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.03303137710863833,0.17647058823529413
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.06822307696276089,0.6153846153846154
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.008841999940893335,0.3333333333333333
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.0676288735790744,0.5
CNC(=S)S,0.040113,0.049344058354500224,0.375
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.030731960148590812,0.21212121212121213
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.045614294017447106,0.1111111111111111
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.07033082057088133,0.3225806451612903
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.06284057766613174,0.5652173913043478
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.013545964528205865,0.6875
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.07206057111913136,0.5161290322580645
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.044449365377992225,0.5882352941176471
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.05022968393451686,0.5555555555555556
CCSC(=O)N1CCCCCC1,0.044874,0.05700668771178096,0.6363636363636364
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.0820738668910213,0.23076923076923078
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.06045838370872871,0.4166666666666667
S=C1NCCCN1,0.045617,0.007160988639991845,0.5
ClCC=CCl,0.045958,0.07420608230927381,0.14285714285714285
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.0823346771862111,0.2608695652173913
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.04556714895015321,0.23076923076923078
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.08318077368496385,0.375
Cc1cccc(c1O)C,0.049114,0.17525114480825496,0.3333333333333333
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.06019036678046695,0.23529411764705882
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.13360846306253824,0.7647058823529411
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.14185851800793922,0.21875
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.0539418859421651,0.11764705882352941
CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.04308306465904542,0.5714285714285714
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.09254613470152986,0.3684210526315789
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.025108819499171757,0.15384615384615385
O=N(=O)c1ccc(c(c1)N)C,0.052579,0.162943333428542,0.7272727272727273
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.08973508592034664,0.46153846153846156
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.054825675194899164,0.44
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.08345601299323968,0.20588235294117646
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.04340479513324127,0.42857142857142855
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.04403510497602163,0.23076923076923078
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.23769835446615184,0.631578947368421
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.11121276865732484,0.25
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.12551867159377741,0.18518518518518517
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.0531743442920186,0.4642857142857143
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.0489524342896405,0.5666666666666667
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.2260440363426295,0.7586206896551724
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.09254613470152986,0.3684210526315789
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.06318696047502728,0.6
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.06288654693900977,0.5625
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.23041704405596414,0.2222222222222222
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.08021071770301644,0.2916666666666667
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.16485913653781262,0.13793103448275862
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.05846046928803615,0.5925925925925926
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.04775930776681841,0.7083333333333334
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.0591596158276974,0.631578947368421
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.060034002690941606,0.6363636363636364
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.09085732628244855,0.6
C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,0.06931057826878215,0.5666666666666667
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.06864074717094754,0.36363636363636365
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.2735305652775598,0.75
CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.025551832230948843,0.5333333333333333
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.08597971127288638,0.625
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.05870926271066977,0.6296296296296297
Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,0.029112999999999997,0.10416666666666667
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.20325370883133148,0.6071428571428571
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.2956895046951184,0.75
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.3023505812463847,0.6
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.04661726162575783,0.4090909090909091
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04613010828321381,0.5161290322580645
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.07661492984319272,0.4166666666666667
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06935914267791148,0.5454545454545454
CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.013700999999999996,0.11538461538461539
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.0900420557940563,0.5
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07788134083425131,0.2916666666666667
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.08381825175318894,0.21739130434782608
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.10843537791794985,0.2857142857142857
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.23509437242834025,0.5
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.1913219005442462,0.2571428571428571
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.04491092664112045,0.3684210526315789
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.0790389165063776,0.5
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.3330752569146829,0.5862068965517241
Nc1ccc(cc1)Cl,0.072508,0.0884676411473453,0.5
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.14838417041743052,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.07394035131725145,0.4375
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.12577561156579634,0.23076923076923078
