path: root/data/training-cv-1.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-05,0.0018377000000000018,0.25
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.001291721255127229,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.01266290172948335,1
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.04452057535910419,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.012353952024790952,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.003912319652872025,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0007124710122354402,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.00020148548332822786,1
CCSCCSP(=S)(OCC)OCC,0.00036443,0.002479025960626162,1
CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05719488141259865,1
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.11670708140762617,1
CCSCSP(=S)(OCC)OCC,0.00061449,0.0008962496537916937,1
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,0.000843785,0.0002446319009718216,1
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.4582721595810513,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.01247660917708954,1
CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0016027297178080409,1
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,0.00094982,0.02595721700355286,1
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.08780541800732805,1
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.009515127939063844,1
COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.0016027297178080409,1
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,0.0011546,0.004452708028277983,1
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,0.0018376999999999998,0.21428571428571427
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.13650963743101127,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.015088846606844258,1
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.15170104041664476,1
CCSCCSP(=O)(OC)OC,0.0015199,0.0008432099438716096,1
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.023660512174966182,1
COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0023812687906506857,1
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.002081528804995513,1
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,0.001735715,0.0017196076009231745,1
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.007147190221049201,1
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,0.00194425,0.001646537166266416,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.00633638005051865,1
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.007274526885190497,1
COP(=O)(SC)N,0.0020549,0.33146588454802073,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.020207547632267724,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.015315732687291136,1
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,0.0022907,0.011583598135897934,1
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.01161082890621692,1
S=C1NCCN1,0.0024472,0.12298076673290073,1
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.0001899031773236392,1
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.007040322537353415,1
C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.14662384480405752,1
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06386465246867795,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.021460885004789175,1
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.11368917232194076,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.2530228410823332,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.026303374046670085,1
CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.12041582513564118,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.01847095454548987,1
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.018461477952369756,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.009379841017851992,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.08123357705211397,1
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,0.0045112,0.050781170812224614,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0098233419774848,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.02367392641287567,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002892472589687803,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0045306929228430695,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.005120902843232485,1
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.023073414392932562,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.05599458944129579,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.02532208390194291,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.3723218145294313,1
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.0038299744725306816,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.00746717705567433,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.05970613966526424,1
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.08045423503172283,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.039132335471712874,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.02126556527201187,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.006517282995153355,1
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.005027849264876859,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004854783124674696,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.06514279997015786,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.026458465110469828,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.01681187235360046,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.04645324040056576,1
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.04460455505375353,1
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.00036975923331507304,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.014190198691473107,1
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.08087932294789864,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.06491000024254719,1
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.07592898184353129,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.004671164935002904,1
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,0.0091362,0.039017228447202096,1
CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.07029896680313592,1
CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.017711986455279917,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.044718200311922994,1
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,0.0099068,0.010814638210970872,1
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.0224283649565607,1
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03288850803762549,1
CCCSP(=O)(SCCC)OCC,0.010069,0.014370465150356471,1
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.040992157055566934,1
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.25222249073722786,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.014032643067128155,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.030373251871906218,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.00019389348590569905,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.11639872034879696,1
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)n1cncn1,0.01268,0.02638548889580358,1
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,0.012735,0.039944372672364246,1
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.004168990496430349,1
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.5449834159532374,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.024675382901419764,1
CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.163234418596232,1
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.05461043265554864,1
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.10391299239645767,1
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,1.232699956972765,1
CCN(C(=O)SCC)C1CCCCC1,0.01393,0.15937767340165446,1
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.03912717913635733,1
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.014826989448103378,1
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,0.01425,0.1381772370584208,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.14525145741874465,1
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06988972215238497,1
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06300267135260926,1
