path: root/paper/data/combined-cv.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,0.0014218133641616987,0.625
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,0.0012794179116857743,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,0.0006312904946719587,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,0.034974567888840846,1
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.02698619904377642,1
CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,0.0029396972764529202,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00019068711849574906,0.0034018170593390737,1
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,0.03094282625719898,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,0.0014370243329576793,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.01497899097540358,1
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,0.018693951262222713,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,0.0009393540815108845,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,0.0034018170593390737,1
CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,0.0032087834044491653,1
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00039379451256272755,0.0009393540815108845,1
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,0.0006312904946719587,1
CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,0.03526134931259953,1
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,0.03401894999785191,1
CCSCSP(=S)(OCC)OCC,0.0006144925475253195,0.0015689457511481922,1
CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0015930132454562913,1
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,1.1513016524808917,1
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000634488903569986,0.0005835576184954016,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,0.043153175434619336,1
CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,0.0029396972764529202,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,0.012277367120843022,1
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0008437853335108407,0.0008952202189140214,1
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,0.3621072701107427,1
CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,0.011977939066676562,1
CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,0.001392123295168118,1
CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,0.01634116998391423,1
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,0.025384429146594292,1
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,0.0009918273033473258,0.0020195689898693642,1
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,0.09921198034267042,1
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,0.0011109849279118543,0.0018866442387745258,1
COP(=O)(SCCS(=O)(=O)CC)OC,0.0011437981092748413,0.0012462691090840692,1
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,0.0011546496256700967,0.0021478186033654857,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012166633663470796,0.017372736621606367,1
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,0.0005942117597564336,1
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,6.239999085601705e-05,0.625
CCOP(=O)(N1CCSC1=O)SC(CC)C,0.001341107599716744,0.01204374051145044,1
COP(=O)(SC)N,0.0013817128392583306,0.33442367385922134,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.001414591694222218,0.01480091228679537,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,0.020357599749119566,1
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,0.11305876392072264,1
CCSCCSP(=O)(OC)OC,0.001519854088965729,0.0009444327450089038,1
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,0.008340344661164758,1
COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015614663384413926,0.02855485815997305,1
COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,0.019128379067914394,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,0.009022712543242823,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.012452573244964524,1
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,0.013846742083373052,1
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,0.00013082348029644925,1
CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,0.002248599256352105,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.001988416717024977,0.011949513448740262,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0019946243391447357,0.016643996746722955,1
CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,0.01114229082863414,1
COP(=O)(SC)N,0.0020548549325897737,0.33442367385922134,1
CCCSP(=O)(SCCC)OCC,0.002063225311384027,0.004637753717447314,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,0.011073447351926287,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,0.01194888189741255,1
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,0.002290749011702154,0.01125080791253125,1
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.002381932321850521,0.008233311333722891,1
S=C1NCCN1,0.0024471862937206963,0.1028640018189016,1
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,0.0024795682583683147,0.0020195689898693642,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.00964124005965057,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,0.00964124005965057,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.002596303652874617,0.20819551253516297,1
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,0.001110815102353126,1
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,0.0027774623197796356,0.0016355023479626871,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,0.012867798419937399,1
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,0.007851952924790793,1
C1CCN2C(C1)C1CCCCN1CC2,0.002933359023382885,0.19425171774419603,1
C1CCN2C(C1)C1CCCCN1CC2,0.002984821462389602,0.1549258324104941,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,0.02511976746876867,1
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033027779077186826,0.04258949053140572,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.01194888189741255,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0035601567181414275,0.007466085017812861,1
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838244976124515,0.07694918518284904,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.003608862040355308,0.2852919932509755,1
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,0.04457170010150825,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.003907559846623587,0.09156997000962404,1
CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,0.08968357544503174,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0041125115079416845,0.022792432288964708,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,0.011073447351926287,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,0.020459303699418275,1
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.019916396281095625,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00416761352299651,0.011073447351926287,1
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.034753601670754815,1
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.027041195785532685,1
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,0.12718506389486406,1
Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,0.31356490536288883,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,0.034342832130992346,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,0.0018870676558296706,1
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,0.01194888189741255,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.004898276703964497,0.012215934999635499,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,0.013579132085509897,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,0.008370828170108842,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,0.028969815332537945,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,0.008927560449046905,1
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,0.0031029291827278202,1
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,0.02498552169568395,1
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.0019642241382633774,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,0.011073447351926287,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.007139222358353881,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.005493362006308507,0.016722640185006663,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.1536898021522977,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,0.1562686252062576,1
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,0.008370828170108842,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,0.05202092805434199,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,0.05029432604141614,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,0.05060086507650378,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.03675874806038504,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,0.2672054856199581,1
