path: root/models/mutagenicity-cdk/crossvalidation/predictions.csv

OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,TN,0.9064059649831598
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,TP,0.9273939826391971
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.8788437437461564
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,TP,0.9999999999999998
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,TP,0.8009735769111797
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,TP,0.8537574477967952
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,FN,0.9423831677719993
Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,TN,0.8056069452303444
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,TP,0.9509946936950804
COc1c2OCOc2cc2c1nc1occc1c2OC,TP,0.8900033499081708
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,TN,0.9569149506936094
[O-][N+](=Nc1ccccc1)c1ccccc1,TP,0.9999999999999999
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,TN,0.946287259921104
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,TP,0.9706405698901589
CC(=C)C,TN,0.9155099304746899
CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,TN,0.9518503958993758
O/N=C(/c1ccc(c(c1)O)O)\N,TP,0.9459319162674532
CCC(=O)N(c1ccc2c(c1)cccc2)O,TP,0.8825189304455147
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,TN,0.9460646488466068
CNCCO,TN,0.9639001209437142
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,NA,0.7105790492080237
Oc1cc2ccc3c4c2c(n1)ccc4ccc3,TP,0.842208434738805
Nc1nc2c(n1C)cc1c(n2)nccc1,FP,0.9787391056343587
C[C@H](CBr)O,TP,0.9466416970944395
C[C@H](CN(C[C@H](O)C)N=O)O,FN,0.861012795406052
Cn1c(N)nc2c1cc1ncccc1n2,FP,0.9562410536763551
N1CCNCC1,TN,0.9656839328166044
CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,TN,0.9256393406653728
CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,TP,0.954557985799997
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,TN,1.0
Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,NA,0.8398001851106109
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,TP,0.9809984083442869
Cc1cnc2c(n1)ccc1c2nc(n1C)N,TP,0.9435643123123744
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,0.9092021311450811
O=NN1CCCC[C@H]1C,TP,0.94289699768243
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP,0.9600983877581916
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,TN,0.9770397044240394
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,TN,0.8336669984746577
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,FP,0.9791690297258416
OC(=O)c1cccc(c1N)O,TN,0.9244297554161802
CN1CN(C)CSC1=S,TN,0.7725804369459166
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,TP,0.8070954793674959
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,NA,0.0
COc1ccc(cc1)C1OC1C,TP,0.8597895150032002
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,TN,1.0
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP,0.9999999999999999
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.966492269227076
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,TP,0.9586015211635797
CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,NA,0.7411025726158237
CCNc1cccc(c1)O,FN,0.9280165756707616
Nc1ccc2c(c1)oc1c2cccc1,TP,0.956723221728865
CC(C=O)CC,TN,1.0000000000000002
C1CC23C(C1)(O3)C=CC=C2,FN,0.7646086845935511
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP,0.9309084974528334
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9990303458997236
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,TN,1.0
COCCOC,FN,0.8341696647637142
n1ccc(cc1)c1ccncc1,TP,0.7998657854745908
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.9097552792027235
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,TN,0.9842826961928678
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN,0.9227142538327149
c1ccc(cc1)c1ccc(cc1)CC1CO1,TP,1.0000000000000002
CCCCSCCC(C(=O)O)N,TN,1.0
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,TP,0.9752358726422417
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9888648984546626
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,TP,0.9905385268295671
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,TP,0.8807473023082775
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,FN,0.9725832028408017
CCn1c(N)nc2c1ccc1c2ncc(n1)C,TP,0.977632022560485
COC(=O)c1ccccc1,TN,0.8994307638002711
BrCCCCCCCC(=O)O,FN,0.8596542461353939
Nc1cccc(c1)O,FN,0.9140081161348573
CCCCBr,FN,0.9413934612165115
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,FP,0.9940887217735911
C[C@@H]1CCC(=C(C)C)C(=O)C1,TN,0.9429888274681724
N#C/C=C\C#N,TN,1.0
