path: root/paper/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-05,0.0001587477178668401,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.04039140999987793,1
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.08977793614314428,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.04000084704078676,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.009910722310745159,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0005224234415371455,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0005384644065654204,1
CCSCCSP(=S)(OCC)OCC,0.00036443,0.006233858540698859,1
CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05805779146225434,1
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05832930214305769,1
CCSCSP(=S)(OCC)OCC,0.00061449,0.007716928799813758,1
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3799815501764376,1
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00016700665525466173,1
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.02752109983722906,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00247290260720047,1
CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0007733528564531065,1
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.01619438260186883,1
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.05426226245421785,1
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.004053552091012384,1
COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001410024949111601,1
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,0.0011546,3.1331064141875815e-07,1
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0065856632954417816,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05381719211850363,1
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.08654260376109986,1
CCSCCSP(=O)(OC)OC,0.0015199,0.00042053954639224394,1
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.006213745906115917,1
COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.039588418686221594,1
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.039588418686221594,1
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,0.001735715,0.006557666639506565,1
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.003633484528628705,1
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00025303845144781573,1
CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0007903705297926457,1
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,0.00194425,0.010184505133162363,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.013914573195154706,1
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.004431831133245175,1
COP(=O)(SC)N,0.0020549,0.09818424679489751,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.03253132307990967,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008175538247350476,1
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,0.0022907,0.004055763827174695,1
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0601529476116163,1
S=C1NCCN1,0.0024472,0.041755420052028765,1
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.033983464062953286,1
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.009771468645121684,1
C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.1145667765313244,1
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.04888782413443478,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.013430815372021808,1
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.1685437548710639,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.010426251652927062,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.058476389629858634,1
CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.11023459880183308,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.01713898712891646,1
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.039342418370271574,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.033332702218770514,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.08634291125315696,1
Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.019405309307557204,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.0031135814710462704,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.04223007390579923,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.01958853478563087,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.02074326771226632,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0061436461292879024,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.013469860785889567,1
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.011106715359497846,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.11627200128566742,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010953466133400258,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.05972708746699038,1
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.012522305207467386,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.007973629201212893,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.039168011757639176,1
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.054110488568205405,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.02396776740094343,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.060647387381675334,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.02357715869338683,1
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.056625422915013345,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.05207655007555329,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.055882395251825444,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.022975180940396408,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.0663019720403673,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.01884641896854246,1
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.05932285680377183,1
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.020459300852349448,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.008835755274300026,1
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.057782768614625564,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.007079497027700477,1
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.03587722530959524,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.09886214997965274,1
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.11104195297596099,1
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.042646128650143424,1
CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.09024841367916704,1
CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.08588617798925964,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.0962603157906033,1
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.07687923993118359,1
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.015610757099600523,1
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.07493735959045064,1
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.009448092921794311,1
CCCSP(=O)(SCCC)OCC,0.010069,0.004260900279636844,1
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.04156903509825316,1
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.10996903110463466,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.05146541708584219,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.04630334249176602,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0008008953177590316,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.010687386758644977,1
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06973762406858972,1
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.023986315784351057,1
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,0.012735,0.011658347495794745,1
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.029638965621778653,1
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,0.21029553896154637,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.028103848754466716,1
CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.008903325688012274,1
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.051038254424625416,1
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.05995068965337964,1
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,0.7320145988131852,1
CCN(C(=O)SCC)C1CCCCC1,0.01393,0.05807982197692732,1
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.18818077034702926,1
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.05075450958566806,1
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,0.01425,1.6092292822930885e-06,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.053071152817700716,1