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,0.017422784587449506,1
COP(=O)(SC)N,0.006377136181192296,0.33442367385922134,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006399377704543392,0.03380755287596103,1
CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,0.005075504695397763,1
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,0.011073447351926287,1
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,0.07218409438237827,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,0.06339245177977164,1
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.05472978349709951,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,0.01923940928152079,1
CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,0.036341284639957824,1
CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,0.0034018170593390737,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.05368556487660718,1
CSc1ccc(cc1C)OP(=S)(OC)OC,0.007095942829084915,0.00964124005965057,1
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176254993963305,0.35851467476737114,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,0.00036386924695734017,1
S=C1NCCN1,0.00724367142941326,0.1028640018189016,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,0.09848470718294207,1
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,0.27349694800258606,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.05192051124148076,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,0.015872285245794083,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.0135847101618635,1
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,0.01679270358592001,1
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,0.00038395497183535377,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,0.023715894144774607,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,0.060687914488021834,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.020367652110695248,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,0.043234794638137425,1
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,0.05297844739133817,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008385443694386083,0.04319062832350276,1
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,0.023715894144774607,1
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.008583378006954733,0.017244476111998752,1
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,0.102957030662423,1
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,0.11151045292283462,0.4074074074074074
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.00913621053742932,0.051596683516273174,1
CCCN(C(=O)SCc1ccccc1)CCC,0.009149216533940492,0.07936016289079004,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,0.3058322031788613,1
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,0.023420014304830983,1
CON(C(=O)Nc1ccc(cc1)Cl)C,0.00931754394759366,0.04327784599272855,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,0.10602678152830673,1
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.009498211030948741,0.01628204746038644,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.009625729959721526,0.03360318733595453,1
COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,0.030641286118982685,1
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,0.009826009376979397,1
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.009892243396986886,0.06554310510256599,1
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.009906758425540224,0.01953854834171629,1
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.009909494556264633,0.06380780596868028,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.017223073095094944,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,0.07816579105343396,1
OCC(CCl)O,0.009951195933270719,8.18897175780498,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,0.04188056937044515,1
CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.007260057210269471,1
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,0.10365462498638998,1
COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.024813902049782052,1
COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,0.024813902049782052,1
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,0.12913282716460453,1
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010655682947629983,0.21208880713068504,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,0.027254476379320505,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,0.04161641779803941,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,0.05759405368015889,1
CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.0060229627834060846,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264301100355506,0.012923335664014797,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,0.08349876089402122,1
CNC(=O)CSP(=S)(OC)OC,0.011450010084732691,0.012794716153570413,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.15137022050268478,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.143812768795011,1
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,0.018791316556032868,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,0.00036386924695734017,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,0.054451504972635976,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,0.06894214569190218,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,0.05298278025145332,1
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,0.027097912477256368,1
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,0.012734890360905185,0.019305450727286316,1
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,0.004182757927211324,1
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,0.7046634001865686,1
CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,0.07921931623605762,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,0.03653238913423377,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,0.05900731758603697,1
COP(=O)(NC(=O)C)SC,0.013648831720059621,0.01603420284847195,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691057325028715,0.08721751069244073,1
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701160159437661,0.03738986432484401,1
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,0.045144130422190586,1
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,0.9171968702966398,1
CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,0.0635433548789227,1
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.06747705209462423,1
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409010160197152,0.06064324783216236,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014105593115928905,0.10857811869982233,1
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,0.014249578440471417,0.10151914399441331,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,0.04331377020795739,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,0.15891148422161222,1
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,0.12913282716460453,1
N#Cc1c(Cl)cccc1Cl,0.014533918736325764,0.08170904638795044,1
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,0.0008687145669203877,1
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,0.06701642332516593,1
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,0.043118381206081816,1
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.014960133059978587,0.03591110528319521,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.07089396189028405,1
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,0.08223009030815089,1
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,0.04198917544443029,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,0.03914579999970951,1
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,0.046420554340929926,1
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,0.07596715525228381,1
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,0.20819551253516297,1
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,0.10910993361405372,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.033295448823770106,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.09987678658093127,1
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,0.14199505491303127,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.013579132085509897,1
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,0.0507760144199629,1
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01707930849394068,0.00028693011525711496,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.013006855002501155,1
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.048587566189001355,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.16793286430045296,1
CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.25122749958492463,1