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.03303530569688321,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0038259351864843435,1
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.05656535948903225,1
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.05806052469182294,1
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.08837960136607742,1
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.10997211098678802,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.01575950727809121,1
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,0.016106,0.12481997229313714,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.016348830968791805,1
N#Cc1c(Cl)cccc1Cl,0.0165685,0.08752217356029626,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.028907029866608463,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.0028622597917380035,1
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.02422024179199092,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.21764908996860194,1
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.023348617608924552,1
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.339078236799798,1
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.0573536502666472,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.005727025058264749,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.031861923875190136,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.08192307928628871,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.17703724711923066,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03889508961033929,1
ClC=C,0.020801,0.045958000000000006,0.14285714285714285
Clc1cccc(c1)c1ccccc1,0.021203,0.2364441075109156,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.07265961613327457,1
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.14176283327034858,1
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,0.023207,0.09375400983009505,1
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.34838048088413476,1
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6162139789626989,1
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.12109409529168039,1
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.02473243117023472,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.014856283660298345,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.1008090248545193,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.11123172997577015,1
CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.017686115479739323,1
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.03294368514486615,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.21829023265614486,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.11364647525923395,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.06346458956465112,1
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.09991566555257765,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.006826191880629708,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.1057474476760432,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.2211063750937945,1
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,1.8361979449677917,1
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.00785717268166877,1
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.026435917018637907,1
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.1156132981375311,1
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.06918939035121353,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.009150598211001433,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.15906283270679236,1
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.03979620248347257,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04079779337482198,1
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.02379431320371135,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.02821100000000001,1
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.10937338988822155,1
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,0.02889,0.04055141873065782,1
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,0.029164,0.00597827513272657,1
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.11809888768043729,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.6654783138947025,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.04742742201582306,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.4660661889892665,1
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.07663848154823513,1
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.09839567726217836,1
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.029593959969870794,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.8236061451454418,1
CN1CN(C)CSC1=S,0.03266,0.07479815014588137,1
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,0.032697,0.033969472022277895,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.06069712737749953,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.041066234999117913,1
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.01726665471631053,1
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.02662544913342841,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.12033690374067868,1
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.042488565764564425,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003244287693660079,1
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.02931446924453367,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.05625728978408869,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.03932567030945589,1
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.004711340468310734,1
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03198882233811575,1
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.13401482275993515,1
CC(Cc1ccccc1)N,0.036981,0.36111864011024203,1
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.10667091962813896,1
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.1431542602879971,1
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.0373555584805313,1
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.003483461373934047,1
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.7322171046306378,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.08193239851033172,1
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.22389128716309517,1
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.04877699653482289,1
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.0762510675404676,1
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.01364895381111031,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.11291803798049704,1
CNC(=S)S,0.040113,0.04526482606586425,1
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.010829244497822825,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.034659116233835524,1
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.06716323023627085,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.045733295416611315,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.011196757318467296,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.03698852803092934,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.004406553082131647,1
Nc1ncn[nH]1,0.0446005,0.04204987250872469,0.2727272727272727
Nc1n[nH]cn1,0.0446005,0.04204987250872469,0.2727272727272727
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.19790248567357543,1
CCSC(=O)N1CCCCCC1,0.044874,0.07642422021606303,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04532867511572046,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.07554077067349983,1
S=C1NCCCN1,0.045617,0.01384383462435663,1
ClCC=CCl,0.045958,0.07420608230927385,0.14285714285714285
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.15796626344328552,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.045269921234742785,1
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06877566406998858,1
Cc1cccc(c1O)C,0.049114,0.2414252457840195,1
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.05195765769812722,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.1435937337887938,1
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,0.051749,0.10673357885388511,1
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.03762575471585514,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.04932686575335115,1
