path: root/data/training-cv-0.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-05,0.0013706062569694513,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.012636565759511635,1
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.06134084368719656,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.010309205899374637,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.003281002651967321,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0007308189563592216,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.00038858131599372076,1
CCSCCSP(=S)(OCC)OCC,0.00036443,0.002479025960626162,1
CNC(=O)ON=CC(SC)(C)C,0.00052559,0.049415575509958495,1
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.17281993122474898,1
CCSCSP(=S)(OCC)OCC,0.00061449,0.0007932432885978219,1
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,0.46407564001892226,1
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00023424144160233445,1
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.6089345620132928,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00431082033723489,1
CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0013951101578154512,1
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0003282100247208412,1
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.00808983327405174,1
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.1496193233273976,1
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.009515127939063844,1
COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.0012475492886251487,1
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,0.0011546,0.004752783530343022,1
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,6.240058509303313e-05,0.625
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.014243323330903914,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.013126761603553482,1
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.1593163042859205,1
CCSCCSP(=O)(OC)OC,0.0015199,0.000892447632027103,1
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.008735989693461715,1
COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0023812687906506857,1
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.0023812687906506857,1
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,0.001735715,0.001650952778414861,1
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.01739584228447045,1
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00017075213457395932,1
CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0033386848364462857,1
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,0.00194425,0.0019671733161550544,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.007439697832488631,1
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.006177137380174914,1
COP(=O)(SC)N,0.0020549,0.33146588454802073,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.009162643797104183,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.014159970849698342,1
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,0.0022907,0.004991833997616914,1
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.01161082890621692,1
S=C1NCCN1,0.0024472,0.09978718938005215,1
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.00019853097292179823,1
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.004191025366902165,1
C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.13745344572368123,1
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06770307506528785,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.06434003756258823,1
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.10712411334963678,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.9532888823413931,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.02663272998837942,1
CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.10718532348415942,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.02694672880225483,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.017216889092144964,1
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.01194803303416274,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.12034422929443074,1
Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.2937201288867553,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.04567800663110234,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.006481826771352025,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.029845437855186795,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002528952560387183,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.018551553823283395,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.006946895656622712,1
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.019902544410799968,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.0706862013575946,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.0087766409206098,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.3997822088869809,1
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.005038791017128024,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.006852001949249623,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.04867006598925414,1
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.06376522503737679,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.025134069126390886,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.027979558935434277,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.005420164676136777,1
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.005221730118229197,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004993710375105845,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.01816556808488827,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.028026523430560644,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.015838544032731786,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.04027081027639703,1
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.0026614630199184846,1
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.00037800167177383604,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.01987889026734089,1
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.09954101211178366,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.06443603956019302,1
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07875259863085814,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.00634131904484888,1
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.204836351521947,1
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.03561549247110582,1
CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.09176053975898289,1
CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.02373775075444103,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.022697507512597942,1
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.08211542249954593,1
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.014734981060753658,1
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.023429047658751763,1
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03379255796926954,1
CCCSP(=O)(SCCC)OCC,0.010069,0.012657180818924377,1
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.036370558779348826,1
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.17813891300624735,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.015513380963953891,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.038530366603758304,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.00022929597195349384,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.13448008863034894,1
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0639086556427057,1
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.04948226359599296,1
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,0.012735,0.04122544888624932,1
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.004239636609434808,1
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.1504508786009586,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.029141936055180628,1
CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.180552509557717,1
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.07015650259648021,1
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.10042068758188868,1
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,1.2007205519265012,1
CCN(C(=O)SCC)C1CCCCC1,0.01393,0.1768421335505478,1
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.04199253503546284,1
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.015432269420149127,1
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,0.01425,0.1596660262709614,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.17932714736827124,1
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06839002460448418,1