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06269166703500567,1
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.057232804175751384,1
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.011563880688131314,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.09015101097920408,1
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.011702634515242808,1
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.04797609349069653,1
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.04927626178013328,1
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.1148703554630647,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.06269020726100052,1
CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.20924981172391247,1
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.05045085882240693,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.029508689835269705,1
N#Cc1c(Cl)cccc1Cl,0.0165685,0.1467612432610941,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.06212007312065845,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.007921489521551783,1
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.03527360646313575,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.12687121343419863,1
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.08136664975240261,1
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.15965180274953425,1
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.2951211624935979,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.055000899424514235,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.026812788273430067,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.001656159626931353,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.09595976950783516,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.017633826196374755,1
Clc1cccc(c1)c1ccccc1,0.021203,0.1952307997341719,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.044320005108853276,1
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.07648523540937148,1
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.02596771497781906,1
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.037937364907949085,1
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.2917276361972355,1
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.08205179914260861,1
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.07083767223719649,1
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.03530322833564776,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.08485505227778266,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.1396592995546595,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.06656568912886103,1
CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.06680853654888269,1
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.09324597159479744,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.057094363601612144,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.09986349929872018,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.032048089979157625,1
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.050900609490661004,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.03573712707425457,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.07432738258464995,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.07524192182239776,1
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,0.16349813290456014,1
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.02625369842011851,1
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.04911042833935936,1
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.04890475857448115,1
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.28364109075316735,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.03197690906824733,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.08749825557539102,1
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.027844681942884746,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.03769140754509122,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.013446726341422528,1
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.018262463971302528,1
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.0591593483457017,1
N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.030002242775328404,1
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.07104031118548645,1
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.03907651342443753,1
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.05795562388552548,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.39715729028890295,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.0568656252124382,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.24803452355860184,1
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.08491715262022653,1
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.06319202255147399,1
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.053887327821259885,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.22321814988128955,1
CN1CN(C)CSC1=S,0.03266,0.10296791773667748,1
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,0.032697,0.04424874526789423,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.13352735988237321,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.020937426005393906,1
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.06995594701836871,1
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.1044783308585049,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.08265980135018883,1
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.12083225062824111,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.00843383097667496,1
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.03971971479581145,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.009464405961822618,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.08499517531741543,1
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0029985650750266346,1
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03044779870877865,1
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.045416854678814865,1
CC(Cc1ccccc1)N,0.036981,0.2366143303890702,1
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.0669952057938123,1
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.09335013190230212,1
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.14120646880913443,1
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.0065449234612327606,1
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.06518934196373316,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06217073836634375,1
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.12353254603398363,1
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05624340674516913,1
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.07959672675507624,1
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.0074167195342921,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.1390351749633275,1
CNC(=S)S,0.040113,0.012603301226851108,1
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.02494614224273825,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.003326700755602881,1
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.056390782574627756,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.0553945113314959,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.008668582119310125,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.07637083453497122,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.08146271198923781,1
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.0529924104747267,1
CCSC(=O)N1CCCCCC1,0.044874,0.11264699965751349,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.05100638215884759,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.04728608865998346,1
S=C1NCCCN1,0.045617,0.0049453770428139095,1
ClCC=CCl,0.045958,0.07420608230927381,0.14285714285714285
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.12014141722123665,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.02656112217812867,1
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.08120296749010558,1
Cc1cccc(c1O)C,0.049114,0.4472613595852286,1
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.07534481750745103,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.04658224412395839,1
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.039852205725868145,1
