path: root/models/mutagenicity-cdk/crossvalidation/9/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
C1CCC2(CO1)CO2,,1,0.3276342002191971,0.6723657997808028,0.9999999999999999,3
Oc1cccc(c1)O,,0,0.6724837809898826,0.23082295259655217,0.9033067335864348,25
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,,1,0.0,0.8652643119403481,0.8652643119403481,2
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,,,,0.9373785870908449,1
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,,1,0.08044284617574475,0.8130960971240605,0.8935389432998052,10
Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,,,,,0.7229027097622881,1
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,,1,0.0,1.0,1.0,17
COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,,1,0.3501666190735729,0.6498333809264274,1.0000000000000002,3
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,,,,,0.9999999999999999,1
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,0,0.9123846600566256,0.0,0.9123846600566256,2
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9216988043356438,0.9216988043356438,3
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,,0,0.5692196822948937,0.25509892231652626,0.82431860461142,3
CC(=C)C#N,,0,0.5375008761882315,0.4171847074032908,0.9546855835915222,122
CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,,,,,0.9612572223144712,1
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.2884984998431475,0.6117716427366381,0.9002701425797855,84
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],,1,0.12252771362222908,0.7874649304201994,0.9099926440424283,15
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.14011802889614763,0.852789829603065,0.9929078584992127,43
N#N=NC(c1ccccc1)c1ccccc1,,0,0.8187540258468682,0.07598545615060712,0.8947394819974754,11
Cc1nccc2c1[nH]c1c2cccc1.Cl,,1,0.24578673890604155,0.7542132610939586,1.0000000000000002,29
CCCCCON=O,,1,0.3950822834329904,0.5115622973492391,0.9066445807822294,35
Nc1ccc(c(c1)N)Cl,,1,0.38006002113707205,0.5105301580835834,0.8905901792206554,56
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,,,,,0.7033732274748973,1
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],,1,0.0,0.9997328055373031,0.9997328055373031,3
NC(=O)NO,,0,0.7734791856844366,0.1891880639724466,0.9626672496568832,5
ClCCN(C(=O)NC1CCCCC1)N=O,,1,0.0,0.9296939797274636,0.9296939797274636,2
CCOCC(=O)O,,0,0.4552753001778526,0.42733308201391534,0.882608382191768,111
CCCC[C@H]1CO1,,1,0.2127950265736459,0.7872049734263544,1.0000000000000002,5
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,,0,0.9999999999999999,0.0,0.9999999999999999,3
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,,1,0.27894296873814944,0.6417495409915652,0.9206925097297148,3
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,,,,,1.0,1
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.9017274010858864,0.0,0.9017274010858864,6
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,0.9700840068108996,0.0,0.9700840068108996,16
CC(=O)ON(c1ccccc1C)C(=O)C,,1,0.0,0.7767077622051651,0.776707762205165,2
ClC[C@H]1CO1,,1,0.36153538655572554,0.5754264903372984,0.936961876893024,135
O=NN1CCC[C@@H](C1)O,,1,0.0,0.9003532996012653,0.9003532996012653,2
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,,,,,1.0,1
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.7857558926039853,0.16106335028411242,0.9468192428880976,6
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.970484653609081,0.0,0.9704846536090809,4
CC(OOC(C)(C)C)(C)C,,0,0.5993594323423066,0.23727138802109043,0.8366308203633971,7
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,3
OCC(C(C(C1SCCN1N=O)O)O)O,,0,0.4792544684535438,0.47151593053563273,0.9507703989891766,2
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],,1,0.0,0.7411985472192582,0.7411985472192582,2
COCC12OOC2(C)c2c(O1)cccc2,,1,0.17979638870134998,0.5583360533997733,0.7381324421011233,4
OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],,0,0.5948484751005437,0.4051515248994566,1.0000000000000002,43
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],,,,,0.9999999999999999,1
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.1583951542233706,0.7189400081328974,0.8773351623562681,22
CC(O)(C)C,,0,0.8193404015185624,0.16027705638054515,0.9796174578991076,6
OC1CC2C(C1(C)CC2)(C)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
Cc1cc2c(nc1N)[nH]c1c2cccc1,,1,0.08102009048460151,0.8255322423302436,0.9065523328148452,34
O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,0.8287733133788368,0.17122668662116317,1.0,23
BrCC(=O)c1cccc(c1)OC,,0,0.4934742411284883,0.2506577152853517,0.74413195641384,3
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,,1,0.1350134828468197,0.8274568163512045,0.9624702991980241,7
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,,1,0.0,0.8720050589119105,0.8720050589119105,4
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,,1,0.0,0.7819130557908492,0.7819130557908494,2
N#N=NCCC(C(=O)O)N,,1,0.1198982621530254,0.8727474620030921,0.9926457241561175,16
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,,1,0.15131136690958774,0.827983325104798,0.9792946920143859,20
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,,0,0.5492614613470139,0.40676351608710015,0.9560249774341142,5
CNC(=O)ON(C(=O)NC)C(=O)NC,,1,0.0,0.9342518509271088,0.9342518509271088,3
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,,0,0.7502239174554749,0.24116217680738397,0.9913860942628587,4
Cc1cc(N)cc(c1)N,,0,0.4659715948062505,0.36392913369316027,0.8299007284994107,16
COc1ccc(cc1N)N,,1,0.20888789123719478,0.7911121087628052,1.0,24
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,,0,0.5187536430567798,0.30965337845484847,0.8284070215116284,8
CC(=O)Nc1cccc2c1ncc(c2)F,,0,0.5192468038988721,0.2816173669003642,0.8008641707992363,3
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,,1,0.0,0.9049081784168467,0.9049081784168467,18
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.5143880630572406,0.3553196422843049,0.8697077053415455,33
OC1C(O)C=Cc2c1cccn2,,0,0.8911369078393399,0.10072918641704318,0.991866094256383,9
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,,0,0.9191291107981965,0.0,0.9191291107981965,2
Cc1cc2cccnc2c(c1)C(=O)O,,0,0.871051314765223,0.0,0.871051314765223,4
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,,,,,0.925093959260404,1
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,,1,0.0,0.9592357117531809,0.959235711753181,3
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,,1,0.1299468471881368,0.7783051910477451,0.9082520382358817,7
OC(=O)c1ccccc1C(F)(F)F,,0,0.6398090285924573,0.32372748746556973,0.963536516058027,3
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.7561891022989946,0.15173473372873603,0.9079238360277306,18
CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,,0,0.8943452373836033,0.0,0.8943452373836033,9
OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,,0,0.9303799006280123,0.0,0.9303799006280123,3
OC1C2OC2c2c(C1O)ccc1c2cccc1,,1,0.30504386285728746,0.6101329563256773,0.9151768191829649,3
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,,,,,,0
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,,0,1.0000000000000002,0.0,1.0000000000000002,9
CN(CCOC(c1ccccc1)c1ccccc1)C,,0,0.8907204346903446,0.0,0.8907204346903446,8
CC(=O)N(c1ccccc1C)O,,0,0.649351456854469,0.2743824791403418,0.9237339359948108,10
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7429817950743769,0.7429817950743769,3
Cc1c(NC)ccc2c1nccn2,,1,0.44787481497807446,0.450109888379283,0.8979847033573575,6
OC(=O)[C@@H]1CSCN1,,0,0.44432349148843914,0.39025638746308094,0.8345798789515201,17
Cc1ccc2c(n1)cccc2,,1,0.2371939493056699,0.6980230409601554,0.9352169902658255,4
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,,0,0.7913786344625503,0.2086213655374497,1.0,29
O=C1C=C(N)c2c(C1=O)cccc2,,0,0.4539031494005895,0.4539031494005895,0.9078062988011791,2
OC(CO)CN=N#N,,1,0.30802046281769746,0.6858200441455188,0.9938405069632162,47
OC(=O)CCCC(=O)O,,0,0.7372419525011612,0.10575010417329773,0.842992056674459,16
CCBr,,1,0.37830422347026615,0.5117553944573725,0.8900596179276385,47
CCCCCCCCCCCCCN1CC(C)OC(C1)C,,0,0.8445853681013858,0.07062539213658423,0.9152107602379701,65
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,,1,0.0,0.9844346781184343,0.9844346781184343,2
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.9702138804813839,0.0,0.9702138804813839,3
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,,1,0.19231952393146678,0.6357808989051696,0.8281004228366365,4
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,,0,0.8725524217264785,0.0,0.8725524217264785,37
ClC(=O)OCC1c2ccccc2-c2c1cccc2,,,,,,0
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.08393437573651165,0.9111960029652962,0.9951303787018079,23
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.969254691416447,0.969254691416447,2
OC(=O)COc1ccc2c(c1)cccc2,,0,0.3809112830758669,0.3609960354416856,0.7419073185175525,2
