path: root/data/combined-cv.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0013256949622119727,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0016651169838136368,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.011177655078409487,1
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.048911153468458216,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.015673431840531892,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.0024055968139354584,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0003872005608077999,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0010281938554488118,1
CCSCCSP(=S)(OCC)OCC,0.00036443,0.0031857123201829984,1
CNC(=O)ON=CC(SC)(C)C,0.00052559,0.048676702040700716,1
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.19663123960711684,1
CCSCSP(=S)(OCC)OCC,0.00061449,0.000833087380536691,1
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3394560489313465,1
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00023878471503217986,1
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.5915467780579419,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.006810211870769872,1
CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0016027297178080409,1
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.000474144996915765,1
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.007284727000192782,1
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.10209707294282794,1
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.00950743899812471,1
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,0.0011546,0.004752783530343041,1
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,6.240058509303287e-05,0.625
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.004862125791750852,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.01272848084265041,1
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.1436976283211822,1
CCSCCSP(=O)(OC)OC,0.0015199,0.000843810750131057,1
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.0074692781583135725,1
COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.0023344044363854274,1
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.00219330189291048,1
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,0.001735715,0.0017196076009231797,1
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.008514092051115103,1
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.0002087548329594874,1
CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.003299645431958148,1
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,0.00194425,0.0020143710247334714,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.014130212225346979,1
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.007421163190711053,1
COP(=O)(SC)N,0.0020549,0.32686975597991175,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.008599103970165984,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.006226953399598135,1
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,0.0022907,0.011736440632139812,1
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0076397623343973636,1
S=C1NCCN1,0.0024472,0.8700068298681244,1
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.00040440532195588495,1
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.004966131230882334,1
C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.14662384480405752,1
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.06691554271741995,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.048408370628155103,1
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.04605306530301147,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.2530228410823333,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.033024789752444356,1
CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.1006183990667006,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.02324835624859495,1
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.013067571132986849,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.01702737277422357,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.1003905136708278,1
Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.11868912490120381,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.04824745927102927,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.00874579034717669,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.026551476994806377,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002499790726477004,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0046994079738164616,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.014052887933215791,1
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.019871878568418867,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.05689806609873522,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.008888961196783047,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.4193655175382834,1
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.005535904142441076,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.00914730720067219,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.06080482197222799,1
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.07149526202720871,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.06940291643582872,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.02110352327391748,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.004920232148789232,1
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.0053531458724221555,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.004928836184751161,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.0237544149065793,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.019776424459769452,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.01656714837148342,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.0476361414541629,1
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.0037767398986128737,1
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.00036850298033193655,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.018670394100004213,1
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.06993971285350462,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.04959851365590442,1
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.08360420535197528,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.0053864179991845295,1
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.20483635152194707,1
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.03630918352887816,1
CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.06345481449677945,1
CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.021314799504830784,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.06848237855881614,1
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.07580141426377905,1
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.018192563862906578,1
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.030129053812819197,1
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03740024117431609,1
CCCSP(=O)(SCCC)OCC,0.010069,0.012239556496400182,1
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.038274942065551015,1
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.24114233756442657,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.016511847302981244,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.03482970362412285,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0002292959719534936,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.12281327824391676,1
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0648896491245731,1
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.026819869452434184,1
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,0.012862,0.004239636609434808,1
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,1.3103442276911403,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.02515173772898091,1
CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.11337620636172581,1
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.07044883675706053,1
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.09038896177801285,1
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,1.4201104638681799,1
CCN(C(=O)SCC)C1CCCCC1,0.01393,0.1637094971395815,1
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.052364401039062904,1
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.013695451802738396,1
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,0.01425,0.12753835596438312,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.12426923563661679,1
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06519419550170291,1
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.06037968254378457,1