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,0.051749,0.0745920362103121,1
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.16255663688214958,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.017202612277053043,1
O=N(=O)c1ccc(c(c1)N)C,0.052579,0.4758073788162512,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.06805106487775384,1
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.07260316356271387,1
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.1048976008729996,1
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,1.6069014947598512,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.06366657171791769,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.20471385220733332,1
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.11862297078097421,1
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.5465924329208867,1
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.05624101751233341,1
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.024115468710585623,1
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.13931472607578038,1
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.17256130317125887,1
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.06781830302066309,1
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.1337941575411923,1
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.16957575462724436,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.148847294782138,1
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.033556086093298756,1
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.03911249661650733,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03141362839417312,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.05968533451587767,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.07276258504818145,1
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.39830685111814285,1
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,0.06135,0.000759165168745463,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.05488450245667989,1
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.13702938134234224,1
CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.062457063526377594,1
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.031107703329338248,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.01634496912009627,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.17587080006744168,1
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.5308973476543585,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.2751637922659945,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.06343170123325056,1
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04461483213227976,1
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.11647506371169708,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06733793776044372,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.1435538287660489,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07850397256893467,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.047930899171816206,1
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.13274605265714975,1
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.17296012720839393,1
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.48567391003288884,1
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.09905635264223316,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.07846440698928615,1
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.19690201798844248,1
Nc1ccc(cc1)Cl,0.072508,0.43348980564112133,1
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.08613347304483283,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.16881763136727884,1
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.07395222858744992,1
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.11783928021182982,1
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.09465238464329602,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04638627931266498,1
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.032503811729932296,1
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.10799353742813184,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.12901397981043708,1
NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.23979432790833438,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.17985386146275342,1
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.026521828965182934,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.03301062181712176,1
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,0.0827975,0.024623446371186856,1
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.12530108642060767,1
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.060656320753871805,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.05003972879426677,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06433953880451775,1
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.10442473515016511,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.09268273128141571,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.051514315624678196,1
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.21278555610627822,1
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.014425239936401331,1
CCCN(C(=O)SCC)CCC,0.0897945,0.04047249079257492,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.03054626023036036,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.13501190834363425,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.042847989589206735,1
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.022512770049914043,1
CNC(=O)ON=C(SC)C,0.092474,0.06859074175848569,1
NC(=O)c1c(Cl)cccc1Cl,0.092619,0.18006028747614403,1
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.07298340446872913,1
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.0468894098381789,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.062659885067745,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.09478161066868707,1
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.14663872320325355,1
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.25560578210228313,1
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,0.10172,0.4723035646987252,1
COP(=O)(NC(=O)C)SC,0.1023645,0.0041886551049448596,1
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.2714902121890487,1
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.08225002840909106,1
[O-][N+](=O)c1cnc(n1C)C,0.10629,0.26529579510530465,1
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.019570671204325745,1
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.03153729951710985,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.14491975941897767,1
S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.036107062446541334,1
ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.22983479772450396,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.031307592659066075,1
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.05932722104916321,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.16098865319881747,1
Oc1ccc(c(c1)C)C,0.1146,0.40840078535515173,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05963436792724609,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.06912688325950267,1
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.49390832689034153,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.042963856313317825,1
CNC(=O)O/N=C(\SC)/C,0.11837,0.0639050316359733,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.0401086901729665,1
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.13280923237648323,1
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.03666728302278906,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.037818585028895305,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.050114162314596616,1
c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.2138083580139596,1
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.18778852865708232,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.0493398327538669,1
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.6694078680125608,0.12
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.1252372073944176,1
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.061111056046417936,1
O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.06885132222283381,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.13741658109711177,1
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.20909465292458965,0.5862068965517241