c1ccc2c(c1)cc(cc2)OCC1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,7
OCCNC(=O)N(CCCl)N=O,,1,0.0,0.8804387524624895,0.8804387524624894,13
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.23640935406742153,0.6667086669664459,0.9031180210338675,11
[O-][N+](=O)c1cncn1C,,1,0.471901378651496,0.5136053687200234,0.9855067473715193,8
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,,0,0.9795585089023235,0.0,0.9795585089023235,18
ClCC(CCl)Br,,1,0.0,0.9623123926429534,0.9623123926429534,3
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,,1,0.0,0.9744853653352842,0.9744853653352842,2
C/C=C/C1OC(=O)C=CC1O,,0,0.6175473846213508,0.1507350425741686,0.7682824271955193,5
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],,1,0.0,0.9558110106598191,0.9558110106598191,2
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],,1,0.10586802362374192,0.8295343258269877,0.9354023494507296,20
O=C1CC(=NN1c1ccccc1)C,,,,,0.7417241961395808,1
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,,,,,0.7263152064124865,1
CCCCOCCO,,0,0.9303305100519178,0.0,0.9303305100519178,2
Fc1c(N)cc(c(c1Cl)F)Cl,,,,,0.7051354122758781,1
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.9748257060051482,0.9748257060051483,7
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,,0,0.6526662715740064,0.30419064152863223,0.9568569131026385,10
CNNCc1ccc(cc1)C(=O)NC(C)C,,,,,1.0,1
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,,1,0.0,0.967501246308969,0.967501246308969,2
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.31772556416823694,0.6285251657075318,0.9462507298757689,3
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,1.0,1.0,6
CCCCOC(=O)c1ccc(cc1)N,,0,0.8609704430924793,0.0,0.8609704430924793,5
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.9215606908816124,0.9215606908816124,2
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,,0,0.6516496376042928,0.12180180327643643,0.7734514408807294,13
CC(=O)/C=C/C1=C(C)CCCC1(C)C,,0,0.8728539872703487,0.12714601272965134,1.0,7
Nc1nc2c(s1)ccc1c2cccn1,,1,0.056055738605205976,0.8330896480307303,0.8891453866359362,17
Cn1cnc2c1ccc1c2cccn1,,1,0.2244636074693227,0.6771150245525183,0.901578632021841,21
COc1cc(N)cc(c1N)OC,,1,0.302114727486357,0.501875673515089,0.8039904010014459,8
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.1864069756041704,0.8131509299832764,0.9995579055874468,16
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.9446333216982429,0.9446333216982429,2
N#CC(=Cc1ccccc1Cl)C#N,,1,0.15716232302731875,0.6495692296910417,0.8067315527183604,5
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],,1,0.28305487147437813,0.6104162093288503,0.8934710808032285,6
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,,0,0.9262273472047908,0.0,0.9262273472047908,5
O=c1[nH][nH]c2c1cccc2,,0,0.5701400817568388,0.2485409678111185,0.8186810495679573,13
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,,0,0.5597923514008425,0.320269449273561,0.8800618006744034,11
ClCC(=O)OC(C)C,,0,0.5264164237521165,0.38814029231223446,0.9145567160643508,110
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,,1,0.16883506676991783,0.673143638260078,0.8419787050299957,5
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,,,,,,0
CNCCCN1c2ccccc2CCc2c1cccc2,,1,0.3698738760121116,0.5469375752438335,0.916811451255945,30
OC(=O)c1cccnc1,,0,0.9082106080791761,0.0,0.9082106080791761,3
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9149841463617174,0.9149841463617174,9
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,3
Cc1c(C)cccc1C,,0,0.5723751468860206,0.324178202240431,0.8965533491264518,22
Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.8117865067505274,0.10953309139722264,0.9213195981477501,8
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,,1,0.13493915327744857,0.8147763309779489,0.9497154842553973,14
CCCC(=O)C,,0,0.5543449868917774,0.34142907048285587,0.8957740573746332,241
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,,0,1.0,0.0,1.0,3
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,,0,0.7564597509818599,0.2435402490181404,1.0000000000000002,4
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,,1,0.04655093778726556,0.7778201459460408,0.8243710837333064,17
COP1(=S)OCc2c(O1)cccc2,,,,,,0
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,,0,0.9620520796991844,0.0,0.9620520796991844,2
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.916346554897527,0.916346554897527,2
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,,1,0.0,0.9389335750655956,0.9389335750655956,3
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,,1,0.0,0.9056948232225431,0.905694823222543,20
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,,1,0.36161561311176277,0.6317308152869401,0.9933464283987029,11
CCc1cccc(c1NC(=O)C)CC,,1,0.0,0.7621792001059596,0.7621792001059596,3
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,,0,1.0,0.0,1.0,4
CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,0.9983496745209295,0.0,0.9983496745209296,3
CCCN(C(=O)N)N=O,,1,0.23437790286437213,0.6381920911335519,0.872569993997924,40
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,,1,0.31425638562581365,0.6128629440909246,0.9271193297167382,3
CCNC(=O)CCC(C(=O)O)N,,0,0.5180382111061524,0.4819617888938472,0.9999999999999998,25
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,,0,1.0,0.0,1.0,3
COC(=O)c1csc(c1S(=O)(=O)N)C,,0,0.8998229323992998,0.0,0.8998229323992998,4
Clc1ccc(cc1)C(Cl)(Cl)Cl,,1,0.3076111432823489,0.6460363837937994,0.9536475270761482,3
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.6555083266042203,0.25417444282279666,0.909682769427017,7
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,,0,0.7137007895398496,0.2862992104601504,1.0,25
COc1cccc2c1OC1(C2(C)OO1)C,,0,0.5285592936044604,0.4000523954334181,0.9286116890378785,5
CCOC(C)(C)C,,0,0.6513434113346269,0.2261078764483318,0.8774512877829588,57
[O-][N+](=O)c1cc(ccc1C)C(=O)O,,1,0.43672922387608143,0.44954763910991663,0.8862768629859981,34
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,,0,1.0,0.0,1.0,3
CCSCCOP(=S)(OCC)OCC,,0,0.6725594561938295,0.17996750613085571,0.8525269623246853,9
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,,1,0.09887648738778522,0.882528727031987,0.9814052144197724,10
CCCCCCCC1CCC(=O)O1,,0,0.8775555367583492,0.12244446324165097,1.0000000000000002,57
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9379126901051795,0.9379126901051795,2
Cc1c(N)cccc1Cl,,0,0.45633539160824294,0.4561251074302295,0.9124604990384725,2
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,,0
Nc1ccc(c(c1)C)c1ccc(cc1C)N,,1,0.0871519937411841,0.7194118216388632,0.8065638153800474,9
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,,,,,,0
O1C=CC2C(C=C1)O2,,0,0.4790473930008396,0.4246595565498302,0.9037069495506698,28
Nc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.0,0.9851421740763462,0.9851421740763462,3
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,,0,0.6674203974184512,0.16300665421705046,0.8304270516355016,5
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.6544224846225596,0.17524681563860559,0.829669300261165,5
CCCCON=O,,1,0.46006777890525247,0.46705702610248817,0.9271248050077406,2
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.040973904139445884,0.8038793472516053,0.8448532513910512,19
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],,1,0.10063478743843232,0.8005762195916163,0.9012110070300486,8
CCCCCCCCC,,0,0.9544742848068776,0.0,0.9544742848068776,5
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,1,0.26486465396261677,0.606972370447742,0.8718370244103588,6
COC1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,3
OC(C(=O)O)Cn1cncn1,,0,0.7780339227150131,0.13650677638243358,0.9145406990974467,8
[O-][n+]1cccc2c1C1OC1C=C2,,0,0.9878088785946001,0.0,0.9878088785946001,2
ClC(=O)CCc1ccccc1,,1,0.2163392282683217,0.5126072895116137,0.7289465177799355,10
OC[C@H](O)C,,0,0.8197655838560658,0.1522411211584944,0.9720067050145601,13
CCOS(=O)(=O)OCC,,0,0.9085727370141122,0.0,0.9085727370141122,4
Fc1cc(F)c2c(c1)nccc2,,1,0.25398613790245333,0.6820415236814217,0.936027661583875,15
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.13367509230847555,0.6823309260989884,0.8160060184074639,12
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],,1,0.0,0.8732427355457754,0.8732427355457754,20
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,,0,0.9501084175793568,0.0,0.9501084175793569,5
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,0.9999999999999999,0.0,0.9999999999999999,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,,1,0.24412508075262238,0.7548495852269606,0.9989746659795828,8
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,,0,0.8772437746802796,0.1227562253197203,1.0,35
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],,1,0.14858120632628297,0.6029248702528877,0.7515060765791707,5
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,,1,0.0,0.8275528194082272,0.8275528194082272,4