O=N(=O)c1ccc(c(c1)N)C,0.052579,0.18412041944535595,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07824045781528054,1
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.03268723660002496,1
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.06857503872045755,1
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.059840855763556515,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.013364919753585823,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5689762657666069,1
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.12096558058466282,1
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.3899071218471605,1
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.031413620867328615,1
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.2928139774036721,1
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.05404414990115363,1
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.03682120125010236,1
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.03293127933501043,1
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.11122941902910707,1
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.3610868942231481,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.20626740154765416,1
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.11756462218095892,1
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.10433637078167099,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.007586643948243213,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.05855836191865126,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.025857629111763467,1
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.01861658055281908,1
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,0.06135,0.1674015669247459,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.17457800452365999,1
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.028650452770180745,1
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-],0.062458,0.06275942720161548,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.182234765828178,1
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,0.062889,0.09421850511311705,1
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.1394148565121269,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.11308795186678679,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.013577057957631705,1
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.034686887309826164,1
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.07858478548601301,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06672646208100211,1
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,0.06758600000000001,0.10260672054349806,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11446126899334733,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.10684727593488692,1
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.15230798085384742,1
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.6220505471560788,1
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.40993866398627304,1
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.07269541806149572,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.17868551302319066,1
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.24865568952630662,1
Nc1ccc(cc1)Cl,0.072508,0.21337307508691025,1
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.13830233131650127,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.026815528437119592,1
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.1903742967163982,1
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.028512765674156317,1
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.036895155541294765,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.10522175259985397,1
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,0.080014,0.6398700944627715,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.1015069968804333,1
NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.19314970975159368,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.13891336071324945,1
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.018460817122028766,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.01741923082610049,1
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,0.0827975,0.07944646574020595,1
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.04240128957444986,1
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.07717181445849283,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.0708471105605172,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.05419733120295796,1
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.029427973343164302,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.05629475116022586,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.0787926300099515,1
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.8470175048555991,1
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.0928601351535762,1
CCCN(C(=O)SCC)CCC,0.0897945,0.0385202690181602,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.13842611680362346,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.2861199303524308,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.10411365095113242,1
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.044295365301475084,1
CNC(=O)ON=C(SC)C,0.092474,0.058812875836751474,1
NC(=O)c1c(Cl)cccc1Cl,0.092619,0.1889659806940431,1
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.23340355300882404,1
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.05408377453081826,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.11785556782611674,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.028654663804704807,1
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.05857715290899933,1
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.09232709423649274,1
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,0.10172,0.39458193614551607,1
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,0.10344,0.5775171729482689,1
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.027432945347156186,1
[O-][N+](=O)c1cnc(n1C)C,0.10629,0.4244751165005822,1
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.20973070990352538,1
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.06982995210089786,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.442824415382828,1
S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.03112795546667836,1
ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.039800196201902616,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.003777275512082462,1
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.10136461108030684,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.0662884473428508,1
Oc1ccc(c(c1)C)C,0.1146,0.26536776349523966,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05930283852644727,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.08731175498612348,1
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.05280926072342975,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.2777632424133651,1
CNC(=O)O/N=C(\SC)/C,0.11837,0.058793334381417275,1
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2378427297754382,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.07762896013966018,1
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.08117798587530316,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.10686864997979274,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.15478950911292666,1
c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.16183727218960647,1
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.19544609225520085,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.15587702082687252,1
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.6528339562976342,1
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.5152638423941532,1
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.46450126673863174,1
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1
O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07649670799599474,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.2027870812869572,1
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.2090946529245896,0.5862068965517241
OCC(CCl)O,0.14067559999999998,29.5829657649106,1
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.28123787582917653,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.1466226684428757,1