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,0.2688602203826675,1
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,0.04116692662855389,1
N#Cc1c(Cl)cccc1Cl,0.0186034162597095,0.09362570930859937,1
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,0.14587700628362912,1
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,0.011024013658939326,1
CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,0.07921931623605762,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,0.030626742070780578,1
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.04165007467236668,1
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,0.021113366139126708,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,0.07762178550268999,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05960631504385691,1
OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.06346773142597349,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,0.08721751069244073,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,0.15366918020134765,1
CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,0.007022624901791193,1
ClC=C,0.020800592400871575,0.04595842510750215,0.14285714285714285
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,0.10910993361405372,1
Clc1cccc(c1)c1ccccc1,0.021202965065040626,0.13009825979015374,1
CN1CN(C)CSC1=S,0.022184384932566064,0.05143501540726455,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.033050819536401606,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,0.14263910849947523,1
OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,0.04097134152841404,1
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,0.12539808663217103,1
CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,0.027408561103509445,1
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14507030195358356,1
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,0.9676223412028344,1
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,0.4421518817692824,1
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,0.08799294295544582,1
CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,0.023199124921492648,1
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,0.02121434089596425,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04429754960600537,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,0.14478308433451992,1
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,0.021707289602534444,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,0.06836698901333005,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.10030552885026119,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,0.13729423490475642,1
CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,0.024182292204448317,1
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,0.07402452017139158,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026675554368592185,0.02013792188022764,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.02679478797527864,0.046797017478298335,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,0.10298053181047498,1
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026942980220700186,0.07895997963188385,1
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,0.558940736971508,1
CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,0.02814269771044187,1
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,0.01939274876574121,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,0.016213422691065498,1
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,0.0817358759734112,1
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,0.14450417327731357,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,0.019431401179377007,1
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167056356499628,0.01657291399146401,1
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,0.06462052763667345,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.02821118623185781,0.10857811869982233,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,0.07944134555128374,1
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,0.055364745981801994,1
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,0.05869546609799135,1
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,0.012656906925039336,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,0.015746986073988292,1
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,0.028877084613265123,0.0022907490117021535,0.20238095238095238
N#Cc1cc(Br)c(c(c1)Br)O,0.028889958940868102,0.036947076319497126,1
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.13407963594673467,1
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164453292198207,0.015479254307699006,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.02921233570136655,0.07619243803311933,1
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,0.05714513450842352,1
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029465850912223458,0.05807349906709352,1
Nc1n[nH]cn1,0.029733601205328832,0.042049662082769036,0.2727272727272727
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,0.7349282276874579,1
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030226952270055448,0.14853625939827544,1
CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,0.052029910797683425,1
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.030365547751564796,0.04860032343819596,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.03036860603978392,0.04120360138919732,1
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507347552487064,0.5473869319708509,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.03073999756536866,0.0168735264811073,1
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,0.026593616679335002,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,0.24608427091801371,1
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,0.03561255473876881,1
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.03185425122707191,0.04655895302624533,1
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,0.07026663535161724,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.03210675757919814,0.09640323913286399,1
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032154821211279785,0.07351158254926493,1
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.03224060518839999,0.11241236083791278,0.10810810810810811
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,0.028342965522937247,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,0.42156125408141487,1
CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1
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,0.03269690443692089,0.12862257019212,1
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.03315774835702259,0.017722336281145168,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.18996129431743372,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,0.04900048298881555,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,0.04693645636437956,1
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,0.16793514728653292,1
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.03385342347822937,0.10857811869982233,1
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.03385434330908588,0.03999277860738707,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,0.08410265973865252,1
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,0.06779996390642057,1
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.03408246361134649,0.056616345813375844,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,0.07913702747112562,1
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,0.32963878644864847,0.42857142857142855
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,0.06034262025387581,1
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034818667907167616,0.030963599852862136,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,0.23922425558098437,1
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,0.0028959670740657155,1
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.03578732146400678,0.05428588647784607,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,0.0681906147697324,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,0.04692561833297489,1
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,0.047490155350518225,1
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.0369041241749624,0.14271941307426342,1
CC(Cc1ccccc1)N,0.036980547196719206,0.1383071475607304,1
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,0.06917897069352194,1
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,0.14694818194557713,1
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,0.2687854579582351,1
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,0.003947387860828739,1
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,0.15771531798304803,1
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,0.12937755361522535,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,0.017916585548049518,1