OCC(CCl)O,0.14067559999999998,9.327899099937751,1
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.11103136678515677,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.2662426341169314,1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.0906760916369998,1
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.08034685689941097,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,1.2631512855028566,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.6183644712144319,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.32607456651222305,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.04227073737192929,1
Cc1cccc2c1n1cnnc1s2,0.150605,0.4036176882300112,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.3020993612424568,1
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.0784560704980182,1
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.043848167222188816,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.06351642336679472,1
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.24720388640925903,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.008715214274143547,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.31997054314104584,1
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.31441640430564577,1
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.15010845694235692,1
CC(OC(=O)Nc1ccccc1)C,0.16182,0.12036295077594611,1
c1ccc(cc1)Nc1ccccc1,0.16546,0.4299517285744227,1
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.07699362744246734,1
Cc1ccc(c2c1cccc2)C,0.17283,0.36651543724007224,1
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.025329725117915806,1
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.5913197914597416,1
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,0.17563,0.03850452860429238,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,0.3490637824767556,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04626486823688331,1
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.027409868840268983,1
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.11686671911138108,1
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.2662517356905105,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.13177749482313839,1
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08149644611115246,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.11984288098006224,1
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,1.0383994710244775,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.2828481025574408,1
Nc1ccc(c(c1)N)O,0.20138,3.6218190942415767,1
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.11516690091985983,1
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.19726217450533787,1
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.21066393256387148,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.026188499250992363,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.1191023750976331,1
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.10755806578044667,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.19330387237082555,1
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.27117620804216297,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.01653873457883349,1
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.013742255586146081,1
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.23104559007294953,1
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.5340172164740149,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.2588432497547731,1
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.15792003464954132,1
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.21168827081802663,1
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.05895527013633451,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.09371820072610379,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15554119774488892,1
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.04470262748076029,1
[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.02962577194912459,1
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.10391573774352644,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.1825522576707584,1
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.08209184655541385,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07466919952397302,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.041474901305299086,1
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.06329425478065637,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.03850452860429238,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.16089847874068192,1
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,0.28045,0.2718589558329518,1
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.10585196708130916,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.19471954314169382,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.004027876719628372,1
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.16717598401285297,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.1477079349498033,1
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.016424854942564092,1
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.2360399006869875,1
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.06251455408854165,1
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,12.533364160447029,1
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.0548121241828968,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.05917629740938697,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.3124211997145559,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25
OC(=O)CCl,0.31747,0.13693133408017247,1
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.14257378251230177,1
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,8.716374223004253,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.03685774593811752,1
N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.21957789979732967,1
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.08091981803999955,1
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.1612708972048579,1
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.12401683959078305,1
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.04469348787961329,1
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.025599544281510067,1
NCCNc1cccc2c1cccc2,0.42415,0.3842167120875096,1
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.09229216727419103,1
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.09215581563806981,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.12064410035168348,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.01682700834253611,1
CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.03844774840902071,1
CSC(=O)c1cccc2c1snn2,0.46082,0.5754788930623373,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16335723694159254,1
Cc1cc(N)c(cc1C)C,0.46595,0.10459393023897748,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.03607029859622367,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.057266130842921106,1
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.001907377045973724,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.2799528445986078,1
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.05292793146203801,1
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.09551699136543144,1
OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.2140791605896638,1
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.10280737773598686,1
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.20778738368866578,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.09176158267709561,1
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.11731614857995674,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.18163941820018062,1
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,0.15923045561749935,1
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.08005301288858147,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.2592218632933141,1
COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.2040827826589433,1
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.05300537104378974,1
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.12710027662999038,1
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,0.52958,0.010326749864626807,1
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.1022112887394079,1