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.12592550682236234,0.6363636363636364
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.10540785888930986,0.5357142857142857
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04527396487411407,0.7272727272727273
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.06355768917750798,0.47619047619047616
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.32180359659292246,0.5
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.05580217726698374,0.6521739130434783
NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.1543871945403938,0.5454545454545454
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.24565187340611297,0.15789473684210525
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.046094821429725596,0.44
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.023621295181898327,0.5714285714285714
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.0827975,0.1344047659293007,0.1956521739130435
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.1601686403161973,0.3
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.1119229932381617,0.7058823529411765
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.052131292319331744,0.391304347826087
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.052591491803877295,0.391304347826087
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.027337129233803593,0.46153846153846156
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.08922959642962501,0.22727272727272727
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.08285186030117536,0.24
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.4051072161936885,0.2
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.17734730878080807,0.22580645161290322
CCCN(C(=O)SCC)CCC,0.0897945,0.029155550203426542,0.6363636363636364
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.08196022384487334,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.07323218049172132,0.375
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.05950899550299399,0.6363636363636364
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.03342255274783099,0.7142857142857143
CNC(=O)ON=C(SC)C,0.092474,0.03627903942015615,1
NC(=O)c1c(Cl)cccc1Cl,0.092619,0.07429842135969698,0.3333333333333333
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.0717871006803165,0.25
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.05145909912759,0.1875
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.052393463211196555,0.6521739130434783
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.05445069844272452,0.6428571428571429
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.07877536297792223,0.4166666666666667
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.8061120810128093,0.35294117647058826
OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,0.4018569596264963,0.12658227848101267
COP(=O)(NC(=O)C)SC,0.1023645,0.004449665120030373,0.13333333333333333
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.14917692163495164,0.2564102564102564
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.04277728435702736,0.5
[O-][N+](=O)c1cnc(n1C)C,0.10629,0.22470155328345745,0.5714285714285714
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.054582147123595444,0.696969696969697
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.04562289330936314,0.696969696969697
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.21117889214691854,0.44
S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.030062807539744975,0.4
ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.10594759198120728,0.3333333333333333
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.007690615623504543,0.5652173913043478
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,1.3278,0.1
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.07643881763953071,0.3
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.1885308880133146,0.4074074074074074
Oc1ccc(c(c1)C)C,0.1146,0.08615633235415401,0.4
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.06484082807252133,0.5652173913043478
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.06398863238969651,0.5
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.04532864560299753,0.13333333333333333
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.22017978095113835,0.4375
CNC(=O)O/N=C(\SC)/C,0.11837,0.035015862910899954,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.07631672666651501,0.4230769230769231
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2934794971656219,0.29411764705882354
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.07682417363343805,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.08331952823668055,0.2962962962962963
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.21015742953375785,0.21739130434782608
c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.08607324761109336,0.3684210526315789
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.13530421272337434,0.21428571428571427
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.059728256515513625,0.7083333333333334
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.5952826301640077,0.23076923076923078
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.0702991594661824,0.36
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.06438685249914021,0.7894736842105263
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1
O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.09157300819205728,0.25
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.22726911734324265,0.5416666666666666
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.20909465292458965,0.5862068965517241
OCC(CCl)O,0.14067559999999998,12.07955091674248,0.42857142857142855
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.18157753353408063,0.65
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.2070136657495836,0.7142857142857143
ClC(=C)Cl,0.14441,0.010111649638502713,0.1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.14809991002993037,0.5454545454545454
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.1452320437771156,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7427246895401021,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.06769543962175943,0.3684210526315789
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.26001867644739474,0.2962962962962963
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.04012990032662593,0.8333333333333334
Cc1cccc2c1n1cnnc1s2,0.150605,0.27135034845573547,0.1875
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.5249833796777288,0.2
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.06876000336884419,0.21428571428571427
CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769198,1