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.05674473010193558,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0030525301132065135,1
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.07648672894220068,1
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.05299445071745992,1
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.05976038045583072,1
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.1279473076510558,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.011266947490121013,1
CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.09456005347303233,1
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.0877536969078648,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.011133307740527188,1
N#Cc1c(Cl)cccc1Cl,0.0165685,0.07835025199246949,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.028007952247435894,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.002172216188722482,1
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.032850559015257706,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.07937722694698279,0.3076923076923077
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.028540454851763406,1
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.2448121299470774,1
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.0944847039982625,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.007130921476270174,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.026731194277271778,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11278481360348319,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.17703724711923066,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03471919259139461,1
ClC=C,0.020801,0.045958000000000006,0.14285714285714285
Clc1cccc(c1)c1ccccc1,0.021203,0.23322591988057662,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.01673172895185738,1
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.2052533974522454,1
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.0047136458758295675,1
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.07698977613299948,1
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.3627977428877979,1
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.6148326720757263,1
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.11659835420727983,1
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.0389848363641309,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.012683003380057267,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.10085113391523537,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.10576215176905492,1
CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.013287015321023797,1
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.029473298093290683,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.2214780319183428,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10638027419660342,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.050316374651973673,1
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.0880353148754688,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.007071037608874015,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.07150265077709765,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.25137010092137463,1
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,1.7574175288355434,1
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.008508266684841203,1
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.0223121709933489,1
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.13616685989138735,1
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.0676663511476331,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.015947177847531368,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.1446766215634559,1
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.017258929364652273,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.038405800947860204,1
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,0.028211,0.028210999999999983,1
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.04879363214984973,1
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,0.02889,0.026140150366013495,1
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.14837646978213873,1
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.010777716336569787,1
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.02958265326244864,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.7874696282154092,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05513762602100957,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.40712286413682425,1
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.0763709804986192,1
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.0847061467698462,1
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.03743570267858144,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.6981307592677698,1
CN1CN(C)CSC1=S,0.03266,0.057561024688675286,1
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,0.032697,0.06647860336529689,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.05319779479963586,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.055796662316287195,1
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.019969815313053807,1
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.03318937625432382,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.09524732085940302,1
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.04675133378507838,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003205443333311305,1
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.036101955216077876,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.07257568036547735,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.04755116865693465,1
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0019317165946268113,1
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03521871469117486,1
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.14122820178110387,1
CC(Cc1ccccc1)N,0.036981,0.2806768105575737,1
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.07049436282383191,1
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.04933604886865032,1
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.05022719951399867,1
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.0034921174957338597,1
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.6096139704004845,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06957440572418654,1
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.28041877908229246,1
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.038675,0.3298135504478184,0.42857142857142855
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.04709947199669047,1
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.05728763095427253,1
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.015613713394585008,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.11533128322369293,1
CNC(=S)S,0.040113,0.042124832750827935,1
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.013820796487015764,1
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,0.0414325,0.059414834718533226,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.04704002952159344,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.0025680263440382533,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.024668692486746004,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.0032046392460565298,1
Nc1n[nH]cn1,0.0446005,0.04204987250872471,0.2727272727272727
Nc1ncn[nH]1,0.0446005,0.04204987250872471,0.2727272727272727
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.15072530935954748,1
CCSC(=O)N1CCCCCC1,0.044874,0.12271869422025235,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04525651083360965,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.07264637704327732,1
S=C1NCCCN1,0.045617,6.3038,0.125
ClCC=CCl,0.045958,0.07420608230927381,0.14285714285714285
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.15639066792417952,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.046883495038157925,1
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06344773604156866,1
Cc1cccc(c1O)C,0.049114,0.2165295749354816,1
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.056651772229788,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.27381096381187453,1
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)CCCC2,0.0508,0.0539418859421651,0.11764705882352941
CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.058368478174964565,1
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.0451544459503357,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.030679574124057456,1