ClC(=C)Cl,0.14441,0.010100837249467656,0.1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.07726031960810226,1
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.07879158625494943,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7701876369159573,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.08330318481895425,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.6805437100363501,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.034357755122311796,1
Cc1cccc2c1n1cnnc1s2,0.150605,0.3288254723492316,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.19868816260628974,1
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.03586423281596468,1
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)n1cncn1,0.15327,0.1442160520052237,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.04677148915962652,1
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21541160679804994,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.00951413645493796,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.4256932568967014,1
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.042364590523769674,1
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.3274260465988832,1
CC(OC(=O)Nc1ccccc1)C,0.16182,1.0468050257363828,1
c1ccc(cc1)Nc1ccccc1,0.16546,0.39957687799119046,1
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.15088138979068927,1
Cc1ccc(c2c1cccc2)C,0.17283,0.14368749917136306,1
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.020268939200598496,1
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.4632575521540832,1
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,0.17563,0.26307095482632786,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.4242396853844175,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.031616115175867994,1
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.08118529460943061,1
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.16910207634610167,1
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.5923344240176047,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.1171259150385069,1
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08157821699215927,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.16889835619314295,1
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.5428266925258607,1
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,0.200175,0.0780132802865645,1
Nc1ccc(c(c1)N)O,0.20138,1.9760672030218895,1
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.036791889297855665,1
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.17247354062790787,1
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.17279764194135627,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.0051523323240041516,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.2266649040812373,1
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.3889237596843575,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.14118934221000953,1
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.8642094522619983,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06430354395190928,1
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.2460138158494776,1
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.23004424615920194,1
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.31183121631075367,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.17804621363074108,1
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.332030179459587,1
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.015136840603514414,1
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.17623271825645226,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.17568679838983547,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15209240263006019,1
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.08859444244722274,1
CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25
[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.029230690430281737,1
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.06489437227107174,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.05435038080668476,1
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,0.25917,0.07289219748870154,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.045228630751251844,1
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.04429643068450033,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.11063436333535125,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.864195109372932,1
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,0.28045,0.326984742341746,1
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.07090654737788459,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.10998721204910458,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.027360274484330736,1
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.06924709306744524,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.8950685424697046,1
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,0.30133,0.2501804647195122,1
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.043526987502530146,1
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.5744890364385022,1
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.048125076360843136,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.05235632970904802,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.16009310690897538,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.11945,0.14814814814814814
OC(=O)CCl,0.31747,0.1671151871942349,1
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,0.34563,0.19270607583833513,1
N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.26993051712987703,1
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.10499077478025709,1
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.48224036732567843,1
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.04012190755928847,1
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.08196210659292386,1
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.051118203192945126,1
NCCNc1cccc2c1cccc2,0.42415,0.48062761831185635,1
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05819218797884211,1
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.07205856883688595,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.6923188317779512,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.04852253482722704,1
CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.061611392287918516,1
CSC(=O)c1cccc2c1snn2,0.46082,0.6841455305610391,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.13550848235759821,1
Cc1cc(N)c(cc1C)C,0.46595,0.13860612331714822,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.15261865086149698,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.052471899619992095,1
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.040365094277215886,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.09678356438189871,1
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.04087513302969224,1
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.2573977051460968,1
OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.013941374646101169,1
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.5075472835013551,1
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.1579369235868818,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.08169257692890085,1
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.057904757941349944,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.2508956878129736,1
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,2.7378333403755764,1
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.32292487000815034,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.33736880263337077,1
COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.7970170741237582,1
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.037064996552743056,1
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.11047407307423077,1
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,0.52958,0.10505273244057638,1
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.13016999999999998,0.23076923076923078
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.01616796987547263,1
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.24037806116700672,1
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.27807881599856743,1
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.8611361228100273,1
Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.299490186232195,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.06141900609157883,1
NC1CCCCC1,0.5974349999999999,0.16869122618294258,1
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.4941147442894595,1
COc1cc(Cl)c(cc1Cl)OC,0.60371,0.1545937661767588,1
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.041958816899342014,1
OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5005268490775181,1
O=Cc1ccco1,0.62445,0.12487,0.1111111111111111
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.2503332503939969,1
CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.02500960746892452,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.12205709134262516,1
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.06361617379989579,1
COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.5841096283212404,1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.04644512982101082,1
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,0.66747,0.14074552608667681,1
CCCCOCC(OCC(O)C)C,0.67269,0.7448925410337572,1
CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07504630337361097,1
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.5716066577541087,1
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.08889078538826793,1
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.6409959245303145,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.04776601269281189,1
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.28726897553198094,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.7012778442128711,1
Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.4397569387597831,1
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.2524369291494625,1
ClCC[N+](C)(C)C.[Cl-],0.79079,2.2114081091282856,1
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.14386287661105182,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.25755109712128177,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.6420292083585597,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.7347553426962068,1
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.5422208204103196,1
CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.18971032223534873,1
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.031646097466502696,1
OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.0814568738572416,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.14492382354991246,1
COP(=O)OC,0.90869,0.1163372948750952,1
OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.9154563739636503,1
O=N(=O)c1cccc2c1cccc2,0.95283,0.3896724363306079,1
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.38098624299804523,1
ClCCP(=O)(O)O,0.9723550000000001,2.415446889200535,1
Oc1cccc2c1nccc2,0.98513,0.7990901464465562,1
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.9178210321755,1
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,1.01,0.15167422823485843,1
ClCC[N+](C)(C)C,1.0602,2.279841889180028,1
Clc1ccccc1,1.0661,0.08587760345100343,1
O=C1CCCCCN1,1.1047,0.3875358039131163,1
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.04573379643775025,1
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7955622523163041,1
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.020676050303422577,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.03916659697986967,1
Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.06552167575074479,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,1.9537855393202848,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.2682455873993468,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.7998668255808354,1
OC(=O)Cc1cccc2c1cccc2,1.2057,0.3441264032971345,1
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.965214018670024,1
CC1=CC(=O)CC(C1)(C)C,1.2952,0.1131559776714462,1
C[N]1(C)CCCCC1,1.3134,1.2054882989184301,1
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,2.3006685270787415,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.3698967426539189,1
Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.3395966131630982,1
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,1.4097,19.552865568086077,1
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.48996871387244556,1
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,1.3246275217550465,1
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.22682314364423445,1
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05485872407242003,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.510962006759911,1
c1ccc(cc1)c1ccccc1,1.6212,0.25004917540941873,1
NCC(c1ccc(cc1)O)O,1.6321,0.763129370142482,1
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.13670714482817245,1
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.2563923654242082,1
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,1.1164855772875812,1
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.764113504378649,1
COc1ccc(c(c1)OC)N,1.8018,1.1821769600464371,1
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,1.9605,0.06027845593690741,1
Clc1ccc(cc1)Cl,2.0408,0.07231350295657593,1
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,2.1469128859933164,1
c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.6041735123170521,1
ClCC[N](C)(C)C,2.2428,0.6547382064094504,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.0844484241335687,1
CC=Cc1ccc(cc1)OC,2.3212,1.0164585812387092,1
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.39127152258046005,1
COC(=O)c1ccccc1O,2.3661,0.47595539237820567,1
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,2.507,0.14272792191684947,1
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.7753663722121583,1
C=Cc1ccccc1,2.7365,0.5985692489804522,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.2312041070547178,1
CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565
Oc1ccccc1c1ccccc1,3.1197,0.6847627630978469,1
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.6823436744580118,1
C[N+]1(C)CCCCC1.[Cl-],3.1805,0.3452422769348818,1
CCc1ccccc1,3.29205,0.1206899946920461,1
CC(c1ccccc1)C,3.2988999999999997,0.15186257903462685,1
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.5074283553189385,1
CCCOC(=O)NCCCN(C)C,3.6119,0.13590977228782125,1
CCOP(=O)O,3.6347,0.01517916239248223,1
Oc1ccccc1,3.6552,0.47607938439063624,1
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.004121061936807558,1
CC1CCC(C(C1)O)C(C)C,3.7948,8.944123306619971,1
COc1ccc(cc1)N,3.8489,0.6065311188033274,1
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.2803383469734682,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.4754838301646156,1
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,0.9982324982068121,1
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.25198686562669265,1
Oc1ccc(nn1)O,4.4608,0.99911,0.1
S=c1sc2c([nH]1)cccc2,4.4843,0.11685692276229762,1
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.6002142403364729,1
CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13016999999999998,0.12
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.2634147048496456,1
OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406026,0.16666666666666666
CCOc1ccc(cc1N)NC(=O)C,6.101,0.7403481944990059,1
Nc1ccc(cc1)O,6.2863,0.7947444601921512,1
NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1
NC(=O)c1cnccn1,6.4088,0.08617861868365052,1
OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,1.2631044559026148,1
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,7.4653,0.3708051399423042,1
O=C1OC(=O)c2c1cccc2,8.0005,0.7191946668280782,1
CCCOC(=O)c1ccc(cc1)O,8.3241,1.5593988034815423,1
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,1.0111441770764438,1
O=C1CCCCC1,9.2722,0.24153253639350966,1
COC(=O)c1ccc(cc1)O,9.8589,0.663930513166199,1
COC(=O)c1ccccc1C(=O)OC,10.3,0.5358141091230644,1
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,13.07315,74.73900000000006,0.23076923076923078
OCCO,14.822,5.3945180903544765,1
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,22.6939250474709,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.18626027910642426,1
O=C1NS(=O)(=O)c2c1cccc2,19.663,0.20088345882784658,1
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,28.168388967981247,1
CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.83873574855164,1
OC(=O)c1ccccc1N,20.06,1.02206863040127,1
OCC(CO)O,74.739,1.2359643227930828,1