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.025608931320986156,1
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,0.10092531552039558,1
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,0.009533681952914956,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03990998658130422,0.09428444360947194,1
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039947970982482275,0.06756139796521358,1
CNC(=S)S,0.04011276528748593,0.055889921503454794,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042042788372036,0.14423663839522555,1
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.04049199977868229,0.013123381063449912,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.04095937862019833,0.0520426556409229,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03101114141686048,1
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,0.005254440579764089,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,0.10474606679531039,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.02137860199550009,1
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,0.017607383250018305,1
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.04200781934177246,0.08272377649064482,1
CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04250965492362519,0.060687914488021834,1
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,0.04484975320989537,1
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,0.03101114141686048,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,0.08305408428735889,1
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917075351131324,0.11500417228402214,1
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,0.32963878644864847,0.42857142857142855
S=C1NCCCN1,0.04303491887745652,0.013843826474382414,1
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148047046675374,0.05035795195547215,1
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04326105065224025,0.008362846917186934,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,0.12785635803715648,1
Nc1ncn[nH]1,0.04460040180799325,0.042049662082769036,0.2727272727272727
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.04460661819584039,0.03222668255774988,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.11984363339466098,1
CCSC(=O)N1CCCCCC1,0.04487396262663614,0.0674393124471613,1
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,0.01978012974291905,1
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,0.12814432090874833,1
ClCC=CCl,0.045958425107502164,0.020800592400871572,0.14285714285714285
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,0.13549038572812314,1
Nc1ccc(cc1)Cl,0.047032433723070206,0.18361498193404419,1
CCCN(C(=O)SCC)CCC,0.047538995974292175,0.03231666295357693,1
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.04762340359884257,0.08721751069244073,1
CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.03890835518730275,1
S=C1NCCCN1,0.04819910832192538,0.013843826474382414,1
CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.04331377020795739,1
Cc1cccc(c1O)C,0.04911414454620167,0.25122554015626974,1
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813316199071624,0.07230599259525354,1
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,0.04982487508940451,0.1722962430290261,1
CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,0.03027061366730548,1
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,0.19492200103766277,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,0.10208585777687137,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,0.02261325719862112,1
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,0.11190017893703338,1
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.05079984353648191,0.053941765550951655,0.11764705882352941
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,0.03602454025477674,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.03602454025477674,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.054611602947941554,1
CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,0.0778264984093653,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.07395889559292834,1
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,0.06722824407685239,1
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,0.03602454025477674,1
O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,0.22402691528565083,1
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,0.09049118545197148,1
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326004956767166,0.03794754117008268,1
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352320292409515,0.0645264280345271,1
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,0.05644161644026265,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.019176634380673414,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.30362184184365276,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,0.15407527700390677,1
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055204779037407746,0.186848969258529,1
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.20461649895602257,1
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.028872253041882734,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,0.026489557558876053,1
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,0.10425225781099558,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,0.24111855236121182,1
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.05611797964648073,0.21978363812693485,1
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.05632150550177753,0.0126188830300113,1
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,0.047374255673794156,1
CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,0.06685758904726949,1
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,0.07321730385685384,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,0.08823825917757558,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.07955524614517077,1
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,0.06413029578988182,1
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,0.8644625103771973,1
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,0.0733243982471679,1
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.05846135558242613,0.047500388629521745,1
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.05932124091140686,0.07528051740350367,1
Nc1n[nH]cn1,0.059467202410657664,0.042049662082769036,0.2727272727272727
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.01695755720477578,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.028551020286732454,1
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,0.09289647796203974,1
CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,0.013701160159437665,0.11538461538461539
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.09289647796203974,1
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,0.06134969850332702,0.18835039966107628,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0616311129759049,0.06290623779987833,1
CNC(=O)ON=C(SC)C,0.061648442359631114,0.020019468411940664,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,0.04547266109787749,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,0.06886154953419707,1
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062140866929396014,0.23793955635016453,1
CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,0.03210078098954097,1
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,0.12314474995874793,1
Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.06269313377509025,0.029112705155716952,0.10416666666666667
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,0.052741117655533944,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.06332505687516009,0.15319090542803218,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.06336648858092589,0.2009430958791048,1
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,0.007268854919151466,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,0.05152334138082678,1
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,0.19918021134354338,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,0.6484736290157593,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,0.06532519308478073,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,0.17678677136859147,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,0.05921475394254172,1
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.06493710428214157,0.015942173623299506,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,0.05286631638058653,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,0.04247781166837751,1
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.09306700536140901,1
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,0.0852179108472748,1
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,0.0767295442612898,1
CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,0.13345614868935765,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,0.05286631638058653,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.11750268224676094,1
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,0.10822472760447657,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.25518897842008476,1
CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,0.013701160159437665,0.11538461538461539
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,0.35915435645836064,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,0.02658541539960583,1
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.07172655770478076,0.20222775129603407,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,0.06217697904984631,1
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,0.37000179744555806,1
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,0.31053460388440923,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,0.03935031057771622,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.07390850442771738,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.05990809332390995,1
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.16009035449920442,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,0.16636976770957124,1
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,0.3352032975296077,1
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,0.055676398132991405,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,0.09032237501386235,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.06594162430630518,1
CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,0.12181893049236775,1
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,0.02837256498884179,1
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,0.4789486600597755,1
NC(=N)NCCCCCCCCNC(=N)N,0.08102032708037427,0.2959746109899016,1
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,0.21672697643629135,1
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.08212099927021806,0.017595171727997856,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,0.0611989580609177,1
ClCCP(=O)(O)O,0.08304843107672291,2.424380344082731,1
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,0.15841056524633793,1
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,0.011938651697814882,1
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,0.17738314568013785,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,0.21959456105712238,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06216876566048836,1
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603044408485085,0.08133431394836685,1
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,0.029262026512538307,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.08701831648543702,0.10401259406145555,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.08766124641710438,0.1664019969917766,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,0.02087282021134488,1
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,1.3357335474250853,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,0.09458038139224523,1
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,0.15753779629122847,1
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,0.06602590336420336,1
Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,0.10982169517930987,1
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,0.042908725101945995,1
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,0.11110252941847366,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.11334998639980184,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.04994324105131357,1
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.09210345974638111,0.0127703526163709,1
NC(=O)c1c(Cl)cccc1Cl,0.09261856560930491,0.11495532711221508,1
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.09281779032399287,0.1584749483368686,1
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.09303171987631087,0.10818304574151816,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,0.23311870284543604,1
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,0.0431096794497545,1
OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,0.0596687595644816,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.09643315995145703,0.16643101472065308,1
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0973945952590747,0.11879102876531308,1
Nc1ccc(cc1)Cl,0.09798423692306293,0.18636555783036246,1
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,0.09346150569723749,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,0.5022089453626634,1
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,0.3976348891342203,1
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,0.10172294366080416,0.3945818999004983,1
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.1034404543369562,0.17566048716063784,1
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391366164191661,0.048327010230331986,1
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10393824312956665,0.1243653010335676,1
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573252781458294,0.07439706043879453,1
[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,0.19401311372646204,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,0.21225805280325383,1
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,0.06648436472564069,1
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,0.061062681077149544,1
S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,0.017281371487307694,1
ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,0.09496861063144992,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,0.043173870512644,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.04678204170857044,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.037382248593410286,1
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,0.03983577416044405,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.0793295655760358,1
Oc1ccc(c(c1)C)C,0.1145996706078039,0.11410846546983064,1
N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,0.06515502205741146,1
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,0.115769562707734,0.1353589335978793,1
CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.043902127532966045,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727460798675288,0.49714109722368416,1
CNC(=O)O/N=C(\SC)/C,0.11836501403389492,0.027383715681877,1
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,0.09933213815884388,1
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,0.3465603274803372,1
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11857948837239812,0.15289185096526228,1
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,0.06759688882241817,1
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,0.1639515356772961,1
CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,0.13288110687759513,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,0.01578324760281871,1
CNC(=O)ON=C(SC)C,0.12329688471926223,0.024637179457617557,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,0.022377478984048814,1
c1coc(c1)c1nc2c([nH]1)cccc2,0.12486833177320307,0.06283286902314578,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.1252316956521325,0.17628948629366487,1
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,0.11980652421596152,1
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,0.042874763652812176,1
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.22358836955729258,1
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,0.042877873409045086,1
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,0.05872275009746561,1
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,0.21225805280325383,1
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,0.0664943030028045,0.10344827586206896
CCCN(C(=O)SCC)CCC,0.13205276659525605,0.025649453338359905,1
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.020586813499091246,1
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,0.09513382772182304,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.8946497962290012,1
O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,0.08999508813305773,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.1372145060102149,0.2884147588603236,1
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,0.36134549162412616,1
Cc1cccc2c1n1cnnc1s2,0.1373938645607217,0.4649462320529616,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,0.08194730919474813,1
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,0.02334539398625156,1
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.07115407630403497,1
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,0.2090948708768445,0.5862068965517241
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.04327585927626025,1
CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,0.09113750740767616,1