O=Nc1cccc(c1)c1ccccc1,,1,0.0,0.9463109679956687,0.9463109679956687,2
O=C1CCCc2c1ccc1c2ccc2c1cccc2,,1,0.0,0.9409256672666761,0.9409256672666761,2
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,,0,0.7696223878747093,0.0,0.7696223878747094,2
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.0,1.0,1.0,2
O=C1c2ccccc2-c2c1c1ccccc1cc2,,1,0.472553434248755,0.49450045652037183,0.967053890769127,4
NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,,,,,,0
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],,0,0.9359264857906183,0.0,0.9359264857906183,2
OC(=O)C(Cl)(Cl)C,,0,0.47445904438041697,0.44788311936304437,0.9223421637434615,53
O=CCCN(C(=O)OCC)N=O,,1,0.07879382051924766,0.7553019482667627,0.8340957687860103,10
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.4618513100628276,0.44954597578771543,0.911397285850543,6
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.19608049490515592,0.8039195050948444,1.0000000000000002,5
OC(=O)c1ccc(c(c1)Cl)Cl,,0,0.9264772456282974,0.0,0.9264772456282974,2
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,,1,0.45628318652347455,0.464735377779035,0.9210185643025096,2
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,,0,0.7673199545304346,0.0,0.7673199545304346,15
ClCc1cccc(c1)CCl,,0,0.6156242055910659,0.23357251628049933,0.8491967218715653,7
OC(=O)c1ccc(cc1)C,,0,0.5371547749352473,0.2924402332998866,0.829595008235134,17
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,,1,0.35579743934405805,0.6414244059355902,0.9972218452796483,65
CS(=O)C,,0,0.9379798562970991,0.0,0.9379798562970991,2
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,,0,1.0,0.0,1.0,5
O/N=C(/c1ccccc1)\N,,1,0.3474296864234973,0.4826011878800644,0.8300308743035618,24
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,,,,,0.702327259732944,1
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,,0,0.8282317691297739,0.1340020339429887,0.9622338030727626,7
CCN=C=S,,1,0.2970559139667836,0.44422590694445624,0.7412818209112398,5
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,,1,0.4777626034455865,0.47825679431099016,0.9560193977565766,22
OCC(CBr)(Br)C,,1,0.17221201278593842,0.7175502689819337,0.8897622817678722,37
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,,0,0.9436136124123432,0.0,0.9436136124123432,4
CC(OC)CCO,,0,0.9162927027518459,0.0,0.9162927027518459,3
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],,1,0.3591254675961281,0.5077917668562874,0.8669172344524154,7
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2
N#Cc1cccc(c1)C#N,,,,,,0
C[n+]1cccc(c1)C(=O)O,,0,0.6299107775428402,0.2916318056804603,0.9215425832233005,28
[O-][N+](=O)c1cccc2c1snc2Cl,,1,0.1309400474066876,0.7818723762145359,0.9128124236212235,20
Clc1ccc(c(c1Cl)O)Cl,,0,0.8848784397943208,0.05268058284347919,0.9375590226377999,16
O=NN(CC(=O)O)CC(=O)O,,0,0.6418814999156683,0.20863044405175196,0.8505119439674204,20
[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,,0,0.9667732898984338,0.0,0.9667732898984338,4
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,,1,0.20487686601629537,0.7914687981917953,0.9963456642080906,34
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,,0,1.0,0.0,1.0,4
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,,,,,,0
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,,1,0.0,0.9594669403642723,0.9594669403642722,6
COc1cc(OC)c2c(c1)OC1C2C=CO1,,,,,0.819722972835721,1
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,,,,,0.8341734077717193,1
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0867878033972236,0.7968703737117884,0.8836581771090121,19
Nc1sc2c(n1)C1CCCNC1CC2,,,,,,0
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,,1,0.0,0.8384899845580863,0.8384899845580863,8
O=C(C(Br)(C)C)NCc1ccccc1,,1,0.16495217178529348,0.6650470310664771,0.8299992028517705,5
CCc1cc(cc(c1N)CC)c1ccccc1,,1,0.22828454418339408,0.6559536344265783,0.8842381786099724,4
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,,0,0.7203831743711457,0.23394435425366336,0.9543275286248091,4
ON1CN(Cl)CN(C1)Cl,,0,0.7340885602355046,0.0,0.7340885602355045,2
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,,0,0.9215047551997189,0.07849524480028096,0.9999999999999998,13
Nc1ccc(cc1)CCc1ccccc1,,1,0.1032926981003296,0.7606267991858393,0.863919497286169,25
ONc1nc2c(n1C)ccc1c2cccn1,,1,0.08223412025203598,0.8256971171081006,0.9079312373601366,10
Clc1cccnc1,,0,0.6420362801216233,0.2563638061818837,0.8984000863035069,38
C=CC(=O)c1ccc2c(c1)OCO2,,0,0.6635702937126455,0.16026754722273967,0.8238378409353853,5
CCCCCCCCCCC,,0,0.9575020104082081,0.0,0.9575020104082081,9
Oc1ccc2c(c1N)cccc2.Cl,,1,0.36083777563692526,0.6391622243630746,0.9999999999999999,26
CC(CC(=O)C)C,,0,0.944335831805803,0.0,0.944335831805803,3
NC(=O)c1ccccc1C,,0,0.9048515660561373,0.0,0.9048515660561373,2
ClC(=C1C=CC(=O)O1)Cl,,1,0.13131869283328337,0.68675203142052,0.8180707242538033,12
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,,0,0.6248992943033737,0.17091174918776827,0.795811043491142,51
OCCN1CCNCC1,,0,0.7099179679175627,0.22756675044994554,0.9374847183675084,25
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,,1.0,1
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,,1,0.1894316913678154,0.6697918596843462,0.8592235510521615,4
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.29089406234985277,0.7091059376501474,1.0000000000000002,3
OCC(C(=O)O)N,,0,0.5638956600669056,0.3542234827676944,0.9181191428346002,93
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,,1,0.43982214183066587,0.4992021662710211,0.9390243081016869,13
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,,,,,0.9999999999999998,1
OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,,0,0.8961252826619622,0.0,0.8961252826619622,10
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,,1,0.26215677273874466,0.5318940640640413,0.7940508368027859,6
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,,0,0.7046123413124548,0.22511141603511134,0.9297237573475662,30
Nc1ccc(cc1C)NOS(=O)(=O)O,,1,0.26812456176874433,0.588644849044814,0.8567694108135583,3
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,,1,0.3031547902518234,0.6163661838317733,0.9195209740835967,3
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,,1,0.0,0.9307498297550271,0.9307498297550271,3
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],,1,0.3256503448417354,0.6585796810322967,0.984230025874032,3
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],,1,0.13606064223559963,0.7608459239648244,0.8969065662004241,19
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,,0,0.8952336887006574,0.0,0.8952336887006574,3
O/N=C/c1ccccn1,,0,0.6850308535869534,0.17963186357425362,0.864662717161207,14
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,0,0.9314282170917296,0.0,0.9314282170917296,2
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.4034402083246932,0.4772133085244083,0.8806535168491015,2
CCN=[N+](CC)[O-],,1,0.48341153868831166,0.5165884613116883,1.0,73
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,,0,0.9164362525855179,0.0,0.9164362525855179,5
COC(=O)c1ccccc1N,,0,0.5818915204489624,0.32258012272248393,0.9044716431714466,17
CCCCOC(=O)c1cccc2c1nccc2,,0,0.847571573224237,0.0,0.847571573224237,2
COc1cc(/N=N/c2ccccc2)ccc1N,,1,0.03878850439383335,0.9612114956061667,1.0,23
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],,1,0.24596223675841464,0.5613828216994933,0.8073450584579079,43
O=C1CCCCC1,,1,0.45497336903677266,0.45498663018833496,0.9099599992251076,2
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,,1,0.0,1.0000000000000002,1.0000000000000002,6
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,,,,,0.9999999999999998,1
NCC(C)C,,0,0.7287809911977637,0.2363448040057005,0.9651257952034642,8
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,,0,0.8292365976506816,0.1707634023493184,1.0,12
COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.0,1.0,1.0,3
Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,,1,0.05168908964955037,0.9483109103504495,1.0,19
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,,,,,,0
COc1ccccc1N,,1,0.3232887763765276,0.6767112236234725,1.0,3
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,,,,,,0
O=CC(=C(Cl)Cl)C(Cl)Cl,,1,0.1110886265510797,0.7612128010125281,0.8723014275636077,22
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,1.0,1.0,13
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,,1,0.19277057173921913,0.6380484438997689,0.8308190156389881,74
COP(=S)(Oc1ccc(c(c1)C)N)OC,,,,,0.7761136084040023,1
O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,,1,0.0,0.915793366471707,0.9157933664717071,2
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.21416466893523012,0.7832325644418009,0.997397233377031,9
O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,,,,,0.7227800398060569,1
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,,,,,,0
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,,1,0.0,0.9794138234669761,0.9794138234669761,2