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.06769076560863994,0.7894736842105263
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.062443920456273,0.30434782608695654
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.28374387599539386,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.016079686318961846,0.3125
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.369844853904756,0.35714285714285715
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.16954854024197655,0.75
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.16575007007832213,0.4782608695652174
CC(OC(=O)Nc1ccccc1)C,0.16182,0.1481282065671347,0.6923076923076923
c1ccc(cc1)Nc1ccccc1,0.16546,0.2931286711591166,0.3
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.054340743126495776,0.15384615384615385
Cc1ccc(c2c1cccc2)C,0.17283,0.1586697292020466,0.36363636363636365
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02419315636625792,0.2857142857142857
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.4788745913426393,0.32142857142857145
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821024,0.4
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.10331819623482492,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,0.5567834271453536,0.75
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.048678471744996864,0.6818181818181818
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.030205846355940653,0.14634146341463414
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.14002289800995213,0.3076923076923077
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.7623171628579475,0.2
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.06196708707591064,0.6521739130434783
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.12606564844337206,0.7272727272727273
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.16259076045977708,0.42857142857142855
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.2625024201149782,0.17857142857142858
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.1752,0.4
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.50364,0.16666666666666666
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.19771600016537108,0.6071428571428571
Nc1ccc(c(c1)N)O,0.20138,0.41430044142398537,0.5555555555555556
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.06746130174327782,0.5925925925925926
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.3487542061363125,0.4666666666666667
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.2783361191484123,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.011693395865850201,0.5
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.05426436361292505,0.52
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.16763546595523135,0.5263157894736842
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.1485230846962673,0.7
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.5197809567581881,0.5
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.037925979973121346,0.7272727272727273
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.055248307890487,0.14285714285714285
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.1951077725825213,0.65
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.5705154879887342,0.25
Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.13906075207887333,0.15789473684210525
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.17614403406563273,0.2857142857142857
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.08631981578969798,0.5625
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.12211633114663793,0.48148148148148145
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.2797405760538133,0.14814814814814814
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.0576202443883779,0.5
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.07774022080728234,0.15151515151515152
CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25
[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.03725222217534798,0.5833333333333334
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.07337996494676403,0.21739130434782608
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.07867394174631412,0.2647058823529412
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.17259188816089227,0.48148148148148145
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.08876842330777303,0.15
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.05920060106514291,0.25925925925925924
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.05564923856908428,0.21428571428571427
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.10352977724006948,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.27731799202704754,0.3157894736842105
OC(=O)C(Cl)(Cl)C,0.273385,0.42676906198092396,0.125
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.3087824652719382,0.5555555555555556
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.05626347964031437,0.6153846153846154
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.35664729683142543,0.2857142857142857
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.013598923800986458,0.21052631578947367
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.1334324604103749,0.4375
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.34023948973648954,0.5333333333333333
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.03871535201453516,0.375
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.3375669932193829,0.5161290322580645
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.06593391831031618,0.46875
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,5.298065095893427,0.2
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.056877037072944406,0.5714285714285714
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06989435544082705,0.4444444444444444
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.3144559960842979,0.5483870967741935
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25
OC(=O)CCl,0.31747,0.20393593385270567,0.125
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.11145687673563447,0.42857142857142855
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,9.077526329766778,0.6216216216216216
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.047552068092081526,0.9523809523809523
N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.16916314960936818,0.21428571428571427
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.11376639852276314,0.4166666666666667
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.25085371049037464,0.6153846153846154
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.09365066185643804,0.25
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.08271655728361697,0.17073170731707318