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,TP,0.8375072797013087
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,TP,0.9632813395381029
COc1cc(/C=C/C(=O)O)ccc1O,TN,0.866871771617699
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
Cc1cccnc1,TN,0.9271470630098358
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP,1.0000000000000002
Cc1ccc(cc1)C(N)C,FP,0.8468063842992081
O=CC(=O)C,TP,0.9238015236330767
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,TP,0.8062846796586132
CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP,0.7544422308561533
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,NA,0.0
N#CC(O)(C)C,FP,0.903946710366213
CNC(=O)CSP(=S)(OC)OC,FN,0.8839995613725675
Nc1ccc2c(n1)[nH]c1c2cccc1,TP,0.9108948661971098
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,TP,0.9999999999999998
CC(C[C@H](N)C)C,TN,0.9580620749378144
C=CC(=O)OCCN(C)C,TN,0.8814542351909307
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,TN,0.9613730624134296
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,TP,0.9712221563156813
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,TN,0.9953534752223435
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,NA,0.0
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,TP,0.966896667734371
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,TN,0.9518823359953821
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,FP,1.0
c1ccc2c(c1)cnnc2,TN,0.9409486807520202
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,TN,0.895591125841349
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],TN,1.0000000000000002
CN(c1ccc(cc1)/N=N/c1cccnc1)C,FP,0.9042679026838285
O=NN(c1ncn(c1C(=O)NC)C)C,FP,0.9609859253171883
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,TP,0.8810424910529492
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN,0.9999999999999999
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,NA,0.8101582260951403
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,TN,0.9999999999999998
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.9149841463617174
O=C(N(C)C)Nc1ccc(cc1)C(C)C,FN,0.8370957249502713
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.9681528772739798
CCS(=O)CCSP(=O)(OC)OC,TP,1.0
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],TP,0.8980108093396528
CCOc1ccccc1OCC1CNCCO1,NA,0.9999999999999998
c1cc2ccc3c4c2c(c1)ccc4cnc3,TP,0.8807024803102053
FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,TP,0.7835941828785281
[O-][n+]1cnc2c(c1N)[nH]cn2,TP,0.9851392886128082
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],NA,0.8694624934114504
ONc1ccc(cc1C(C)(C)C)c1ccccc1,TP,0.8806535168491015
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,FP,0.8996213020859495
NC(=O)CNC(=O)/C=N#N,TP,0.9929521462523399
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,TP,0.7789373596517923
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,TN,0.9382861850374602
CCOC(=O)C(=C)C#N,TN,0.8850551924375644
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,TP,0.9801142122121655
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,TP,0.9115033827412785
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP,0.7452807773450452
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,FP,0.9999999999999998
CO/C(=C\C(=O)O)/C(=O)C(=C)C,NA,0.0
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,TN,0.8432721316984094
OC(=O)c1ccccc1Cl,TN,0.9137785775458698
ICCc1ccccc1,FP,0.8260814684985237
ON(c1ccc(cc1)Cl)C(=O)C,TN,0.9312574421334985
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,TP,1.0
COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,TN,0.9617596534565727
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,TN,0.8964408961836675
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,TN,0.9972218452796483
ONc1ccc(cc1)C(=O)C,TP,0.8280101641945363
c1ccc(cc1)CN1CCN=N1,TP,0.735279498694001
O(Cc1ccccc1)CC1OC1,TP,0.9999999999999999
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,NA,0.0
Nc1ccc(cc1)S(=O)(=O)O,TN,0.9527937958739022
ClC(=C1OC(=O)C(=C1)Cl)Cl,TP,0.9142672000758951
CC(CC(=O)CC(C)C)C,TN,0.889114457883732
OCCNc1ccc(cc1[N+](=O)[O-])N,FN,0.7942966077658358
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,0.9638698344996282
S1CCSCC1,FN,0.8514993083609894
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,FP,0.9913314259715925
CCCN(CCC)CCC,TN,0.862822916862767
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,FP,0.8247734758136546
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,TP,0.9953763834408681
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,TN,0.9026047208082306