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.03781713765732192,1
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.03380219195325788,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.003102278786944784,1
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.05806458024227402,1
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.07248777526000999,1
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.06883732609589185,1
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.08218113939863288,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.01236601227587634,1
CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.08536100236003388,1
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.0830407836081033,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.011333492736012427,1
N#Cc1c(Cl)cccc1Cl,0.0165685,0.08861346523698686,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.02683258169097081,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.0021312647369153594,1
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.0331672514896163,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.055649620961502506,1
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.020921315761282585,1
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.31466838335607944,1
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.07013406488036791,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.007208504322428422,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.032617145173988164,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11290862495631,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.17703724711923066,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03640627043753581,1
Clc1cccc(c1)c1ccccc1,0.021203,0.2129407876803702,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.023724837234317484,1
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.10984557403049432,1
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.004600027916953598,1
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.09809137897658023,1
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.3978357015149616,1
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6438307981194183,1
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.13358291661989544,1
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.026475924769929923,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.016650533715012246,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.07523627134138902,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.0984709984094233,1
CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.01990254441079999,1
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.032502135480438434,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.20951297500074023,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.08293596235384967,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.08148548004151869,1
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.10218745390088035,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.011677048407392303,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.06344054151894221,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.15530666985465563,1
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,1.660584417238517,1
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.00789274785250164,1
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.026923343331066146,1
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.14765165288122328,1
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.04915460020833467,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.00909812820067356,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.14266612867789524,1
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.01711250324602175,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.0426574152094694,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.028210999999999983,1
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.02379431320371135,1
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.029904067056948657,1
N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.039616506440811085,1
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.1703418373948284,1
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.01495050998848888,1
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.031298297859973165,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.8857069796462624,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.02353550999851074,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.47676626552153417,1
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.0914876846785335,1
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.05977601983840624,1
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.03257838303008498,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.7136401490254,1
CN1CN(C)CSC1=S,0.03266,0.05748016757235302,1
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,0.032697,0.07537393885801477,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.04474739523765091,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.03948643902176639,1
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.024061122566030407,1
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.10334041996542481,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.13570461889549004,1
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.10334041996542481,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.0033780120065874876,1
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.029461037155614538,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.06402302685939379,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.03045142490176041,1
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.004647020354732256,1
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.0676076219102873,1
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.12880612497460633,1
CC(Cc1ccccc1)N,0.036981,0.37241504916097706,1
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.08324058003320423,1
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.20384580236005995,1
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.03735555848053126,1
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.002507186081424219,1
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.35775569216900976,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.05925854846782829,1
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.27161496739438523,1
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.038675,0.3297078612771189,0.42857142857142855
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.04367441887753131,1
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.07307066178054096,1
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.012976866662781082,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.11093187543369389,1
CNC(=S)S,0.040113,0.04526482606586425,1
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.012164183574922672,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.03687618046077712,1
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.09612584285128209,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.053376610054185716,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.002384016951572669,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.026514948775914114,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.0027903587131728642,1
Nc1n[nH]cn1,0.0446005,0.04204987250872469,0.2727272727272727
Nc1ncn[nH]1,0.0446005,0.04204987250872469,0.2727272727272727
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.1694797471947793,1
CCSC(=O)N1CCCCCC1,0.044874,0.1222518161386908,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.045730864312893,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.06288262653490974,1
S=C1NCCCN1,0.045617,0.01384383462435663,1
ClCC=CCl,0.045958,0.31747,0.125
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.1687181994278459,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.050771212356166946,1
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06926194842492117,1
Cc1cccc(c1O)C,0.049114,0.20058564161827389,1
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.04437595699860732,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.14986556789217165,1
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.12460566123801867,1
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.053941885942165126,0.11764705882352941
CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.060398815269606866,1
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.049959813676698134,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.030679541298093704,1