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.056879300450998295,0.26666666666666666
NCCNc1cccc2c1cccc2,0.42415,0.2582826759686386,0.38461538461538464
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05554822157439753,0.52
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.0679057481245774,0.2608695652173913
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.26625712843873134,0.45454545454545453
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.05695997293106766,0.4482758620689655
CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.03285377835240777,0.5
CSC(=O)c1cccc2c1snn2,0.46082,0.32176292033317155,0.16
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16213339375660688,0.7
Cc1cc(N)c(cc1C)C,0.46595,0.07038521771454893,0.3076923076923077
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.06329325064427829,0.9523809523809523
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.07135015848296748,0.3333333333333333
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.1194027066083784,0.2222222222222222
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.23789892786977077,0.7586206896551724
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.03284740773167906,0.2962962962962963
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.15239061915460012,0.2
OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.057969842638989,0.6
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.20152912088644687,0.32
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.25154784925258256,0.25
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.0890237882831129,0.1111111111111111
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.09704791682646514,0.45454545454545453
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.31935448876489736,0.5625
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,0.5431557268244946,0.4444444444444444
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.049609282280962855,0.25
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.28615321598312393,0.22727272727272727
COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.11023697762293348,0.3333333333333333
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.0542300888020834,0.27586206896551724
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.1408555901822733,0.5238095238095238
O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.52958,0.01670307873586382,0.21621621621621623
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.11705217608251371,0.23076923076923078
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.06679286581244745,0.42105263157894735
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.07162039065791759,0.42857142857142855
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.12093242075790894,0.16666666666666666
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.625976039798872,0.35714285714285715
Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.21776152112870786,0.38461538461538464
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.08574643391101126,0.8125
NC1CCCCC1,0.5974349999999999,0.051255172201562484,0.2222222222222222
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4794281459784468,0.47058823529411764
COc1cc(Cl)c(cc1Cl)OC,0.60371,0.09619759054097625,0.3333333333333333
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.14485267990014647,0.5238095238095238
OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5962501940929313,0.14285714285714285
O=Cc1ccco1,0.62445,0.12487,0.1111111111111111
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.1466246479227971,0.391304347826087
CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.061775697100990054,0.75
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.08828012813400536,0.44
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.056513666160259345,0.3333333333333333
COC(=O)c1ccc(cc1)C(=O)OC,0.64372,0.7362718228224688,0.6666666666666666
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.05693911785550717,0.25
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.4969833648445427,0.34285714285714286
CCCOC(=O)NCCCN(C)C.Cl,0.66747,0.6162099299995031,0.9230769230769231
CCCCOCC(OCC(O)C)C,0.67269,0.6546598196678094,0.23809523809523808
CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07721609605484941,0.4
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.3350576626420451,0.68
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.06406782585715524,0.34615384615384615
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.38890421993766827,0.24324324324324326
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.05404860071927852,0.8125
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.7416622030887469,0.4444444444444444
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.2779642199308745,0.68
Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.11950727758454127,0.5
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3008024931254467,0.2
ClCC[N+](C)(C)C.[Cl-],0.79079,1.458544359028155,0.8333333333333334
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.20843560140339723,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.1803632634290764,0.5333333333333333
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.5309222336512506,0.5714285714285714
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,1.0112195344305555,0.5416666666666666
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.4641711652487692,0.1875
CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.10812624474402095,0.2631578947368421
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.09870082093316089,0.7647058823529411
OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.14579424313477177,0.5714285714285714
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.10544474973641665,0.30303030303030304
COP(=O)OC,0.90869,0.008137668269944857,0.1111111111111111
OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.25976196350665154,0.21052631578947367
O=N(=O)c1cccc2c1cccc2,0.95283,0.20527859207408944,0.38461538461538464
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.26900331591369486,0.20833333333333334
ClCCP(=O)(O)O,0.9723550000000001,3.5513890262080436,0.16666666666666666
Oc1cccc2c1nccc2,0.98513,0.31343727273419075,0.2727272727272727
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.038893530275776,0.35294117647058826
Oc1noc(c1)C,0.99911,4.460800000000001,0.1
CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,0.2315594745715807,0.15
ClCC[N+](C)(C)C,1.0602,0.9759789884429119,1
Clc1ccccc1,1.0661,0.06916954602464782,0.75
O=C1CCCCCN1,1.1047,0.1806411744721815,0.18181818181818182
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.11412559399429446,0.75
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.17840217142984752,0.6153846153846154