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,0.2135515487520386,1
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.1413788142745837,0.10756688196876787,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,0.26729546067178,1
ClC(=C)Cl,0.14441434207714035,0.010177007878307786,0.1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,0.04660628941940032,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,0.4056883000934699,1
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,0.2239202257852629,1
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,0.05205345386490815,1
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,0.2857188922342546,1
c1ccc(cc1)Nc1ccccc1,0.14773454395291782,0.20378273649665343,1
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,0.7514525775875477,1
c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.04999034581341369,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.48891072826169246,1
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,0.07089396189028405,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.24009429524650522,1
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,0.07528095892566167,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,0.22465071517314014,1
CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225,0.13464708317401125,1
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,0.08718428281810346,1
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15431812608561873,0.18865576740539436,1
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,0.23311870284543604,1
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,0.019604411057235267,1
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,0.014323208545850756,1
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.19454416629038565,1
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,0.18455943460404955,1
CC(OC(=O)Nc1ccccc1)C,0.16181616210899355,0.4576296267631658,1
Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.4344528846227351,1
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593276232681306,0.06064270880188062,1
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,0.41085861196208356,1
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,0.04724600485885422,1
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,0.0828914722158967,1
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.07890908052701984,1
Cc1ccc(c2c1cccc2)C,0.1728291127183792,0.12707622740780478,1
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.024541035827570765,1
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1734054330003024,0.32766976057445574,1
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1751969016077557,0.15654611790372291,0.4
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,0.25559916952159206,1
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563456769307506,0.2542481616501888,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563456769307506,0.26463567647786024,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,0.08322210554037121,1
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.1767583631976715,0.777859424387322,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.15669364902191532,1
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,0.05298126176351619,1
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901230859828976,0.02537036919235666,1
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,0.11870027623897902,1
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,0.014790752702768572,1
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,0.6560215843907876,1
c1ccc(cc1)Nc1ccccc1,0.1831908345016181,0.2623047551120752,1
CN1CN(C)CSC1=S,0.18486987933542975,0.02964017440587401,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.0688130158812099,1
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.1866762157041476,0.11487634907046192,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.13616466229510565,1
COP(=O)(NC(=O)C)SC,0.1910836440808347,0.01603420284847195,1
N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244308898713228,0.4221312557184933,1
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.19351406453661255,0.057013512580576416,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484459853450517,0.16294718993200522,1
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,0.17519690160775567,0.4
OC(=O)C(Cl)(Cl)C,0.1970361896096669,0.42676977936996974,0.125
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19816672003956992,0.503640251987437,0.16666666666666666
c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,0.07124290059304189,1
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.20057118462494436,0.08323848349319968,1
Nc1ccc(c(c1)N)O,0.2013846888993215,0.8190054209287416,1
C=Cc1ccccc1,0.20163396483810905,0.4669300291718144,1
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2021971466240455,0.050901264305063164,1
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,0.3857400812695065,1
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427010160523304,0.19465114260586,1
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20493941143914957,0.017923200540319623,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,0.13665038085545952,1
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,0.17555052706620422,1
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,0.002847075141623806,1
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,0.7987528952107646,1
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.07219258757735694,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.057817340618821475,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,0.0986751773034067,1
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,0.2272789169439581,1
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,0.5127318005761181,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.2255879747532767,0.06819037903102541,1
CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,0.05128012589016116,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093421710838027,0.09605024222468138,1
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23278744254805916,0.31163505026311,1
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23425888009292972,0.15238507364192602,1
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.2389478027971563,0.253664493846163,1
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,0.25672688702175106,0.18181818181818182
CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.0540412050930721,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.2948426093660432,0.25
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,0.07857893254252615,1
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,0.171834951313278,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.3714104972948829,1
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968092026794356,0.07242815295555487,1
CC1OC(C)OC(OC(O1)C)C,0.249701719945447,0.7175892491582392,0.25
[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,0.03648895915666588,1
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,0.07996202101917224,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.07402684850899094,1
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25962686686321285,0.058384643171399436,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,0.1149002721824295,1
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,0.0723832343431398,1
OCC(CCl)O,0.27139624684320934,8.18897175780498,1
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,0.18075913870978183,1
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.2782339965161208,0.09605024222468138,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.2804534946915948,0.6913408558790916,1
OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.041836193207807806,1
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,0.03936504164521463,1
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,0.07235320420788187,1
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,0.0672060941474649,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.02307472490573678,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,0.3350153436602428,1
CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.12885391431706575,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,0.4021371024540237,1
CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,0.11663521010507076,1
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012414094866885,0.03664917430602502,1
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,0.4908814012760744,1
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.3033262936121485,0.08329374437288468,1
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,0.1275872230209465,1
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.3057757345866624,2.5745022532058908,1
CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,0.06817593429629851,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,0.10672040100126456,1
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323206744613685,0.21419826576830403,1
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.15407527700390677,1
OC(=O)CCl,0.317470328693963,0.38399352507880175,1
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,0.07976114599708196,1
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.3315102548955885,0.15393856181627197,1
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,0.07976114599708196,1
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,7.376190802377752,1
OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,0.04146720868611565,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,0.09371047325644374,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,0.1283708489726044,1
OC(=O)C(Cl)(Cl)C,0.3497269961122948,0.42676977936996974,0.125
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,0.1949888828070151,1
N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,0.2989014799552515,1
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,0.12070782067019675,1
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678012132205545,0.23474791298621292,1
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,0.24365961404385508,1
Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,0.1923581389323803,1
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.17187893661334366,1
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,0.07959376639892965,1
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,0.06307401130325499,1
COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,0.11674597711463099,1
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,0.2948426093660432,0.25
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448424715427566,0.09988973974944607,1
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.394944816927872,0.055871495745498795,1
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,0.18977813725506376,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,0.14297640125707387,1
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,0.07091709112656906,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,0.08300342479617458,1
NCCNc1cccc2c1cccc2,0.4241543329029509,0.2252360875684565,1
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06014092276203531,1
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.13385739744024536,1
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,0.18118444726245583,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.1779144876306056,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,0.07230910035578181,1
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.04034944223996247,1
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,0.17957314863237633,1
CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,0.030069785449812297,1
CSC(=O)c1cccc2c1snn2,0.4608228380460223,1.504300581444509,1
Cc1cc(N)c(cc1C)C,0.46595489467866197,0.053899581356752935,1
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,0.30055949596754833,1
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,0.06702828193704673,1
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,0.08241832742445686,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.0740572717714695,1
ClCC[N+](C)(C)C.[Cl-],0.47447507557122687,2.3396956191028,1
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,0.07406861996239202,1
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48316627385722294,0.06345349249676542,1
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.4930161419173511,0.04492074603746372,1
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49533572071941767,0.13524048454968857,1
OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,0.027013763409090032,1
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,0.5695813389794603,1
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.503640251987437,0.20429718941494676,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.08215925774965492,1
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.06592558590239668,1
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.5061481392686851,0.1482202723687745,1
CCCOC(=O)NCCCN(C)C.Cl,0.5072793699625824,0.5109577674385912,1
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5116896474609399,0.2846622352597012,1
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,0.36436394331206917,1
COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,0.2583948966616764,1
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,0.04918878971844987,1
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.07490420627303267,1
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,0.5295750507618869,0.3246343630441296,1
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,0.09739459525907473,0.13333333333333333
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,0.05087196650796755,1
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,0.10739545351005231,1
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,0.08211852030367763,1
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,0.05943549532064574,1
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,1.478344656846752,1
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.14729599082809905,1
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,0.13483685160949663,1
Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,0.35354400012085735,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,0.0997282984823185,1
NC1CCCCC1,0.5898716318329822,0.09220486462697597,1
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5993972829782238,0.974697517038119,1
COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,0.10235720239559151,1
NC1CCCCC1,0.6049965454697254,0.10993035550045605,1
COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139034987494355,0.1286461396675361,1
OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,0.43214806325138994,1
CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,0.05347112024655942,1
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6352758309016929,0.11898261682472457,1
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.6406279100538178,0.07245691711531918,1
COC(=O)c1ccc(cc1)C(=O)OC,0.6437193589585136,0.6869017557459655,1
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.6459733503975151,0.041979418428373126,1
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.6543197874203039,0.11406505535619535,1
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.13112768667837227,1
CCCOC(=O)NCCCN(C)C.Cl,0.6674728552139242,0.5109577674385912,1
CCCCOCC(OCC(O)C)C,0.6726932978936081,0.5751760289817799,1
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7047373288933002,0.09958077993964556,1
CC1OC(C)OC(C1)OC(=O)C,0.7175892491582392,0.1800593102021387,0.25
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.16130841961480835,1
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,0.3350153436602428,1
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.7529208210920754,0.5028214604937333,1
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.7543614918373561,0.10396626070058967,1
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.7561469746838736,0.2345262145021008,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.7795645307119917,0.5813782889511574,1
Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,0.3047209470891338,1
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.48006440533268346,1
ClCC[N+](C)(C)C.[Cl-],0.7907917926187115,2.3566838959846437,1
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8052269925229198,0.7514525775875477,1
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241033622809132,0.3090825648890777,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.4720460499425296,1
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,0.3729699848772478,1
CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,0.15204782183286927,1
ClCC[N+](C)(C)C.[Cl-],0.860381470369158,2.3566838959846437,1
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,0.1627783573692901,1
OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,0.07062719125960476,1
ClCCP(=O)(O)O,0.9066120392542251,2.424380344082731,1
COP(=O)OC,0.9086866261501474,0.0020899832476404022,0.1
Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,0.10982169517930987,1
OCCNc1ccc(cc1OCCO)N(=O)=O,0.9453881078267568,0.9356572196349415,1
O=N(=O)c1cccc2c1cccc2,0.952831491808421,0.19375245039704106,1
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.42312539665837845,1
Oc1cccc2c1nccc2,0.9851335765350275,0.5509106089207596,1
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,1.1075161098582462,1
Oc1noc(c1)C,0.9991119005328597,4.460830164062197,0.1