Fc1cnc2c(c1)c(N)ccc2,,1,0.2895005708574948,0.531138067003099,0.8206386378605939,23
[O-][N+](=O)c1ccccc1C(=O)C,,1,0.27079161346255837,0.6003266318671853,0.8711182453297437,32
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],,0,1.0,0.0,1.0,2
CNC(=O)N(C(=O)NC)O,,1,0.30358766747191607,0.4604886696171091,0.7640763370890252,5
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,,1,0.0,0.9694713731845299,0.9694713731845299,4
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.11965189901355118,0.7610954032947262,0.8807473023082775,14
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,,0,0.7238419868949076,0.0,0.7238419868949078,2
ClCCCCN(COC(=O)C)N=O,,1,0.1779323927060714,0.7641920210714369,0.9421244137775083,25
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,,0,0.8876493171941171,0.0,0.8876493171941171,6
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,0.9973115606360266,0.0,0.9973115606360266,3
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,,1,0.31000340355214545,0.5918028577048933,0.9018062612570387,6
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,4
Cc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.9519242171613105,0.9519242171613105,2
NCCNCCN,,1,0.4565374071461206,0.46003292879819296,0.9165703359443136,4
C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,,0.7635979915347004,1
OCCCCl,,1,0.18705010826675594,0.7637063952239068,0.9507565034906629,5
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,,1,0.0,0.826308817323538,0.826308817323538,16
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,,0,0.48410033533862795,0.48410033533862795,0.9682006706772559,2
COc1cc(cc(c1O)OC)C(=O)C,,,,,0.8531907215965551,1
OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.0,0.9815616215025104,0.9815616215025104,9
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,,1,0.07021442956623496,0.8205010288070268,0.8907154583732618,23
N=C(NC(=N)N)NCCc1ccccc1,,,,,0.9155838703289775,1
[O-][N+](=O)c1ccnc2c1cccc2,,1,0.0,0.9716872535557854,0.9716872535557854,3
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,,0,1.0,0.0,1.0,7
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,,1,0.13258270413362575,0.8674172958663741,0.9999999999999999,23
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.7477793642642875,0.2313896654615541,0.9791690297258416,4
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,,,,,,0
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,,,,,,0
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,,1,0.0,0.9501748949046157,0.9501748949046156,5
FC(C1=C(C=N[N]1)C(=O)O)F,,0,0.630184062384376,0.19472959700119935,0.8249136593855753,4
[N-]=[N+]=CC(=O)NCC(=O)N,,1,0.32153100433613685,0.671421141916203,0.9929521462523399,18
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,,,,0.9040953793156905,1
Cc1nsc(c1)N,,0,0.7187394871431412,0.2812605128568586,0.9999999999999998,15
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,,0,0.5956588430707234,0.40434115692927686,1.0000000000000002,5
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.7512652914692081,0.24873470853079194,1.0,4
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,,0,0.9724691113118612,0.0,0.9724691113118612,2
CSC(=O)c1cccc2c1snn2,,,,,,0
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,,0,0.8759399405750973,0.12406005942490274,1.0,102
CCCCO,,0,0.8256570983799487,0.13801109858167862,0.9636681969616272,7
N/N=C/1\N=NC=C2[C@H]1C=CC=C2,,1,0.0,1.0,1.0,2
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,,0,0.8010228517994712,0.0,0.8010228517994712,6
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.07890885695932083,0.9176363936114711,0.996545250570792,13
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,,0,0.5567407460948488,0.4432592539051509,0.9999999999999999,12
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,,0,1.0,0.0,1.0,6
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,,1,0.3940122246163933,0.6059877753836067,1.0,10
CN(C=O)N,,1,0.31526256290723087,0.6143806680358725,0.9296432309431034,3
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,,0,0.5416941126471213,0.26364286146103644,0.8053369741081577,6
OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,,1,0.3469335868741205,0.6493704063585665,0.996303993232687,11
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,,1,0.1336604766100445,0.8663395233899558,1.0000000000000002,23
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,,,,,0
Oc1ccc(cc1N)S(=O)(=O)C,,0,0.877481058949423,0.0,0.8774810589494229,7
Nc1ccccc1c1ccccc1.Cl,,1,0.0,1.0000000000000002,1.0000000000000002,2
N#CC1=C(SCCS1)C#N,,0,0.776731372224295,0.0,0.776731372224295,3
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,0,0.45122576867301384,0.451202469775536,0.9024282384485498,2
COc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.08539013761469502,0.8755839782627074,0.9609741158774023,10
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,,0,0.6011559541348662,0.3988440458651338,1.0,3
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,,1,0.0,0.968991604698772,0.968991604698772,3
Nc1ccc2c(c1)nc1c(c2)cccc1,,1,0.0,0.9676231268340525,0.9676231268340525,3
NC(=O)N,,0,0.7288673115993528,0.23676969623697652,0.9656370078363292,28
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,,1,0.32859326181229515,0.5692550884489744,0.8978483502612695,6
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,,1,0.0,0.9658205992446429,0.9658205992446429,4
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.3311814961814266,0.6688185038185734,1.0000000000000002,9
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,,1,0.0,0.8207891206511451,0.8207891206511451,7
CCCCOc1ccc(cc1)CC(=O)NO,,,,,,0
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,,1,0.0,0.9999999999999999,0.9999999999999999,3
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,,1,0.24910815425465732,0.5747920995459986,0.823900253800656,20
CNc1nc(C)c(c(n1)O)C,,0,0.8389911873386892,0.0,0.8389911873386892,3
OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,,0,1.0000000000000002,0.0,1.0000000000000002,5
ClC(=O)c1ccccc1,,0,0.5765645824384455,0.3154909066650119,0.8920554891034573,41
NC(=O)Nc1nc2c([nH]1)cccc2,,1,0.3797043138459145,0.40983986794940225,0.7895441817953167,2
Oc1cc(Cl)c(c(c1)Cl)Cl,,0,0.9446362161854395,0.0,0.9446362161854395,3
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,,0,0.8883654449390445,0.0,0.8883654449390445,4
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,,,,,,0
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,,0,1.0000000000000002,0.0,1.0000000000000002,5
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,0,0.5546547471247154,0.2679844099265726,0.822639157051288,3
CCCN(C(=O)SCc1ccccc1)CCC,,,,,,0
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,,,,,0.870512070944636,1
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,,0,0.6216398952413084,0.30440774259959746,0.9260476378409059,3
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9713191444385392,0.9713191444385392,6
Cc1ccccc1S(=O)(=O)N,,0,0.7551325612746937,0.1397977028522718,0.8949302641269655,14
Clc1ccc(c(c1)O)Cl,,0,0.9311424141203065,0.0,0.9311424141203065,2
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.7825548022478184,0.0,0.7825548022478184,3
[O-][N+](=O)[C@@H](CC)C,,0,0.6081367320810086,0.3026520496302536,0.9107887817112623,3
CC(c1ccccc1)CN=N#N,,1,0.0,0.9221429296971992,0.9221429296971992,6
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,,0,0.7174823406892151,0.1347963006632921,0.8522786413525071,6
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,,1,0.053515717090452365,0.9464842829095477,1.0,18
OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,,1,0.18167245422893386,0.6863074132878593,0.8679798675167932,65
c1cc2ccc3c4c2c(c1)cnc4ccc3,,1,0.0,0.9733819803640703,0.9733819803640703,2
Clc1ccc(c(c1)Cl)N,,0,0.6396989236362043,0.32327311400522835,0.9629720376414326,6
[O-][N+](=O)C1CCCC1,,1,0.3539335625066486,0.5766341506461888,0.9305677131528375,18
Oc1ccc2c(c1)cccc2O,,0,0.6406015196588507,0.17934036385589378,0.8199418835147445,18
CC[C@H](c1ccccc1O)C,,0,0.6066708726405814,0.21336650978158464,0.8200373824221661,27
ClCC(=C)Cl,,1,0.23061038253163477,0.703839459881174,0.9344498424128088,4
O=c1[nH]c(=O)[nH]c(=O)[nH]1,,1,0.4197467055273571,0.42680877043265547,0.8465554759600126,6
O=C([C@@H]1OC1)Nc1ccccc1,,1,0.0,0.9999999999999998,0.9999999999999998,9
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,,1,0.3726149902225882,0.4845629929617554,0.8571779831843437,7
CCC/N=N/O.[K+],,1,0.0,0.9565679251314383,0.9565679251314383,3
CC(c1ccc(cc1)O)(CC(C)(C)C)C,,,,,,0
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.1213695809317608,0.8522087720674592,0.9735783529992199,15
OCc1nc(N)nc(c1)C1CC1,,0,0.767437623958831,0.0,0.767437623958831,2
Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,,,,,,0
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.10890142904574965,0.8765514019366881,0.9854528309824377,18
CN(CC[C@H](c1ccccn1)c1ccccc1)C,,0,1.0000000000000002,0.0,1.0000000000000002,12