O=N(=O)c1ccc(c(c1)N)C,0.052579,0.2527905485909013,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.07875278334485752,1
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.025056709910227338,1
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.07264167394615283,1
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,0.06155286590252892,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.02456177304979273,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5776298808561321,1
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.1272207635530908,1
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.33148221710055276,1
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.032367399052604835,1
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.7582894135175174,1
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.1797579079237444,1
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.027043374950702744,1
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.0534905056365256,1
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.1374858357573797,1
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.5013448275944697,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.2655583180670471,1
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.06956949821859792,1
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.11327120894691388,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.01010952465943001,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.03636221417956393,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.021044538880212044,1
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.016991083513169893,1
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,0.06135,0.24686576244361327,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.12518396447783367,1
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.044532992248395256,1
CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.013562987100874077,1
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.050968394283231515,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.15065374027185452,1
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,0.062889,0.08922291015617623,1
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.11229542199312496,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.12474889604443357,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.010850071933786998,1
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04311589274981677,1
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.06983499732815486,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.07794450362937026,1
CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,0.013700999999999996,0.11538461538461539
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.04990201341868817,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.09666883573836946,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11822577560262015,1
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.15296827749856443,1
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.6592822660136698,1
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.38440305457631463,1
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.057476139233731106,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.1428533665730988,1
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.14796068079487337,1
Nc1ccc(cc1)Cl,0.072508,0.17494468126384538,1
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.17258713194270128,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.028168866359541144,1
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20643434587608972,1
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.23138893863325,1
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.07840740133487478,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09542622196726332,1
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.025211982621502822,1
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.4801984745947794,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.10212714039120113,1
NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.12282753342909995,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.1408897841601131,1
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.023014861241390974,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.019509342348745098,1
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,0.0827975,0.09120820541175852,1
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.04455499038648241,1
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.12254117091989798,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.1148759132503888,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.05767071605055378,1
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.02942797334316427,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.07785085723179364,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.06807351127420704,1
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.6780233355694847,1
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.15847371102769114,1
CCCN(C(=O)SCC)CCC,0.0897945,0.016283440985122764,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.14393963791143458,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.333568365804758,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.10513801664225397,1
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.039374926974406005,1
CNC(=O)ON=C(SC)C,0.092474,0.04408248592060167,1
NC(=O)c1c(Cl)cccc1Cl,0.092619,0.17677494087773862,1
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.20540187587900968,1
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.08040969607549583,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.15525761200750926,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.06520821629920553,1
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.0498238889526532,1
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.07890791550233842,1
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,0.10172,0.3454024852255698,0.11538461538461539
COP(=O)(NC(=O)C)SC,0.1023645,0.002336517915881827,1
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.5793947443673408,1
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.02826127404446732,1
[O-][N+](=O)c1cnc(n1C)C,0.10629,0.4321727995049707,1
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.11158496211838487,1
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.20315463110568607,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.47251185201133067,1
S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.027076543319787847,1
ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.04358738695355643,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.005221326635599275,1
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,0.1108605,0.09110908501858947,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.07000589236173488,1
Oc1ccc(c(c1)C)C,0.1146,0.24597693213596078,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.08421759441500878,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.08228631990037968,1
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.10848236653429426,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.44536613196402264,1
CNC(=O)O/N=C(\SC)/C,0.11837,0.06924562409892328,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.059723353173232956,1
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.2114468941953269,1
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.08493030834500154,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.20321175404469666,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.29639107460573455,1
c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.16345305860877363,1
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.252017522892532,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.11548226573327393,1
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,1.4984994797645517,1
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.44604309558497135,1
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.2625802165125763,1
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.135735,0.15289,1
O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.07091123061323612,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.1141000224735962,1
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.15516821975426845,1
OCC(CCl)O,0.14067559999999998,14.49700149043021,1
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.3389265622476747,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.13660513530329318,1
ClC(=C)Cl,0.14441,0.010111649638502713,0.1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.052877720107918885,1