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,1.009963174498295,0.18540142003081284,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,0.3638306361396559,1
ClCC[N+](C)(C)C,1.0602168942789227,0.9100716288762254,1
Clc1ccccc1,1.0661274430976688,0.09929943773759063,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,0.024525489375934365,1
O=C1CCCCCN1,1.10465364954589,0.7540424650828417,1
Cc1cc(C)nc(n1)Nc1ccccc1,1.1091497729605546,0.12083480234381865,1
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2559914298530539,1
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.119409718240544,0.022228348031877943,1
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,0.15334536959372352,1
Oc1ccc(cc1Cl)C(C)(C)C,1.1697007223226876,0.10384161634159869,1
Oc1ccccc1c1ccccc1,1.1750384237564568,0.20553569827566362,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1780461209768547,0.42683956236105325,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,0.3457416736197563,1
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894202967675005,0.7650789414872524,1
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1967534090558043,0.34191903724770456,1
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,0.3631304872247199,1
OC(=O)Cc1cccc2c1cccc2,1.205650068257516,0.17731115397814587,1
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093346835379808,1.490670783637784,1
CC1=CC(=O)CC(C1)(C)C,1.295160023171064,0.11315631785675133,1
COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,0.083049663729908,1
C[N]1(C)CCCCC1,1.3133857473480115,0.44032207102935567,1
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,0.8209063397614011,0.21052631578947367
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3411855059279478,0.4773030778075665,1
Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,0.2280341915527015,1
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.391657397996453,0.18238639424428663,1
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,1.4097112541302337,1.9926642160138068,1
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.4120001283962829,0.4813337208316472,1
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316432834082535,0.08660753713188539,1
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.504675539130048,0.2949966180640334,1
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,0.7244629133093408,1
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.531109972815908,0.23409347986251686,1
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,0.10785437781127803,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.600658613403707,1
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,0.8661050233290373,1
c1ccc(cc1)c1ccccc1,1.6211890708511503,0.19623937242557016,1
NCC(c1ccc(cc1)O)O,1.6320834707547616,0.7275430591610657,1
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,0.2279278063389893,1
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6864553664875628,0.06988049924178537,1
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,0.17838785643679636,1
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.752821172367082,1.8740405032498018,0.35294117647058826
OC(=O)CNCP(=O)(O)O,1.7743806406081915,0.700841565636653,0.16666666666666666
C[N+]1(C)CCCCC1.[Cl-],1.790706021930536,0.39535589379894426,1
COc1ccc(c(c1)OC)N,1.8018201517132568,0.3052747819868152,1
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,0.6950927673017638,1
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874040503249802,0.7843481454913989,1
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.913681483026602,0.5005571515667719,1
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.13193009603279973,1
Clc1ccc(cc1)Cl,2.0407891160090657,0.059940824641567726,1
ClCCP(=O)(O)O,2.062369371738619,2.424380344082731,1
CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,0.3306107423417943,1
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.178589749473798,0.04476029229671277,1
c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,0.8308076307932614,1
ClCC[N](C)(C)C,2.2427665071284903,0.7132413319358359,1
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.302288500094267,0.07863543399156463,1
CC=Cc1ccc(cc1)OC,2.3211612715861247,0.57509958551583,1
CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.09379184389027877,1
COC(=O)c1ccccc1O,2.366127776683809,0.40910477089720465,1
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002085592886893,0.30308910509520615,1
CCOC(=O)C=C,2.477130986890983,0.07252011054930413,1
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.5070128670931195,0.1392906426524743,1
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233463155295692,0.17079237831250552,1
CCc1ccccc1,2.741016342485753,0.10816844160527843,1
CC(c1ccccc1)C,2.7539366734341955,0.10052257452618389,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7556956072872962,0.47934744084043035,1
CC(=C)C(=O)O,2.8807316686731115,9.313172081918692,0.14285714285714285
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.982590173767195,0.06936563821486286,1
CN(NC(=O)CCC(=O)O)C,3.0342556221759884,0.4994850207500349,0.13043478260869565
CCCOC(=O)NCCCN(C)C.Cl,3.0347765817059753,0.4951806205403354,1
Oc1ccccc1c1ccccc1,3.119727015073393,0.20208034019115165,1
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,0.22941129754989037,1
C=Cc1ccccc1,3.2885539503358263,0.40610034701537245,1
OC(=O)CNCP(=O)(O)O,3.3121771958019575,0.700841565636653,0.16666666666666666
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3387517363764943,0.12532539229532583,1
CCCOC(=O)NCCCN(C)C,3.611885866531256,0.6205586301556104,1
CCOP(=O)O,3.6347465046005896,0.0037493977240957736,1
Oc1ccccc1,3.655248831064175,0.4577004151346716,1
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6853523538557287,0.0036565143470414633,1
CC1CCC(C(C1)O)C(C)C,3.7948308388559964,7.0995880579775275,1
CCc1ccccc1,3.843074459567654,0.10475847999476977,1
CC(c1ccccc1)C,3.8438632722857955,0.10445904296431191,1
COc1ccc(cc1)N,3.8488877932280037,0.316595477102011,1
OCCO,4.027850816139244,2.4679094429571533,1
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.047856676081442,0.32235006632991803,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,4.071644352421931,0.8719186417792422,1
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.230630449818821,1.228920788624059,1
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.308389780762046,0.29938908034808137,1
Oc1ccc(nn1)O,4.460830164062196,0.9991119005328597,0.1
S=c1sc2c([nH]1)cccc2,4.484270077422418,0.08651938034196377,1
C[N+]1(C)CCCCC1.[Cl-],4.570309399255547,0.4822129846769693,1
CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,0.09870482366830721,1
Clc1cc(N)c(c(n1)C(=O)O)Cl,4.830587434212229,0.3382938372048412,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.08765706618306,0.7202216754770163,1
OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666
Oc1ccccc1c1ccccc1,5.875192118782284,0.2034781041782699,1
OC(=O)CNCP(=O)(O)O,5.914602135360638,0.700841565636653,0.16666666666666666
CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,0.21386700637051745,1
Nc1ccc(cc1)O,6.286318149278613,0.5281758108186807,1
NC(=S)NNC(=S)N,6.303842268414009,0.009908374299988254,0.14285714285714285
NC(=O)c1cnccn1,6.408762052980724,0.08275360610326041,1
OCCO,6.44456130582279,2.4679094429571533,1
OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,0.3198789458458921,1
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,0.7372084952076587,1
OC(=O)CNCP(=O)(O)O,7.180326992327815,0.700841565636653,0.16666666666666666
ClCC(=O)c1ccc(cc1)NC(=O)C,7.465334624174738,0.1673576108507557,1
O=C1OC(=O)c2c1cccc2,8.000509872156579,0.5274835013205029,1
CCCOC(=O)c1ccc(cc1)O,8.324062177858794,0.6944698273376053,1
OCC(C1OC(=O)C(=C1O)O)O,8.82332300652517,3.7042082617048484,1
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.919866912731305,0.19875027484458077,1
O=C1CCCCC1,9.272184465524795,0.1823661785242976,1
OC(=O)C=CC(=O)O,9.313172081918696,2.8807316686731115,0.14285714285714285
COC(=O)c1ccc(cc1)O,9.858865736182537,0.4737443305504875,1
COC(=O)c1ccccc1C(=O)OC,10.299509743336218,0.5316830719957618,1
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,10.50761860949369,0.3375075061669371,0.6216216216216216
OCCO,14.822491003392418,3.7042082617048484,1
OCCO,16.111403264556976,2.4679094429571533,1
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,0.40281615341572896,1
OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,12.13655283247625,1
[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,0.19005758519114205,1
O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,0.3155082567836235,1
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,0.3736091886918899,1
CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,0.23974536678467762,1
OC(=O)c1ccccc1N,20.060380944519448,0.5033545540660739,1
OCCO,32.22280652911395,0.2885556079481661,1
OCC(CO)O,74.73899985905678,1.1811816236152828,1