O=C(c1ccccc1)OOC(C)(C)C,,0,0.3798786464218063,0.36052351966059243,0.7404021660823987,2
COc1c(Cl)ccc(c1C(=O)O)Cl,,0,0.738657523446996,0.11028435941258549,0.8489418828595816,15
Cn1c(N)nc2c1cc1ccccc1n2,,1,0.3608624738969251,0.5896087025581686,0.9504711764550937,8
Clc1ccc(c(c1)N)O,,0,0.6122908861164272,0.3084943168526973,0.9207852029691245,3
[O-][N+](=O)c1ccc(c(c1)N)O,,1,0.0,0.9850218599669209,0.9850218599669209,5
O=C1NS(=O)(=O)c2c1cccc2C,,0,0.9292755869695483,0.0,0.9292755869695483,5
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,,1,0.0,0.9876992258057569,0.9876992258057569,4
ClCCN(C)C,,0,0.920459195020897,0.0,0.920459195020897,2
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,,1,0.0,0.9596428901254199,0.9596428901254198,3
ClCC(=O)NCc1ccccc1,,1,0.3964911506276726,0.4783751263812836,0.8748662770089563,9
CCCCOCCOCCOCCCC,,0,0.7262830472237057,0.16016787037896724,0.886450917602673,53
O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,,1,0.15640607468933398,0.7848994765052123,0.9413055511945463,6
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,,1,0.0,0.9387184185050563,0.9387184185050563,2
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,,1,0.32960664308398463,0.5869413350790709,0.9165479781630554,3
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,,0,0.6362693295450532,0.1787759933268103,0.8150453228718635,9
[O-][N+](=O)c1cccc2c1c(C)ccc2,,1,0.0,0.912896956430721,0.912896956430721,3
Oc1ccnc(n1)O,,0,0.4918621538427434,0.48012261508124543,0.9719847689239889,2
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,,1,0.0,0.9999999999999998,0.9999999999999999,10
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.0,0.9999999999999999,0.9999999999999998,3
C/C=C\c1cc(OC)c(cc1OC)OC,,0,0.5600898621973597,0.43991013780264016,0.9999999999999998,7
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,,,,,0.7188689245868014,1
Cc1ccc(cc1)N(C)C,,0,0.5490230353620112,0.2652026834788674,0.8142257188408787,18
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,,1,0.10354029563359564,0.7943212224788079,0.8978615181124036,10
CCCC(C(=O)O)CCC,,0,0.5661248705804413,0.24876565629445502,0.8148905268748963,17
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,,,,,1.0000000000000002,1
CCCC=O,,1,0.4771941676094224,0.48424838929050695,0.9614425568999293,6
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,0,0.5917844059168345,0.38761155852900203,0.9793959644458365,5
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,,0,0.6466165524077134,0.33179797743044226,0.9784145298381557,3
CCOC(C(=O)C(O)O)C,,0,0.5092019862761616,0.2868851545538666,0.7960871408300282,20
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,,0,0.7182353638714547,0.24014074346530845,0.958376107336763,4
O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.04247776529242213,0.9575222347075777,0.9999999999999999,23
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.24010404231274343,0.7132490870309287,0.9533531293436721,16
CCOC(=O)CNC(=O)C(Br)(C)C,,1,0.0,0.8623856701740805,0.8623856701740805,2
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,,,,,0.8414959628217465,1
OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],,,,,,0
CCOC(=O)[C@H](Br)C,,1,0.4531387208310214,0.5468612791689785,1.0,22
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,,1,0.0,0.9575357853313424,0.9575357853313424,2
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,,0,0.925474421922,0.0,0.925474421922,2
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,,1,0.4743014314057797,0.5256985685942203,0.9999999999999999,4
Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,,0,0.8226130938602731,0.0,0.8226130938602731,3
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,,0,0.831742250301751,0.0,0.831742250301751,9
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,,1,0.0,0.9567374555046773,0.9567374555046773,2
BrCc1c2ccccc2cc2c1cccc2,,1,0.0,0.9578695100923241,0.9578695100923241,4
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,,1,0.08850119604325392,0.886974615478255,0.9754758115215089,11
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,,0,0.4843345860822818,0.47315456032408587,0.9574891464063677,4
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,,1,0.3593079174041447,0.37165615832793275,0.7309640757320774,2
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,,1,0.0,0.8845446128338125,0.8845446128338124,6
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,0.9999999999999999,0.0,0.9999999999999999,3
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,,0,0.9679234300643451,0.0,0.9679234300643451,5
CCn1c(N)nc2c1c(C)cc1c2cccn1,,1,0.0,0.9273993817656889,0.9273993817656889,2
OC(=O)c1cccc(c1)C(=O)O,,0,0.7955706137135261,0.0,0.7955706137135261,4
[N-]=[N+]=NCCc1ccccc1,,1,0.09021537889280577,0.8080708407783729,0.8982862196711787,9
COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,,1,0.39464079201961894,0.3972573091908673,0.7918981012104863,4
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],,1,0.049392636939151496,0.8257346716642033,0.8751273086033549,118
Oc1ccc2c(c1)OCO2,,0,0.5957132945891629,0.26544851785868684,0.8611618124478496,42
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.3139518862594998,0.6619210703596143,0.9758729566191141,3
OC1OC(=O)C(=C1C)Cl,,1,0.14543274157204442,0.8545672584279554,1.0,26
Oc1cccc2c1C(=O)c1ccccc1C2=O,,1,0.0,0.9227975128681235,0.9227975128681235,15
COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],,0,0.8356326677178789,0.0,0.8356326677178789,30
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,,0,0.9538146836744688,0.0,0.9538146836744686,3
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,,1,0.27559461261406354,0.7244053873859366,1.0000000000000002,26
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,,1,0.0,0.9603055733345581,0.9603055733345581,2
CC(=N)S,,0,0.967219207061337,0.0,0.967219207061337,2
Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,,1,0.18530984854484553,0.7446694642123486,0.929979312757194,20
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.16648470242046706,0.7664495430587649,0.932934245479232,40
COc1nncc2c1nccc2,,0,0.9541063767701364,0.0,0.9541063767701363,3
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,,1,0.45859377945496105,0.46179823182794344,0.9203920112829045,2
COC(=O)C(CSCCCl)N,,1,0.3744491526288626,0.4994736691027215,0.8739228217315841,14
[O-][N+](=O)c1cccc(c1N)O,,0,0.5049595700437601,0.48235254248236886,0.987312112526129,2
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,,1,0.16522124845247924,0.8269348535331862,0.9921561019856655,30
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,,1,0.0,0.9309084974528334,0.9309084974528334,2
Nc1ccc(cc1)Sc1ccc(cc1)N,,1,0.0,0.9200040411979874,0.9200040411979874,2
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],,1,0.0,0.7684568848395397,0.7684568848395397,6
c1ccc2c(c1)Sc1c(O2)cccc1,,1,0.2598514584497809,0.6377731769823528,0.8976246354321338,24
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.0,0.9636139967235507,0.9636139967235507,2
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,,1,0.36793562087736814,0.5816729448442197,0.9496085657215879,13
OCC(=O)CO,,0,0.6309303245666137,0.32866698133365707,0.9595973059002707,55
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],,1,0.2035919748406513,0.5926673604159316,0.7962593352565831,12
Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,,,,,0.7691637855122114,1
Cc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.10022551500814396,0.8868862935565781,0.987111808564722,39
CC(C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,2
COC=O,,0,0.48481560593636974,0.4372205737979092,0.9220361797342789,79
OC(=O)C=C,,0,0.9429883551759707,0.0,0.9429883551759707,4
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,1,0.22408780119996013,0.640774039432761,0.8648618406327212,7
Br/C(=C\c1ccccc1)/[N+](=O)[O-],,1,0.0,0.8358619699797325,0.8358619699797325,3
Cc1ccc2c(c1)c(N)sn2,,0,0.4548821623038269,0.4312507478800473,0.8861329101838742,25
ClCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.9664333036272714,0.9664333036272714,6
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,,,,,,0
O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,,1,0.0,0.8258649532135001,0.8258649532135001,3
Cc1ncc(nc1)C,,0,0.7588757336013205,0.09063131029987327,0.8495070439011938,9
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,,0,0.4653294012885216,0.4579075636889001,0.9232369649774218,6
CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,,0,0.9982259544578536,0.0,0.9982259544578536,3
CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,,,,0.8950741235086642,1
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,,,,,,0
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,,,,,,0
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.5154225820113685,0.4845774179886315,1.0,2
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,,,,,0.9999999999999999,1
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,,1,0.17869048550345462,0.8213095144965454,1.0,7