O=N(=O)c1ccc(c(c1)N)C,0.052579,0.21665325505383387,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07543495983019052,1
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.02502998066492108,1
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.051964159537253175,1
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.06155286590252889,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.01374144736573495,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5872703265474054,1
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.12096920476570115,1
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.3806288619670738,1
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.027171174867194094,1
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.24838169603066493,1
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.22973691335919075,1
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.0330473860931032,1
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.029595337714367734,1
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.1332435185684817,1
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.37429577400621544,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.22612517895268872,1
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.0955384340999688,1
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.11089254590582763,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.011966342190996581,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.03294158607883975,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.02763144960652484,1
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.020841190814278196,1
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,0.06135,0.15780818899648733,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.13308775089910072,1
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.16138405979142514,1
CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.013482271036981958,1
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.08677605592325374,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.1528433955174944,1
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,0.062889,0.0890875062280205,1
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.42512361325325054,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.11435332900490963,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.01117665376540355,1
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.028393651001017862,1
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.06983499732815489,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.10975123036700667,1
CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.01370099999999999,0.11538461538461539
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.054818728149877004,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.09820443732276256,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.13896995963026978,1
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.14919497287286787,1
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.4749292233768437,1
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.3911131219885315,1
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.05684508706325722,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.1928126729158588,1
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.13991,0.5862068965517241
Nc1ccc(cc1)Cl,0.072508,0.21450594943480125,1
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.16104296340673316,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.028219619566234058,1
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.15044751241915677,1
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.029694598836754082,1
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.05526839542853898,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09557547621401412,1
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.026400030134249707,1
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.4395099232948336,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.09473524972813754,1
NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.12282753342910002,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.15573428524718813,1
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.01718770407505741,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.017398102764576116,1
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,0.0827975,0.08998272006962794,1
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.029088943915557667,1
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.13322462877430882,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.09452757279585151,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06018850451817422,1
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.029427973343164302,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.07214443659877276,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.07311274839022557,1
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.8840250837103576,1
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.14538565337728704,1
CCCN(C(=O)SCC)CCC,0.0897945,0.03300624320502932,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.1409651153114008,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.24431318312583458,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.07234937880705852,1
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.04640546757315488,1
CNC(=O)ON=C(SC)C,0.092474,0.04066921692596899,1
NC(=O)c1c(Cl)cccc1Cl,0.092619,0.22037811393558152,1
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.22385031294889093,1
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.06738779377643565,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.13585880635599093,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.03672512677859495,1
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.09059586582208207,1
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.09232709423649268,1
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,0.10172,0.80523,0.11538461538461539
COP(=O)(NC(=O)C)SC,0.1023645,0.020049393739713695,1
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.529012881332425,1
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.029546606216402968,1
[O-][N+](=O)c1cnc(n1C)C,0.10629,0.08158352045907184,1
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.05034984560496159,1
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.2305030993484664,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.442824415382828,1
S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.044545364034366486,1
ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.04026148385573769,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.0048166108976690275,1
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,0.1108605,0.13106762525413437,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06043692115939837,1
Oc1ccc(c(c1)C)C,0.1146,0.3479628565636459,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.056288884169246704,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.03111103885603756,1
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.11056446731723946,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.41913381480648365,1
CNC(=O)O/N=C(\SC)/C,0.11837,0.06400325897362466,1
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2186156235995446,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.058778302601955115,1
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.08489169150210692,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.15982622066467786,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.3115690461921685,1
c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.10928852708217107,1
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.21305160036338935,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.12964803508283673,1
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.53134,0.23076923076923078
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.4526201811157268,1
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.24955229911836616,1
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1
O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07758581528990915,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.36885598794348823,1
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.2090946529245896,0.5862068965517241
OCC(CCl)O,0.14067559999999998,14.497001490430202,1
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.26940692371366265,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.1474928503094857,1
ClC(=C)Cl,0.14441,0.010100837249467656,0.1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.07624062130924328,1