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.10075330074887334,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,0.7701876369159575,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.07699993998855402,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.8026729593409413,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.027338877871913532,1
Cc1cccc2c1n1cnnc1s2,0.150605,0.2583348711393936,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.22399250093818054,1
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.055340269703244654,1
CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,0.13464656029769198,1
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.11585082175588145,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.050847810645436115,1
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.21740569749799113,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.007465919889678132,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.36458886480183417,1
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5049958406738252,1
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.15573428530224812,1
CC(OC(=O)Nc1ccccc1)C,0.16182,1.2038794826813126,1
c1ccc(cc1)Nc1ccccc1,0.16546,0.34214154497849186,1
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.10495846539939853,1
Cc1ccc(c2c1cccc2)C,0.17283,0.20065212533915003,1
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,0.17341,0.4191501641238604,1
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.1495836088149363,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.2545305073618732,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,1.1336101490021564,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.040032582610034013,1
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,0.17966,0.1487457875748487,1
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.6252990751401865,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10642915416664439,1
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08595887901173618,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.15567835942186406,1
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,0.5427855256778984,1
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,0.1752,0.4
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,0.50364,0.16666666666666666
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.09707150588929125,1
Nc1ccc(c(c1)N)O,0.20138,1.4562256171566648,1
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.045280907807383065,1
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.13785207944512576,1
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.16674362069652293,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.004310893390577039,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.11584321939060163,1
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.48432074444169504,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.11444463906789311,1
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.3679654268791726,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06340505986168649,1
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.26723279490757085,1
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.1735868657144906,1
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.40061581692956755,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.2208383183584409,1
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.19887387104852916,1
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.02804416739630823,1
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.1494808047305403,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.1756867983898355,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15325426728351224,1
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.10769710055647778,1
CC1OC(C)OC(OC(O1)C)C,0.2497,0.71759,0.25
[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.06925561625351073,0.5555555555555556
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.07647837984785612,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.09782662843119466,1
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.18293674689934017,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07969043541391148,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.04005266390325064,1
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.055779827077111925,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.1182193925380227,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.4023979292131557,1
OC(=O)C(Cl)(Cl)C,0.273385,0.40748941215818874,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.6953814394904266,1
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09927408401065535,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.11494204535315701,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.0224309463357269,1
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.10386523138524342,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.5879373772903014,1
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.03237758502851625,1
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.5387245381366738,1
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.05760403378897727,1
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,2.574489036438502,1
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.04696290381687956,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06174119226311679,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.31432215806248914,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.11944999999999997,0.14814814814814814
OC(=O)CCl,0.31747,0.16711518719423485,1
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600031,1
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,0.34563,0.34874764544447434,1
N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.3556361221730666,1
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.1265467049128216,1
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.47314070100080247,1
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.04119061527401321,1
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.09031046696084999,1
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.1289156533936465,1
NCCNc1cccc2c1cccc2,0.42415,0.5041505717401247,1
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05494724264264156,1
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.06255777987627306,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.8015791740632473,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.07689645205805669,1
CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.021799212026929166,1
CSC(=O)c1cccc2c1snn2,0.46082,0.2921698747527669,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16882237548986226,1
Cc1cc(N)c(cc1C)C,0.46595,0.10584602574432846,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.3098807099240806,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.03270697752233635,1
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.02422606420968877,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08370885626026489,1
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.06088089285660283,1
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.2195420020229526,1
OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.02233156647755098,1
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.5850132465767467,1
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.1579369235868818,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.08176658385983912,1
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.051215931949500394,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.17773381602953137,1
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,3.346952927678189,1
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.1592850202388702,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.3903993311226464,1
COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.8384453203050886,1
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.044433715744366484,1
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.2017279252684121,1
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,0.52958,0.12358461251658102,1
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,0.13017,0.23076923076923078
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.01802620124970752,1
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.42237555685565,1
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.3219772779610656,1
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,1.3886327455523073,1
Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.2804083362878233,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.06494950861999851,1
NC1CCCCC1,0.5974349999999999,0.21433100178807302,1
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.5429608670889106,1
COc1cc(Cl)c(cc1Cl)OC,0.60371,0.07919613263587906,1
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.07724717041159121,1
OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.5699732483940234,1
O=Cc1ccco1,0.62445,0.12487,0.1111111111111111
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.2610710991106925,1
CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.028774413345298757,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.1577332179726726,1
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.07620497526521675,1
COC(=O)c1ccc(cc1)C(=O)OC,0.64372,1.2884624080505191,1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.036861029336468266,1
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.1635769833258675,1
CCCOC(=O)NCCCN(C)C.Cl,0.66747,2.8880425961450746,1
CCCCOCC(OCC(O)C)C,0.67269,0.6023016576472656,1
CC1OC(C)OC(C1)OC(=O)C,0.71759,0.2085996500301516,1
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.06879792582835728,1
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.5903600808147756,1
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.10800361461285946,1
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.5850627837580527,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.03936403682289997,1
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2997583332849286,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.6395811977437235,1
Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.2935631716850155,1
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3130022353956828,1
ClCC[N+](C)(C)C.[Cl-],0.79079,4.885143286777227,1
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,0.1481599999999995,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.24953968467889315,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5013335136864707,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627948,1
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.3801164314656728,1
CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.1552558608623956,1
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.03943710192365588,1
OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.11232884148620186,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.219732563840245,1
COP(=O)OC,0.90869,0.06922203786330303,1
OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.1974258100920134,1
O=N(=O)c1cccc2c1cccc2,0.95283,0.39440545036679536,1
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.26616781257634764,1
ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1
Oc1cccc2c1nccc2,0.98513,0.944144644167336,1
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,2.1845204370536457,1
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,1.01,0.18076645608408032,1
ClCC[N+](C)(C)C,1.0602,2.278336097399379,1
Clc1ccccc1,1.0661,0.07309524260747297,1
O=C1CCCCCN1,1.1047,0.32229991005045816,1
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.10185001505164672,1
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7054494590371179,1
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,0.016064956420567343,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.03945721630080327,1
Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.04838453786228862,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.558920251480791,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,1.0311764773695973,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.9517713195122869,1
OC(=O)Cc1cccc2c1cccc2,1.2057,0.2898151330802695,1
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,0.947536350287709,1
CC1=CC(=O)CC(C1)(C)C,1.2952,0.1131559776714462,1
C[N]1(C)CCCCC1,1.3134,1.2054882989184272,1
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,1.1070929244515704,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.27596947611718897,1
Oc1ccc(c(c1)C(C)(C)C)O,1.3537,0.3302011007099653,1
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.18269239456732794,1
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,1.4097,4.66309574187792,1
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.5475053703148323,1
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,1.19078952928514,1
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.2632953576124685,0.3125
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.06103298628515611,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.3364574595300736,1
c1ccc(cc1)c1ccccc1,1.6212,0.17615942353720057,1
NCC(c1ccc(cc1)O)O,1.6321,0.5923856917698849,1
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.1372023757478525,1
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.36928732827264665,1
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,1.7985,0.8720996824403675,1
COc1ccc(c(c1)OC)N,1.8018,1.7238078171346856,1
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,1.9137,0.39774521824125936,1
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.08697616184469983,1
Clc1ccc(cc1)Cl,2.0408,0.06374335438397329,1
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,3.47150991350572,1
c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.3675910983305166,1
ClCC[N](C)(C)C,2.2428,0.7656044000783344,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.08509085671419739,1
CC=Cc1ccc(cc1)OC,2.3212,0.9451726792585206,1
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.22033235150017733,1
COC(=O)c1ccccc1O,2.3661,1.4771718460546608,1
CCOC(=O)C=C,2.4771,0.183806556992341,1
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.13815791804834107,1
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.5971845115967703,1
C=Cc1ccccc1,2.7365,0.37577606726866863,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.3466419024720839,1
CC(=C)C(=O)O,2.8807,9.313199999999998,0.14285714285714285
CN(NC(=O)CCC(=O)O)C,3.0343,0.49949,0.13043478260869565
Oc1ccccc1c1ccccc1,3.1197,0.6935630327006294,1
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,1.5398255822598488,1
C[N+]1(C)CCCCC1.[Cl-],3.1805,0.42824624111805554,1
CCc1ccccc1,3.29205,0.12214402534200347,1
CC(c1ccccc1)C,3.2988999999999997,0.16350124244576295,1
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,1.3837642554197285,1
CCCOC(=O)NCCCN(C)C,3.6119,0.7995598959039829,1
CCOP(=O)O,3.6347,0.017372030330823008,1
Oc1ccccc1,3.6552,0.7307613484688117,1
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.0044552770310519515,1
CC1CCC(C(C1)O)C(C)C,3.7948,8.900107006796395,1
COc1ccc(cc1)N,3.8489,0.730848069456594,1
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,1.2122077026918385,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.331860755078258,1
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,1.5880951010398416,1
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.2224070954460962,1
Oc1ccc(nn1)O,4.4608,0.99911,0.1
S=c1sc2c([nH]1)cccc2,4.4843,0.07222458435399681,1
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,0.5924316874068799,1
CNC(=N[N](=O)[O])NCC1COCC1,4.9008,0.13017,0.12
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.2484449827798134,1
OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666
CCOc1ccc(cc1N)NC(=O)C,6.101,0.5180080318003157,1
Nc1ccc(cc1)O,6.2863,0.9867697053880642,1
NC(=S)NNC(=S)N,6.3038,0.009103354136383681,1
NC(=O)c1cnccn1,6.4088,0.08617861868365057,1
OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,1.2330759884995215,1
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.7698070145861168,1
ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.49841116488313375,1
O=C1OC(=O)c2c1cccc2,8.0005,0.9151765995105839,1
CCCOC(=O)c1ccc(cc1)O,8.3241,2.95845847977303,1
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.7185658779034559,1
O=C1CCCCC1,9.2722,0.2378628917431664,1
OC(=O)C=CC(=O)O,9.3132,2.880700000000001,0.14285714285714285
COC(=O)c1ccc(cc1)O,9.8589,1.1386534488588607,1
COC(=O)c1ccccc1C(=O)OC,10.3,0.916674173950007,1
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,10.508,0.33751,0.6216216216216216
OCC(C1OC(=O)C(=C1O)O)O,13.07315,9.165234699656954,1
OCCO,14.822,12.136574449142156,1
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,1.3648967676120518,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.13111496023516397,1
O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2160942139151245,1
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,1.3648967676120518,1
CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.9367228432191498,1
OC(=O)c1ccccc1N,20.06,1.0639519022761117,1
OCC(CO)O,74.739,1.1970876762413112,1