COP(=O)OC,,1,0.0,0.9310103503543814,0.9310103503543814,2
COCCc1ccc(cc1)OCC(CNC(C)C)O,,0,0.7760331157945962,0.044380038714739285,0.8204131545093355,19
O1Cc2c(C1)cccc2,,0,0.7022184957036908,0.1499108842031804,0.8521293799068712,45
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,,1,0.0,0.9472193344663639,0.9472193344663639,2
CCCCCCNCCCCCC,,0,0.9688095891807852,0.0,0.9688095891807852,3
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,,0,0.750419925982364,0.0,0.750419925982364,6
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,,0,0.9591146716517884,0.0,0.9591146716517884,3
Nc1nc2c(n1C)c(C)cc1c2nccn1,,1,0.0,0.9497813222672855,0.9497813222672855,7
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,,0,0.9217957334141241,0.0,0.9217957334141241,4
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.08545928579090366,0.8920518394668894,0.9775111252577929,45
CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,,0,0.5723443013459237,0.36998326413575294,0.9423275654816767,109
OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,,1,0.373788178435491,0.43754460829648684,0.8113327867319778,19
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],,1,0.0,0.9432226561688558,0.9432226561688558,2
Oc1ccc(cc1)c1ccc(cc1)O,,1,0.1299732493960235,0.7250686704813004,0.8550419198773239,6
OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,,1,0.4947848914519393,0.5052151085480606,1.0,12
CNCCS(=O)(=O)O,,1,0.3389695268465331,0.5193981535228026,0.8583676803693358,15
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.4008721160403529,0.599127883959647,0.9999999999999999,10
OC1CCCCC1,,0,0.7290814560730586,0.2202540113962073,0.949335467469266,127
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,,0,0.850365788434377,0.14963421156562265,0.9999999999999999,19
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.10767578826423971,0.7895448789001268,0.8972206671643665,152
OC1C=CC=CC1O,,0,0.6018174043020016,0.3981825956979983,0.9999999999999999,34
c1ncn[nH]1,,0,0.5675237865263393,0.3951974885557033,0.9627212750820426,16
COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,,0,0.5629841452474121,0.43418400695638926,0.9971681522038013,132
O=Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.88479835019706,0.88479835019706,17
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,,1,0.0,0.9308346679811885,0.9308346679811884,3
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,,1,0.0,0.9321739509917317,0.9321739509917317,2
CC=C,,0,0.929402362871274,0.0,0.929402362871274,3
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,,0,0.7337212991626163,0.14573142589705154,0.8794527250596678,131
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,,1,0.0,0.9139056482938904,0.9139056482938903,3
CC(=O)NNC(=O)c1ccccn1,,1,0.0,0.7764059126906898,0.7764059126906897,2
c1ccc2c(c1)[nH]c1c2ccnc1,,1,0.38246428775100466,0.517942127938539,0.9004064156895436,26
Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,,1,0.2521142547477078,0.4949388130587126,0.7470530678064203,6
CC(N(C(C)C)N)C,,0,0.7402993137016318,0.1743193974473595,0.9146187111489913,36
[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],,1,0.14584855177955672,0.7635892665796558,0.9094378183592124,6
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,,0,0.3591284645168185,0.3584496595483955,0.717578124065214,2
O=c1c2ccccc2[nH]c2c1cccc2,,1,0.2526946498211141,0.6378577074142799,0.890552357235394,28
Nc1ccc(cc1)N=Nc1ccccc1,,1,0.03351749658845368,0.9664825034115465,1.0000000000000002,29
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,,0,1.0,0.0,1.0,2
ClC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.09891382228249176,0.787720521753752,0.8866343440362436,10
BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,,1,0.0,0.8436942836264067,0.8436942836264067,5
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,,0,0.825002183129094,0.1271684064091334,0.9521705895382274,8
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,,1,0.26757726650511204,0.5954506843730217,0.8630279508781338,55
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],,1,0.0,0.7456533528090905,0.7456533528090905,5
COc1cc(Cl)nnc1c1ccccc1,,,,,0.7153204991678014,1
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.9334206491488084,0.9334206491488084,3
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,,0,0.9729022906612993,0.0,0.9729022906612993,2
OC(=O)C[C@@H](C(=O)O)Cl,,0,0.948815824573745,0.0,0.948815824573745,9
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,,0,0.8777006886691447,0.0,0.8777006886691447,3
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,,1,0.41130651246648037,0.4817197024989451,0.8930262149654254,25
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],,1,0.0,0.9741932554127725,0.9741932554127725,9
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,,0,1.0,0.0,1.0,3
CCC(=O)O.[Na+],,0,0.78285758835939,0.21714241164061024,1.0000000000000002,9
NC(C(=O)O)C(C)C,,0,0.5933810298211335,0.2724797758837993,0.8658608057049327,79
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8942349704811564,0.8942349704811563,8
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,,,,,,0
[O-][N+](=O)c1ccccc1N,,0,0.4658593050697944,0.4579029515795978,0.9237622566493922,2
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.9273775456395235,0.9273775456395235,2
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.7630030244356848,0.2369969755643153,1.0,8
CCCCCCCCBr,,0,0.780811273647908,0.13732842556396124,0.9181396992118693,45
Nc1cccc(c1C)N.Cl.Cl,,1,0.48800382493865313,0.5119961750613469,1.0,4
Cc1ccccc1N.Cl,,1,0.39659852532180884,0.6034014746781914,1.0000000000000002,10
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,,1,0.0,0.8943644879341849,0.8943644879341849,7
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,,,,,0.86910024062919,1
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,,0,0.645348942454469,0.28910909872937074,0.9344580411838397,3
CC1=CC(=O)CC(C1)(C)C,,0,0.6743312562844457,0.1099671841882206,0.7842984404726664,7
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,,0,0.8164783969249191,0.0,0.8164783969249191,3
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.1406883085465569,0.8590212130655528,0.9997095216121098,43
Nc1cc(Cl)c(c(c1)Cl)N,,1,0.3005559153912014,0.5532239031697991,0.8537798185610005,20
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,,1,0.0,0.9149965304432951,0.9149965304432951,3
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,,0,0.7969623758052049,0.10129425230036097,0.898256628105566,8
CCCCc1cc(C)cc(c1O)CCCC,,0,0.7682940477834267,0.0,0.7682940477834267,3
CCN1CCN=N1,,0,0.4517351429217696,0.4193368063290065,0.871071949250776,81
CC(=C)C1CCC2(C(C1)O2)C,,0,0.8980340809587745,0.0,0.8980340809587745,9
CCCCCN(CCCCC)CCCCC,,0,0.8429353620296964,0.0966189413476238,0.9395543033773202,48
N#N=NCC(C(C(C(CO)O)O)O)O,,1,0.0,0.9273939826391971,0.9273939826391971,2
Fc1cccc2c1ccc1c2cccn1,,1,0.0,0.9528506121114774,0.9528506121114774,4
CC[C@@H](CN)O,,0,0.9278523626188396,0.0,0.9278523626188396,2
CC(CO)Cl,,1,0.4943154766182292,0.5056845233817711,1.0000000000000002,6
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],,1,0.042032319421350633,0.8569908960844181,0.8990232155057688,124
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,,,,,,0
OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,,0,0.7748714672928868,0.12232977546120638,0.8972012427540933,102
COc1ccc(cc1)[N+](=O)[O-],,0,0.4798010925524549,0.4632001391782845,0.9430012317307394,2
[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],,1,0.1329847001311371,0.6781281487459728,0.8111128488771101,25
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,,0,0.7962929195100352,0.09128086735524055,0.8875737868652757,49
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.9825598025446819,0.0,0.9825598025446819,2
CCC[C@H]([C@H](CO)CC)O,,0,0.7611776879880157,0.17199449670339337,0.933172184691409,68
ClC(=O)c1ccccc1F,,1,0.39329433721132384,0.43102718956022396,0.8243215267715479,27
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,,1,0.13643353829550275,0.8635664617044971,1.0,14
O=Cc1c(Cl)cccc1Cl,,0,0.9495976851049436,0.0,0.9495976851049436,2
C1CC2=CC3C(C=C(C1)O2)O3,,,,,0.7538504743021899,1
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,,,,,0
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,,1,0.2691918611261202,0.5977370796271076,0.8669289407532278,3
OCNC(=O)C=C,,1,0.41973459289504045,0.44080135664465064,0.8605359495396911,72
ONc1cc(C)cc(c1)C,,1,0.15686090834114208,0.7512926288666772,0.9081535372078193,22
Fc1ccccc1C(=O)c1c(C)nn(c1N)C,,,,,,0
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,,1,0.05753649257647481,0.9123536867534944,0.9698901793299691,15
OC/C=C(\CCC=C(C)C)/C,,0,1.0000000000000002,0.0,1.0000000000000002,7
c1ccc(nc1)c1ccccn1,,1,0.37201968352005715,0.54013946182509,0.9121591453451471,17
[O-][N+](=O)c1cccc(c1O)c1ccccc1,,1,0.30257388951299424,0.6408499585458478,0.9434238480588422,10