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,FN,0.9999999999999999
BrCC(c1ccccc1)Br,FN,1.0
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,TP,1.0
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,TN,0.9783133245026026
C1CCCO1,TN,0.9633053284893276
[O-][N+](=O)c1nccn1C,TP,0.9855067473715193
BrCCOC(=O)C=C,TP,0.9214806270274775
OC1c2ccccc2Oc2c1cccc2,TP,0.9188075457404031
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN,0.9999999999999999
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.8256088489540432
CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0
C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,TP,0.9289885075945423
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],NA,0.0
O=C1CCc2c(O1)cccc2,FP,0.8770522474640363
CCOP(=O)(SCCN(C(C)C)C(C)C)C,NA,0.0
CCOC(=O)C[n+]1csc2c1cccc2,NA,0.0
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,NA,0.9782136344058188
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,TN,1.0
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,TN,0.9544632447178507
COC(=O)CCCCC(=O)OC,TN,0.7618791698932241
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP,0.9999999999999999
CC12OC1C1CCCCC1c1c2cccc1,TN,0.9299843851645121
O=C/C(=C/c1ccccc1)/Br,TP,0.8358619699797325
CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,TN,1.0
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,FP,0.8306945989689899
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.9623811658719706
[O-][n+]1ncc2c(c1)cccn2,TN,0.9863668448872599
Clc1ccc(c(c1)C)O,TN,0.9250136119651444
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,TN,0.8550308861145767
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,TN,1.0
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,NA,0.9999999999999998
c1ccc(cc1)/C=C/c1ccccc1,TN,0.8150403884346615
Cc1c(C)cccc1N,FN,0.9343228678398903
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,FP,0.8714423680127785
CCc1ccc(nc1)C,TN,0.9044630413617417
CC(=O)CC(O)(C)C,TN,0.898831882669947
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,TP,0.80821357769571
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],TN,1.0000000000000002
O1C(C1c1ccccc1)c1ccccc1,FP,0.9050332133265352
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8820551843142346
CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,FN,0.9999999999999998
OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,TP,0.9132808342221428
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,TP,0.9410767136801521
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,NA,1.0
O=Cc1ccccc1C,TN,0.9329407840551728
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,TN,0.8625561675100302
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,TP,0.9461959546377432
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,FN,0.8180696456119818
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.9942030818014145
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,TP,0.8302682585083176
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.8260277965986595
OC(=O)c1ccccc1,TN,1.0
Nc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.9761629628541585
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,NA,0.8961690077484413
CCc1ccccc1O,TN,0.9233116552735285
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,TP,0.7342318121627702
CCCCCCCCC=O,TN,0.9182248122715166
c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.8875337773763068
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,TN,0.8226130938602731
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,FP,0.9711148658829882
OC(=O)Cc1ccc(cc1)N,FN,0.8384478655754749
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,NA,0.0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,TN,0.9592311293913589
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,TN,0.9128137459270497
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.9687647216216514
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,TP,0.9410795952029571
On1nnc2c1cccc2,TN,1.0000000000000002
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP,0.9201620120376662
CCCCCN,TN,0.9584204876469915
COCN(c1c(CC)cccc1CC)C(=O)CCl,FN,0.9042697948520446
ClC(C(=O)C(Cl)Cl)Cl,TP,0.9088864664241533
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,TN,0.9667732898984338
OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP,1.0000000000000002
CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,TN,0.7581928417873073
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,NA,1.0000000000000002
NC1CCCCC1,TN,0.949335467469266
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,TN,0.9999999999999998