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.030990971406782784,0.15384615384615385
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.047863493535781454,0.5833333333333334
Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.07172492627837253,0.4444444444444444
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.31311646613019567,0.4666666666666667
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,0.2517068862369406,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.5684955664271456,0.47058823529411764
OC(=O)Cc1cccc2c1cccc2,1.2057,0.20477330908404087,0.36363636363636365
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,1.6783128233667737,0.35714285714285715
CC1=CC(=O)CC(C1)(C)C,1.2952,0.0971500083942691,0.12
C[N]1(C)CCCCC1,1.3134,1.0897031329130318,0.8333333333333334
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,0.5240194846853998,0.21052631578947367
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.3205578024846803,0.32142857142857145
Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.20197867868433378,0.36363636363636365
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.19811021868362502,0.24324324324324326
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,2.906051816283554,0.3333333333333333
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.1289811308212374,0.23333333333333334
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,0.3102997610189043,0.7142857142857143
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.14979401451927227,0.3333333333333333
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05827241061306684,0.4444444444444444
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.5160484121996156,0.15789473684210525
c1ccc(cc1)c1ccccc1,1.6212,0.21761547942587486,0.42857142857142855
NCC(c1ccc(cc1)O)O,1.6321,0.5409781645517784,0.3333333333333333
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.06683134478950167,0.1875
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.07509561338836378,0.5263157894736842
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.361126981442669,0.35294117647058826
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.2196665105159938,1
COc1ccc(c(c1)OC)N,1.8018,0.29073178713586934,0.6
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.5737637626163807,0.35294117647058826
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.4792308382693553,0.5416666666666666
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.11355586792202625,0.3157894736842105
Clc1ccc(cc1)Cl,2.0408,0.06262005745743425,0.75
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,0.49912533520776603,0.7142857142857143
c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.3373243119803624,0.38461538461538464
ClCC[N](C)(C)C,2.2428,0.6866671841996493,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.17293317459230012,0.2571428571428571
CC=Cc1ccc(cc1)OC,2.3212,0.6531511936407887,0.3333333333333333
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.06622030860496195,0.6923076923076923
COC(=O)c1ccccc1O,2.3661,0.4837368459445745,0.5833333333333334
CCOC(=O)C=C,2.4771,0.10701179866683869,0.15384615384615385
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.07307059300363213,0.34285714285714286
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.23249743731562098,0.4375
C=Cc1ccccc1,2.7365,0.38354307944226435,0.2222222222222222
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.2303255687521851,0.5161290322580645
CC(=C)C(=O)O,2.8807,9.313199999999998,0.14285714285714285
Oc1ccccc1c1ccccc1,3.1197,0.13893468516923915,0.42857142857142855
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,0.13072607600010952,0.5882352941176471
C[N+]1(C)CCCCC1.[Cl-],3.1805,0.38696473910530865,0.8333333333333334
CCc1ccccc1,3.29205,0.13607061695420924,0.3333333333333333
CC(c1ccccc1)C,3.2988999999999997,0.12106670069139432,0.25
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,0.08925713618320086,0.5882352941176471
CCCOC(=O)NCCCN(C)C,3.6119,0.6013063364864559,0.9230769230769231
CCOP(=O)O,3.6347,0.004190305578173363,0.18181818181818182
Oc1ccccc1,3.6552,0.3336539164587935,0.42857142857142855
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.0032963684888995624,0.18181818181818182
CC1CCC(C(C1)O)C(C)C,3.7948,2.283609265097953,0.21052631578947367
COc1ccc(cc1)N,3.8489,0.215109734550188,0.6
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,0.29678862905415737,0.4444444444444444
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,0.9547911462769685,0.5714285714285714
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,0.7350508838964922,0.17391304347826086
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.25561665687068785,0.22857142857142856
Oc1ccc(nn1)O,4.4608,0.99911,0.1
S=c1sc2c([nH]1)cccc2,4.4843,0.09705950898822698,0.15
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.5363483915717571,0.5714285714285714
CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13017,0.12
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.26441922329982803,0.5555555555555556
OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666
CCOc1ccc(cc1N)NC(=O)C,6.101,0.19812318840980708,0.3
Nc1ccc(cc1)O,6.2863,0.5671825160739453,0.5555555555555556
NC(=S)NNC(=S)N,6.3038,0.009908386451661146,0.14285714285714285
NC(=O)c1cnccn1,6.4088,0.07129529963676497,0.10526315789473684
OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,0.35101047887427045,0.5833333333333334
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.1547408403789841,0.16666666666666666
ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.21162029854797587,0.3
O=C1OC(=O)c2c1cccc2,8.0005,0.44857150383371225,0.4
CCCOC(=O)c1ccc(cc1)O,8.3241,0.8190167516728168,0.5714285714285714
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.26571277447074904,0.6153846153846154
O=C1CCCCC1,9.2722,0.6964108675677542,0.18181818181818182
OC(=O)C=CC(=O)O,9.3132,2.880700000000001,0.14285714285714285
COC(=O)c1ccc(cc1)O,9.8589,0.5445964595249081,0.6666666666666666
COC(=O)c1ccccc1C(=O)OC,10.3,0.4137775820588338,0.625
OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.508,0.33751,0.6216216216216216
OCC(C1OC(=O)C(=C1O)O)O,13.07315,0.8547324122721407,0.23076923076923078
OCCO,14.822,1.0671047873220199,0.2
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,0.4341973519193462,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.014887180676877398,0.15384615384615385
O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2316225122795419,0.23076923076923078
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.3964148587369233,1
CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.31768146687053195,0.6153846153846154
OC(=O)c1ccccc1N,20.06,0.4100698203820209,0.5833333333333334
OCC(CO)O,74.739,1.6124273227552521,0.42857142857142855