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,,1,0.0,0.9008266563653886,0.9008266563653886,3
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,,1,0.14024700247314625,0.7673845781113088,0.907631580584455,6
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,,1,0.0,0.9543460006184684,0.9543460006184684,2
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.1371586902174594,0.724433788197405,0.8615924784148644,6
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,,1,0.1659230709146643,0.6888812797629661,0.8548043506776304,11
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,,,,,0.788501768436684,1
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,,1,0.4162201269463128,0.5356362398376237,0.9518563667839364,9
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,0.8865078056752526,0.11349219432474758,1.0000000000000002,8
CCCCCCCCCCCC[C@H]1CO1,,0,0.9887602832965523,0.0,0.9887602832965523,6
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.8838323948517387,0.0,0.8838323948517387,10
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.4521008854998564,0.547899114500144,1.0000000000000002,9
CSCC(C(=O)O)N,,0,0.5391049559361873,0.3255243877713945,0.8646293437075818,46
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,,,,,0.7220523784543255,1
c1ccc2c(c1)ccc1c2nccc1,,1,0.24081550248968084,0.7479378443795568,0.9887533468692377,4
ClCC(=O)c1ccc(cc1Cl)Cl,,0,0.5002309250069912,0.26954203437371727,0.7697729593807084,3
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.34736878667855,0.6167512584145765,0.9641200450931263,11
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,,0,0.876899269962041,0.0,0.8768992699620409,15
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,,0,0.8737976641588661,0.12620233584113405,1.0,23
NCCc1cc(O)c(cc1O)O,,1,0.43258090145262135,0.4728844176704622,0.9054653191230836,10
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,,1,0.28219664242245834,0.514225231964822,0.7964218743872804,14
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,,0,0.5813840336704991,0.29672171979993267,0.8781057534704317,6
O=NN1CCSCC1,,1,0.3440357998516269,0.5404375932620095,0.8844733931136364,38
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.0,0.888812728282819,0.8888127282828191,7
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,,1,0.0,0.9211849563776925,0.9211849563776925,2
c1ccc(cc1)C(c1ccccc1)c1ccccc1,,0,0.9365716184736468,0.0,0.9365716184736468,3
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0,0.9777901526769431,0.9777901526769431,4
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.11225938507742887,0.7585053674322311,0.8707647525096599,7
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,,0,0.7807908803413321,0.19841032889332805,0.9792012092346603,5
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,,0,1.0,0.0,1.0,4
CC(NCC(c1ccc(c(c1)O)O)O)C,,0,0.8586831377434146,0.0,0.8586831377434146,6
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,,0,0.6701643377165157,0.20381010426857504,0.8739744419850908,13
CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,,0,0.9999999999999999,0.0,0.9999999999999999,3
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,,1,0.06916877465333593,0.8674889578849028,0.9366577325382387,67
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,,1,0.14008761253557675,0.8599123874644232,1.0,7
C=Cc1ccc(cc1)[N+](=O)[O-],,1,0.15957584203239328,0.7221653574566971,0.8817411994890902,27
CC12OOC2(C)c2c(O1)cccc2,,1,0.4175338414670586,0.48072035199022006,0.8982541934572785,6
CCC(OC)(C)C,,0,0.7124144685469183,0.15499001889096273,0.867404487437881,83
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,0,0.46822672964363043,0.43178994505553786,0.9000166746991682,2
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.9285580050115522,0.0,0.9285580050115522,2
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,,,,,0.7571627004664173,1
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.9747538638206361,0.0,0.9747538638206361,4
O=NN1C[C@H](C)C(=O)NC1=O,,1,0.37953056008495795,0.48860428642550796,0.868134846510466,7
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,,0,0.8013893018033912,0.18308652003292286,0.984475821836314,83
OCCCN(N=O)CC,,1,0.37796211044042766,0.5086273489639286,0.8865894594043562,104
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],,0,0.7014120334123537,0.2375894340614036,0.9390014674737571,4
NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,,,,,,0
OCCCN=N,,0,0.4823392226950193,0.4525639543586669,0.9349031770536863,120
CCCN(N=O)CCC,,0,0.5347333523778778,0.3738144809811357,0.9085478333590135,42
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,,1,0.0,0.9176974123450359,0.917697412345036,6
COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,,1,0.0,0.8464298234581356,0.8464298234581356,4
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,,1,0.0,0.9139056482938904,0.9139056482938903,3
CC(C(=O)NCc1ccccc1)Br,,1,0.0,1.0000000000000002,1.0000000000000002,2
BrCC1=C(Br)C(=O)OC1,,1,0.0,0.9553241747370238,0.9553241747370238,2
Clc1ccc2c(c1)cccc2,,0,0.5804856617303554,0.2919064560986907,0.8723921178290461,9
Cc1ncc2c(n1)CCC2,,0,0.5375200233846554,0.2645004352694698,0.8020204586541253,21
OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,,1,0.4104730701005215,0.43124034301021097,0.8417134131107324,79
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,0.9166349160863898,0.9166349160863898,3
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,,0,0.8092082476855535,0.0,0.8092082476855535,3
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.0,1.0,1.0,2
O=C1CCCC=C1,,0,0.5479521381835676,0.3254198281834557,0.8733719663670233,113
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,,1,0.3456260861840252,0.6543739138159748,1.0,13
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,,1,0.15680092568680704,0.7212572848527041,0.8780582105395113,12
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.12196313798099091,0.7588411877139238,0.8808043256949146,30
CCCCCCOC(=O)C(=C)C,,0,0.9715325369488753,0.0,0.9715325369488753,4
N#N=NCCC(c1ccccc1)c1ccccc1,,,,,,0
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9658688162134031,0.0,0.9658688162134031,6
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,,1,0.06644305684702352,0.9231640529717791,0.9896071098188025,29
Oc1ccc2c(c1)nccc2,,0,0.9718879196478807,0.0,0.9718879196478807,4
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.09215730638139859,0.7984284582109161,0.8905857645923148,19
OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,,1,0.22771830810486662,0.5687534837414001,0.7964717918462668,25
Oc1ccc(c(c1)C)C,,1,0.0,0.9169302266512603,0.9169302266512603,2
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,,1,0.0,0.9801142122121655,0.9801142122121655,2
Clc1cncc(c1)Cl,,0,0.7752862655087076,0.13711830790700047,0.9124045734157081,13
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,,1,0.039554499218453595,0.9604455007815466,1.0000000000000002,25
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,,0,0.9685751345012473,0.0,0.9685751345012473,4
O=c1cn[nH]c(=O)[nH]1.NCCO,,0,0.6698981511490414,0.3301018488509588,1.0000000000000002,19
Oc1cc(Cl)c(cc1Cl)O,,0,0.48425010237662064,0.363184388428979,0.8474344908055996,16
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],,1,0.32736248037239957,0.6418202550672752,0.9691827354396747,3
O=Nc1nccn1C,,1,0.26046485627102445,0.685809984265389,0.9462748405364134,18
NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,,,,,0.7688155369575281,1
CN[C@H](Cc1ccccc1)C,,0,0.5795568496947007,0.252377440871049,0.8319342905657497,26
Cc1ccc(cc1)NN=NCc1ccccc1,,1,0.0,0.9866005468340993,0.9866005468340993,7
CN1CCC[C@@H]1c1cccnc1,,0,0.697148193715085,0.08350388975269522,0.7806520834677801,9
C[n+]1c2ccccc2cc2c1cccc2N,,1,0.0,1.0,1.0,5
CCNC(=N)N([N+](=O)[O-])N=O,,1,0.09463952414694227,0.8001101418468958,0.8947496659938381,9
Oc1ccc(c(c1)C(C)(C)C)O,,0,0.535634924938966,0.2640731173197721,0.7997080422587381,6
COCCOCCOCCOC,,0,0.5378207832331888,0.3579289054499898,0.8957496886831786,22
ClN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,6
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.7284011587633598,0.0,0.7284011587633599,2
CC(CC(=O)Nc1snc2c1cccc2)C,,0,0.8911340528229171,0.0,0.8911340528229171,9
CC(=O)C(Cl)(Cl)Cl,,1,0.0,0.9060679810836624,0.9060679810836624,3
COC(=O)CCC(=O)OC,,0,0.7302509432552985,0.0,0.7302509432552985,3
O1C2C1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,2
ONc1ccccc1,,1,0.1866881457657622,0.7437510673979287,0.9304392131636909,5
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,,0,1.0000000000000002,0.0,1.0000000000000002,11
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,,0,1.0,0.0,1.0,5
N[C@@H]1C[C@H]1c1ccccc1,,1,0.34421074241069266,0.5002572541666002,0.8444679965772928,27
COC(=O)c1ccccc1C(=O)OC,,,,,,0
Clc1ccnc2c1cccc2,,1,0.0,0.9959250616504354,0.9959250616504354,3
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9731464200504859,0.9731464200504859,4