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,TP,0.8613181414074464
OC1OC(=O)C(=C1Cl)Cl,TP,1.0
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,NA,0.9999999999999999
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],FP,0.8072338703581291
Clc1nnc(c(c1)O)c1ccccc1,NA,0.7153204991678014
CC1OC(C)CN(C1)N=O,TP,1.0
Clc1cccc2c1oc1c2cccc1,FP,0.9755713729797991
ClC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.8793633656679039
COc1cc(ccc1N)[N+](=O)[O-],TP,0.85394720602604
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,TP,0.9152736790411584
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,NA,0.0
CCc1nccc(c1)C(=S)N,FP,0.7503487254010498
Nc1ccc(cc1)c1ccc(cc1)Cl,TP,0.8579516970523215
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,TP,0.8883923408009385
OCCc1ccc(cc1)[N+](=O)[O-],TP,0.7337190980288965
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,FP,0.9844711782607483
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,FN,0.9476196896947677
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],FP,0.9006880252195533
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,0.9011673898204791
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.8199568395493388
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0000000000000002
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,TN,0.9444153673732391
COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,TP,0.9229667644816582
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,TN,0.8625561675100302
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,FP,0.8930836724283989
ClCc1cccc(c1)[N+](=O)[O-],TP,0.9067554166925632
Nc1ccccc1c1ccccc1,TP,1.0000000000000002
CCCCCCCCCCCCCCCCCCCC,TN,0.948051659024218
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,TP,0.9275259892066601
CCCCCCCCCCCCCCCCCC(=O)O,TN,0.9999999999999998
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,FN,0.838331225690803
O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],TP,0.9766788935944608
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0000000000000002
CCCCCC,TN,0.9155206282039918
CN1CCC(=CC1)c1ccccc1,FP,0.9285610822237932
CCOC(=O)C1C(C1(C)C)C=C(C)C,TN,1.0000000000000002
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,TP,0.9596823410665329
CCCCCCCCCCCCC=C,TN,0.9890896012459534
COc1cccc2c1nc1occc1c2OC,TP,0.9465889311299054
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,TP,0.9703513962404303
N#C/C(=C\c1ccco1)/C(=O)OC,TN,0.8897335472727108
[O-][N+](=O)NC(=N)N(N=O)CCC,TP,0.9892659220118216
ClC(=O)c1ccccc1C(=O)Cl,TP,0.8552859168198457
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,TN,1.0
OCC12OOC2(CO)Oc2c1cccc2,TN,0.9149641140518796
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,NA,0.0
c1ccc2c(c1)[nH]cc2,TN,0.9708441528985781
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],NA,0.7799265591914536
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0000000000000002
CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,TN,0.8512441997735674
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,0.9804219942553708
COc1ccc(cc1)CN(N=O)C,FP,0.83123531251069
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,TP,0.978684935029788
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.959144333585647
O=Cc1ccccc1O,TN,0.8487437087923353
COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,TP,0.9247098099534862
CCC1(C)CO1,TN,0.9405491645413796
O1CCOCCOc2c(OCCOCC1)cccc2,TN,0.8208460190437623
Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP,1.0
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,TP,0.8225401593026095
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],TN,0.9999999999999999
CCN(N=O)CC,FN,0.8716460392123342
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,TP,0.966925474524631
OC1CCN(CC1)N=O,TP,0.8198226892255772
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,TN,0.9456077064151597
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,TN,0.8526638028895128
COc1cc(ccc1O)CC1CO1,TP,1.0000000000000002
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,TN,0.8625635057373016
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP,0.9154698848603582
CCCCCCC1OC1,FP,1.0
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.9926060081103403
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,NA,0.8392351661503029
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,TN,0.9951270844647253
O=C/C(=C(/C(=O)O)\Cl)/C,TP,0.9045816568233931
CCS,TN,0.929402362871274
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,NA,1.0
OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,TN,0.9303799006280123