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.08314064599352722,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.8052299999999997,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.10738182341473035,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.567304025971418,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.030804750827027095,1
Cc1cccc2c1n1cnnc1s2,0.150605,0.3607837978275225,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.21986859881425846,1
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.03739430341466496,1
CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769195,1
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.10677135158310637,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.05644136089279899,1
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21627993526671827,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.009166929225323212,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.35884113310639476,1
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.6089638229229073,1
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.24863228224734207,1
CC(OC(=O)Nc1ccccc1)C,0.16182,1.1708873702537812,1
c1ccc(cc1)Nc1ccccc1,0.16546,0.38230959751715715,1
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.13167988211278275,1
Cc1ccc(c2c1cccc2)C,0.17283,0.16120910099868146,1
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.31007186013262555,1
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821035,0.4
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.2855294643082782,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.1643137822479213,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.041282688264930485,1
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.01959582292450347,1
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.14796616786876735,1
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.6252990751401866,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10990739666701174,1
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.07014234537110925,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.16535427022646612,1
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.2303129862357631,1
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.17520000000000005,0.4
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.5036400000000001,0.16666666666666666
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.08609366768940808,1
Nc1ccc(c(c1)N)O,0.20138,2.3270767492496245,1
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.08530560389864407,1
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.2457556305108701,1
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.15276161737193344,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.005545057436381607,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.11195103584278988,1
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.3924849952918688,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.07675200321461363,1
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.4212603683317479,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06430354395190928,1
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.2913921284521735,1
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.13496328422109782,1
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.687683681392934,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.22870570020497283,1
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.3030365914767059,1
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.013151553815225373,1
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.15737026431213788,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.13659751142830953,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.0990886943710885,1
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.10769710055647776,1
CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25
[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.04688388228967474,1
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.05966229922143249,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.12140293055430215,1
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.18080210641569622,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.06963376614355403,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.04351436613794085,1
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.05346729270334559,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.1154974400434934,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.7627118418342616,1
OC(=O)C(Cl)(Cl)C,0.273385,0.31747,0.125
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.6596025887989719,1
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.1207143956787754,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.10934310268327334,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.026854285769707928,1
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.2381224485079104,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,1.1476156139346487,1
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.033370225153194974,1
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.9373184759167799,1
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.05755462424551961,1
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.5744890364385027,1
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.0435085474327715,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.0654317460884942,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.20041529457543128,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2868010916268421,1
OC(=O)CCl,0.31747,0.1671151871942349,1
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600035,1
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,7.451766115785945,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.32446996355831736,1
N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.3059173490559243,1
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.1221573228329189,1
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.4358481045223442,1
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.03484318520034047,1
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.07850055307387023,1
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.12983229034890975,1
NCCNc1cccc2c1cccc2,0.42415,0.37905161649260066,1
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05216940193626031,1
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.05658470066534964,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.7723832498999122,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.04066763532873794,1
CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.048828992889441855,1
CSC(=O)c1cccc2c1snn2,0.46082,0.2808007644496951,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.10286925442445778,1
Cc1cc(N)c(cc1C)C,0.46595,0.10039385481688198,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.2703943597238443,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.051127054646843625,1
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.24662505674890514,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08332865278307376,1
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.06170339457236688,1
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.23644849196465795,1
OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.02886727189175808,1
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.5185137420900692,1
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.2509626579462685,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.08169257692890085,1
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.049253025635166925,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.21727682147646538,1
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,2.3074089813456724,1
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.1473261240842984,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.39049133868029323,1
COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.7919287856233722,1
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.0627459635658777,1
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.20161523210741691,1
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,0.52958,0.1235846125165807,1
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.1157001357916454,1
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.020133159529269997,1
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.48109285382726574,1
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.19916614842025832,1
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,1.2808366624250582,1
Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.42167630838934106,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.07265854131324372,1
NC1CCCCC1,0.5974349999999999,0.16869122618294258,1
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4521540321445514,1
COc1cc(Cl)c(cc1Cl)OC,0.60371,0.08485374483857483,1
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.07679393873425915,1
OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.6212199885761438,1
O=Cc1ccco1,0.62445,0.12487,0.1111111111111111
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.33238030711110755,1
CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.05986301870762587,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.13989748490623555,1
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.08048240143429203,1
COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.5127462916286585,1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.03298325187627329,1
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.22600178609579571,1
CCCOC(=O)NCCCN(C)C.Cl,0.66747,3.0584798918838514,1
CCCCOCC(OCC(O)C)C,0.67269,0.6435158090039054,1
CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.11432259330046882,1
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.6669606330058914,1
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.08351584029706628,1
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.6080549298886078,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.0520811349082886,1
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2311336293540029,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.5799830012080455,1
Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.4206441427308671,1
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.284608896430702,1
ClCC[N+](C)(C)C.[Cl-],0.79079,3.3587364920090987,1
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.13732812785699586,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.18345599077084476,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5783612475338262,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.46856151866597084,1
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,1.1493442892403127,1
CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.1522850003589944,1
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.032903800706747484,1
OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.11132431495031211,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.16217893899872973,1
COP(=O)OC,0.90869,0.1163372948750952,1
OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,1.048318798934636,1
O=N(=O)c1cccc2c1cccc2,0.95283,0.3859224139193975,1
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.38098624299804507,1
ClCCP(=O)(O)O,0.9723550000000001,1.5420170427073756,0.1
Oc1cccc2c1nccc2,0.98513,0.7327093511236694,1
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,2.2864828696048862,1
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,1.01,0.18076645608408035,1
ClCC[N+](C)(C)C,1.0602,0.769322382021074,1
Clc1ccccc1,1.0661,0.11002978958001745,1
O=C1CCCCCN1,1.1047,0.38321359858083043,1
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.0737976978862917,1
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.6179914694943823,1
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.026610657692314046,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.04080742433855793,1
Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.05414658121041314,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,2.2108585215201204,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.0692542662549145,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,1.1132038468325207,1
OC(=O)Cc1cccc2c1cccc2,1.2057,0.25631264534831816,1
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.9453956798919527,1
CC1=CC(=O)CC(C1)(C)C,1.2952,0.1131559776714462,1
C[N]1(C)CCCCC1,1.3134,1.0402900161039697,1
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,1.14292772924409,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.2450842983329933,1
Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.2841660766112939,1
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.182692394567328,1
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,1.4097,2.86894354722703,1
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.5195206113164795,1
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,0.9205578802078176,1
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.3484648653987975,1
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.060310916930519404,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4718129550181333,1
c1ccc(cc1)c1ccccc1,1.6212,0.17085222084726095,1
NCC(c1ccc(cc1)O)O,1.6321,0.5444682693336544,1
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.12416495842018065,1
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.36665007965054974,1
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.874,0.35294117647058826
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.7855418402497004,1
COc1ccc(c(c1)OC)N,1.8018,1.1178937253738959,1
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.7779135467595814,1
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.3915316820059443,1
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.08780454163311108,1
Clc1ccc(cc1)Cl,2.0408,0.06725795962874732,1
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,3.628316332763503,1
c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.33405950069544427,1
ClCC[N](C)(C)C,2.2428,0.6513227853708423,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.12641472227999387,1
CC=Cc1ccc(cc1)OC,2.3212,0.9724358881625295,1
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.25076367166153085,1
COC(=O)c1ccccc1O,2.3661,0.5849515398302718,1
CCOC(=O)C=C,2.4771,0.09022650313479785,1
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.1334911782991685,1
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,1.038609503259571,1
C=Cc1ccccc1,2.7365,0.4050462138675692,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.21895634937682856,1
CC(=C)C(=O)O,2.8807,9.313199999999998,0.14285714285714285
CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565
Oc1ccccc1c1ccccc1,3.1197,0.7350707232243242,1
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.3338616611292693,1
C[N+]1(C)CCCCC1.[Cl-],3.1805,0.5213335768409364,1
CCc1ccccc1,3.29205,0.11479120197816142,1
CC(c1ccccc1)C,3.2988999999999997,0.16099422775504726,1
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.3141332642872232,1
CCCOC(=O)NCCCN(C)C,3.6119,0.8238875458367859,1
CCOP(=O)O,3.6347,0.05315766581705339,1
Oc1ccccc1,3.6552,0.5646334588832973,1
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.01992736351280432,1
CC1CCC(C(C1)O)C(C)C,3.7948,1.370100620510844,1
COc1ccc(cc1)N,3.8489,0.901262178442535,1
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.1943279195985483,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.4754838301646152,1
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,0.9982324982068119,1
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.2220491146216253,1
S=c1sc2c([nH]1)cccc2,4.4843,0.11452172958366895,1
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.6541806042925804,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.24014279270227162,1
CCOc1ccc(cc1N)NC(=O)C,6.101,0.4797687217616524,1
Nc1ccc(cc1)O,6.2863,0.9015646839383878,1
NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1
NC(=O)c1cnccn1,6.4088,0.09261900000000002,0.14285714285714285
OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,1.447418039307372,1
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.7655804043523278,1
ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.39098146781323945,1
O=C1OC(=O)c2c1cccc2,8.0005,0.7745765770438742,1
CCCOC(=O)c1ccc(cc1)O,8.3241,3.118233416093697,1
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.6760144100991292,1
O=C1CCCCC1,9.2722,0.24400021704754923,1
OC(=O)C=CC(=O)O,9.3132,2.8807000000000005,0.14285714285714285
COC(=O)c1ccc(cc1)O,9.8589,1.1933281681716323,1
COC(=O)c1ccccc1C(=O)OC,10.3,1.3596984772454652,1
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,10.508,0.33751000000000003,0.6216216216216216
OCC(C1OC(=O)C(=C1O)O)O,13.07315,0.17916850424182862,1
OCCO,14.822,3.4872299765323835,1
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,20.71040537593191,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.18626027910642426,1
O=C1NS(=O)(=O)c2c1cccc2,19.663,0.1426084275745469,1
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,25.10005600485723,1
CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.8636538519958127,1
OC(=O)c1ccccc1N,20.06,1.0606380596495208,1
OCC(CO)O,74.739,0.8875588822522977,1