ClC(=O)c1ccccc1Cl,,1,0.0,0.942837309787936,0.942837309787936,2
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,1,0.45295036645886155,0.4575942237701955,0.910544590229057,2
CCCCCC/C=C\CCCCCCOC(=O)C,,0,0.8287319713021695,0.13754270198656432,0.9662746732887337,7
ICCc1ccc(cc1)OCc1ccccc1,,,,,,0
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,,0,0.44605650858744134,0.3737358456577797,0.8197923542452209,15
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,,1,0.15235308547794327,0.8388883545692428,0.9912414400471863,13
Oc1nnc(c(n1)O)C,,0,0.5971898712911192,0.1806050030072552,0.7777948742983744,17
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,,1,0.0,0.7307818658142303,0.7307818658142303,2
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],,0,0.416154391655993,0.3713978345085964,0.7875522261645895,11
NC1CC(C)(C)N(C(C1)(C)C)O,,0,0.761851869023807,0.19703866728050293,0.9588905363043099,6
Cc1cc(C)cc(c1)C,,0,0.47860644380470313,0.3096054565364741,0.7882119003411773,5
O=C(C(Br)(C)C)Nc1ccccc1,,1,0.0,0.8202878508909988,0.8202878508909988,3
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,,1,0.0,0.9750432519660035,0.9750432519660035,17
NCCNCCNCCNCCN,,1,0.0,0.9401557277028597,0.9401557277028597,2
ON1CN(Cl)CN(C1)Cl.[K+],,0,0.7340885602355046,0.0,0.7340885602355045,2
OC(=O)c1cc(O)c(c(c1)O)O,,0,0.72092946093147,0.14313723054583058,0.8640666914773006,18
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.13184123657748076,0.8681587634225193,1.0,8
OO[C@@H]1CCCc2c1cccc2,,0,0.4791563928761799,0.33477380681690855,0.8139301996930884,5
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,,1,0.45714874402715283,0.45939305317490686,0.9165417972020597,4
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,,1,0.0,0.9999999999999999,0.9999999999999999,4
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9294842623127115,0.9294842623127115,2
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,0.92565027255233,0.92565027255233,9
CC(=O)Nc1ccc(cc1)Sc1ccccc1,,1,0.0,0.84204381452298,0.84204381452298,3
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.25220428350497526,0.7404017246053651,0.9926060081103403,4
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,,,,,1.0,1
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,,0,0.6476988584827169,0.20750021216522901,0.855199070647946,12
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,,0,0.8921207640673613,0.0,0.8921207640673614,3
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.41556603753044813,0.584220223080383,0.9997862606108311,10
OC(=O)Cc1c[nH]c2c1cc(O)cc2,,0,0.46966015212706114,0.3193960911538869,0.789056243280948,5
N#C[Se]Cc1ccccc1,,1,0.38354919267100096,0.40590311968410664,0.7894523123551076,2
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9639558591846166,0.9639558591846166,5
CC(CC(C)(C)C)(CC(C)(C)C)S,,0,0.5898397060889219,0.1944701792290684,0.7843098853179903,4
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,,,,,0.8693427936492033,1
Cn1c2ccccc2c2c1cccc2,,1,0.26426780759738633,0.6227531168933511,0.8870209244907374,24
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,,1,0.0,1.0,1.0,3
Clc1c(Cl)ccc(c1Cl)Cl,,0,0.858043861287351,0.0715344156645481,0.9295782769518991,13
CCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5358246011971652,0.3803253977386419,0.9161499989358072,7
NCCNc1cccc2c1cccc2,,0,0.5330338398903568,0.26238950997742416,0.7954233498677808,6
c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,,1,0.0,0.9936015579391296,0.9936015579391296,7
NC(=O)CBr,,1,0.46201807582294374,0.4845266067523734,0.9465446825753171,2
Fc1ccc2c(c1)sc(n2)C(=O)C,,,,,0.8749896558533575,1
Cc1cc(O)c(c(=O)o1)C(=O)C,,0,1.0,0.0,1.0,3
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],,1,0.3386182421988363,0.6130236658797893,0.9516419080786255,6
ClC(=O)OCc1ccccc1,,1,0.0,0.7283654553346803,0.7283654553346803,2
CSc1ccc(cc1C)OP(=S)(OC)OC,,1,0.2532520676434918,0.5350161840794607,0.7882682517229525,3
NC(=O)Nc1cccc2c1nccc2,,0,0.4619035817162957,0.3487683912431487,0.8106719729594444,7
COc1nsc2c1cccc2OCC1CO1,,1,0.0,1.0,1.0,5
CN(NC(=O)CCC(=O)O)C,,1,0.3085079903173805,0.5015104924271655,0.810018482744546,8
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.34532062784322354,0.4704818329322028,0.8158024607754264,64
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,,1,0.1401245351717764,0.8401468055562061,0.9802713407279824,35
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,,0,0.46553262412007157,0.3729906436881436,0.8385232678082153,33
BrCCOC(=O)CC(C(=O)OCCBr)O,,,,,0.9086358146754255,1
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.9165997329235799,0.0,0.9165997329235799,5
CNc1ncnc(c1)Oc1ccc(cc1)N,,,,,,0
O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,,,,,,0
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.0,0.961940626294769,0.961940626294769,4
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,,0,0.9553661281129118,0.0,0.9553661281129118,3
Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,,,,,0.7307376434697817,1
COc1ccc(c(c1)C)N,,1,0.2163189801544063,0.6578949126494634,0.8742138928038697,48
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.6631368792895163,0.3368631207104837,1.0,6
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],,1,0.18313654762117237,0.6927521998202467,0.8758887474414191,10
CCc1ccc(cc1)[N+](=O)[O-],,1,0.19235843595357155,0.6844137874347788,0.8767722233883503,27
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0,0.9771238408713545,0.9771238408713545,4
CN(CCOC(=O)C(=C)C)C,,0,0.8814542351909306,0.0,0.8814542351909307,8
[O-][N+](=O)c1c(O)ccc2c1cccc2,,1,0.32448508932940795,0.5940549381865107,0.9185400275159186,14
CCCCN(CCCC(=O)O)N=O,,1,0.19322310206739274,0.7722666727385257,0.9654897748059186,28
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,,1,0.15131136690958774,0.827983325104798,0.9792946920143859,20
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,,0,0.9217912424924226,0.0,0.9217912424924226,7
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],,1,0.08202673981696373,0.9179732601830364,1.0,24
CNc1ccc2c(c1C)nc(c(n2)C)C,,1,0.1151387935549906,0.7815634791489047,0.8967022727038954,7
Nc1nc(NC2CC2)nc(n1)N,,0,0.8740363628585011,0.0,0.8740363628585011,7
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,,1,0.3015426448116281,0.5998110755816891,0.9013537203933172,14
OC(=O)C(Oc1cccc2c1cccc2)C,,1,0.0,0.7164270815515255,0.7164270815515253,2
OCCc1ccc(cc1)N(C)C,,,,,0.7154541381229975,1
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,0,0.540341832033874,0.439305449542915,0.9796472815767888,11
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.0,0.9422692330585726,0.9422692330585726,2
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,,0,0.7507736190359314,0.0,0.7507736190359314,4
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,,0,1.0,0.0,1.0,3
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.15933534618424464,0.8295537024772119,0.9888890486614565,31
CCCSC(=O)Cl,,0,0.4043921167688752,0.4024786432704787,0.8068707600393539,20
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,,0,0.684855112912936,0.28012328428845135,0.9649783972013875,7
Clc1ccccn1,,0,0.6234198282343757,0.27728354656813764,0.9007033748025133,35
c1cc2Cc3c4c2c(c1)ccc4ccc3,,1,0.15574938488387732,0.759894717354192,0.9156441022380692,42
CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,,0,0.8122485476350574,0.0,0.8122485476350574,5
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.33189023582820326,0.6414655643076006,0.9733558001358039,3
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,,,,,,0
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,,0,0.8584992321079212,0.0,0.8584992321079212,2
O=C/C=C(/CCC=C(C)C)\C,,0,1.0,0.0,1.0,5
CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,,0,0.5163690381490859,0.2592642432960804,0.7756332814451662,6
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,,1,0.0,0.9609271124369241,0.9609271124369241,7
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,,1,0.0588384449316044,0.7409232646670395,0.7997617095986439,13
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,,1,0.035991722588432654,0.9513003536619229,0.9872920762503555,28
Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.0,0.9655662964818649,0.9655662964818649,5
Cl[C@@H](C=C)CCl,,1,0.0,0.9187358921440896,0.9187358921440896,2
[O-][N+](=O)CC,,0,0.6633907404430143,0.3153504128821646,0.9787411533251787,3
CCN(C(=O)c1cccc(c1)C)CC,,,,,0.8402270819294076,1
O=NN(C(=N)N[N+](=O)[O-])C,,1,0.23041792428419658,0.6690936850577152,0.8995116093419117,20
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,,0,0.6377997389951172,0.36220026100488256,0.9999999999999998,48
Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.956723221728865,0.956723221728865,3
CCCCN(COC(=O)C)N=O,,1,0.0,0.9231932717690223,0.9231932717690223,3
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,,0,0.9289135190890496,0.0,0.9289135190890495,12
CCCCOCC=O,,1,0.4583241240174345,0.46552011647008706,0.9238442404875217,2