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.05552401934707938,1
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.12088885496516817,1
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.3527679651745309,1
Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.6959021216077492,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.04531114158835394,1
NC1CCCCC1,0.5974349999999999,1.0253759475468824,1
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.3018372833462173,1
COc1cc(Cl)c(cc1Cl)OC,0.60371,0.34882308301187426,1
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.1924222143303454,1
OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.6122660214615652,1
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.09065730008581477,1
CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.09105289888223418,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.2278020862625072,1
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.03950872515712683,1
COC(=O)c1ccc(cc1)C(=O)OC,0.64372,2.2049173866826637,1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.038536100400172246,1
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.07133103176538567,1
CCCOC(=O)NCCCN(C)C.Cl,0.66747,0.1947089347786589,1
CCCCOCC(OCC(O)C)C,0.67269,3.2740854766303586,1
CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.1979994765044009,1
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.17732607298888822,1
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.08046584221586325,1
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.1096680086923979,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.0557624871947952,1
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.8463610088623308,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.2746582324789273,1
Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.1717551272985363,1
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.44983064264790773,1
ClCC[N+](C)(C)C.[Cl-],0.79079,1.498891392941677,1
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,1.2525751229281084,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.18705513911797128,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.0416439925323737,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.060960939951807874,1
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.32567020362866717,1
CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.387114966756552,1
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.149337597571805,1
OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.13089463931390027,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.11029620805076526,1
COP(=O)OC,0.90869,504.9149633772448,1
OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.21343842442865027,1
O=N(=O)c1cccc2c1cccc2,0.95283,0.42144555651058513,1
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.11558058363952582,1
ClCCP(=O)(O)O,0.9723550000000001,2.433436432155647,1
Oc1cccc2c1nccc2,0.98513,0.5058840181335763,1
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.4372006727896462,1
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,1.01,0.5249818372956467,1
ClCC[N+](C)(C)C,1.0602,0.9571757853294085,1
Clc1ccccc1,1.0661,0.3391215276692474,1
O=C1CCCCCN1,1.1047,0.10279987811180577,1
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.3949410915634575,1
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.12471015501728039,1
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,510.82713322421586,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.029860664484592098,1
Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.2028218208683814,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.20421304920749014,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,0.13392630228553165,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.28883570339503767,1
OC(=O)Cc1cccc2c1cccc2,1.2057,0.2758845499650973,1
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,1.7659658624693162,1
CC1=CC(=O)CC(C1)(C)C,1.2952,0.08692160451357901,1
C[N]1(C)CCCCC1,1.3134,1.4852158478124489,1
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,0.23772589954409065,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.2957245640857948,1
Oc1ccc(c(c1)C(C)(C)C)O,1.3537,1.0125133252178324,1
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.24569406541058997,1
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,1.4097,992.3782659496906,1
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.5536983003434865,1
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,0.20764128593019857,1
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.9959783113016902,1
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05419147032299958,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.5641233865338863,1
c1ccc(cc1)c1ccccc1,1.6212,0.47139642056273223,1
NCC(c1ccc(cc1)O)O,1.6321,1.221450280226195,1
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.0658288934286758,1
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.06601858481768673,1
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.14676822903607573,1
COc1ccc(c(c1)OC)N,1.8018,0.35669394147032646,1
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.5033261822093407,1
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.7988438655704062,1
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.375096566193633,1
Clc1ccc(cc1)Cl,2.0408,0.17373721802184244,1
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,0.3688994999350903,1
c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.4808206926546688,1
ClCC[N](C)(C)C,2.2428,0.17916934897212847,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.17982960392626343,1
CC=Cc1ccc(cc1)OC,2.3212,1.5614538659260786,1
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.08484432420518834,1
COC(=O)c1ccccc1O,2.3661,0.9389892527313503,1
CCOC(=O)C=C,2.4771,0.06955612942926893,1
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.029030448558715182,1
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.15591818078900677,1
C=Cc1ccccc1,2.7365,3.3858128356917994,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.1731546069496449,1
Oc1ccccc1c1ccccc1,3.1197,0.30200135114570476,1
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,0.13058326413470858,1
C[N+]1(C)CCCCC1.[Cl-],3.1805,0.7233680078187256,1
CCc1ccccc1,3.29205,0.3743486796012601,1
CC(c1ccccc1)C,3.2988999999999997,0.3779774505074506,1
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,0.10237245979916057,1
CCCOC(=O)NCCCN(C)C,3.6119,0.3529635800781081,1
CCOP(=O)O,3.6347,0.0025760868978806344,1
Oc1ccccc1,3.6552,1.0117417506030224,1
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.00022133071636551636,1
CC1CCC(C(C1)O)C(C)C,3.7948,20.746958252070105,1
COc1ccc(cc1)N,3.8489,0.6246945386278697,1
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,0.20387883246320695,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.1344489720447477,1
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,6.8774748874100835,1
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.05245518912418386,1
S=c1sc2c([nH]1)cccc2,4.4843,0.28828671441412834,1
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,1.5593535587218903,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.230470281455249,1
CCOc1ccc(cc1N)NC(=O)C,6.101,0.35142075455723465,1
Nc1ccc(cc1)O,6.2863,2.5295628309803844,1
NC(=S)NNC(=S)N,6.3038,3.059094926705719,1
NC(=O)c1cnccn1,6.4088,0.11239305098097674,1
OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,0.8036181890443593,1
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.15279639366683972,1
ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.1543865336492644,1
O=C1OC(=O)c2c1cccc2,8.0005,0.8852688161345251,1
CCCOC(=O)c1ccc(cc1)O,8.3241,1.4704900490887205,1
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.3201247990475014,1
O=C1CCCCC1,9.2722,1.3632062854367388,1
COC(=O)c1ccc(cc1)O,9.8589,2.0769044171049624,1
COC(=O)c1ccccc1C(=O)OC,10.3,0.8183689751025053,1
OCC(C1OC(=O)C(=C1O)O)O,13.07315,0.6346857400309215,1
OCCO,14.822,0.3457893690524182,1
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,0.12706039885122694,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.5428444677179626,1
O=C1NS(=O)(=O)c2c1cccc2,19.663,0.5242067921046369,1
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.13084173711512387,1
CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.3967705099929784,1
OC(=O)c1ccccc1N,20.06,0.7225004444025233,1
OCC(CO)O,74.739,3.578950945053345,1