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,TP,0.8942940293505848
C[C@H](C(=O)Nc1ccccc1)Br,FN,0.8344952972012786
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9892340562617192
CC1c2ccccc2-c2c1cc(C)c(c2)C,TP,1.0000000000000002
CCOCC,TN,0.9625954040393676
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,FP,0.9611322498534495
BrCC(C)(C)C,TN,0.8692137119667537
Cc1c(N)cccc1N=Nc1cccc(c1C)N,TP,0.9374669578162563
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP,1.0000000000000002
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,TP,0.8435631817589034
Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,TP,0.9628583654840879
CCON(C(=O)c1ccccc1)OC(=O)C,TP,0.919987446193316
OCC(C(C(C(C=O)O)O)O)O,TN,0.9315736709743409
Oc1cccc(c1)Cl,TN,0.9386795287226557
Nc1nnc(s1)S,TN,0.7749632436268266
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,TP,0.8736912635586365
COc1nsc2c1cc(OC[C@H]1CO1)cc2,TP,1.0
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],NA,0.0
CNc1c(C)cc2c(c1N)cccn2,FP,0.9320323160919246
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,FP,0.7809003346577198
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN,0.9193529922862901
O=NN1CCC[C@@H]1c1cccnc1,FN,0.7811248965402743
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.9997008641354667
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,TP,0.9999999999999999
C[C@@H]1O[C@H]1c1ccccc1,FP,0.9142099095602166
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,TN,0.9071348220574343
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.887706247181961
CCn1c(N)nc2c1ccc1c2cccn1,TP,0.9273993817656889
Cn1cc(cc(c1=O)Cl)C(F)(F)F,TN,0.7697186632083602
ON(c1ccc(cc1)Br)C(=O)C,TN,0.8740871045527792
CCCC[C@H](CO)CC,TN,0.9465527677283808
COc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.9609741158774023
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,TP,1.0000000000000002
Oc1c2ccccc2cc2c1ccc(c2O)O,TP,0.7744126174186992
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.8064065713415012
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP,1.0000000000000002
CC(C(=O)N(Cc1ccccc1)C)Br,TN,0.8443060389867229
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,TN,0.9529752029995369
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,TN,0.7570921310177104
O=Nc1n(C)cnc1c1ccccc1,TP,0.9047033863830398
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,FN,0.8946478305068623
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,TN,1.0
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,NA,0.736251002393219
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,TN,0.7817885386698874
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,TN,1.0000000000000002
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],FP,0.7671987129778638
NC(C(=O)O)CSC(C(Br)Cl)(F)F,FN,0.9506915653622647
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP,0.9851050529030112
Oc1cccc(c1)Nc1ccccc1,FP,0.7437728410682504
BrC(=C)C=O,TP,0.9080340021035327
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.8617453669925442
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,TP,0.991286004959412
Oc1cc2ccccc2c2c1c1ccccc1cc2,FP,0.9876425584535143
Clc1nc2ccccc2nc1Cl,TN,0.8649878739379593
CCCCCCCCCCCC(=O)O,TN,0.966497477711455
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,FN,0.8223863908497467
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,TP,0.7809309201657384
CC(=O)O,TN,0.9557006639920014
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,TN,0.9999999999999999
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,TN,0.7984606291843205
Nc1ccc(cc1C)S(=O)(=O)O,TN,0.905771487046964
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,FN,1.0000000000000002
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],NA,0.7105765521644836
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,TP,1.0
c1ccc2-c3c(Cc2c1)cccc3,FP,0.9156441022380692
C[C@H](COC(C)(C)C)O,FN,0.8813560651537586
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN,0.9999999999999999
FC(c1ccccc1)(F)F,TN,0.945109021104596
ClCc1ccccc1[N+](=O)[O-],TP,0.9099171253424474
Nc1ncnc2c1nc[nH]2,TP,0.9830670266415189
Fc1ccccc1,FN,0.9183617622063904
O=NN(CC(=O)COC(=O)C)C,TP,0.9459396042393032
Cc1c2ccccc2cc2c1cccc2,TP,0.9519242171613105
CC(N1C(=O)SCN(C1=O)c1ccccc1)C,NA,0.0
CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,TN,0.9507433617544118
ClC(C(Cl)Cl)Cl,TN,0.9573864703837471
Nc1ccc(cc1C)c1ccc(c(c1)C)N,TP,0.8799034053497854
Cc1cc2c(NC(=O)CCl)snc2cc1,TP,0.9239434672746636
Fc1cc2cccnc2c2c1nccc2,TP,0.9661660899605894
BrC(C1=C(Cl)C(=O)OC1)Br,TP,0.8813327540997626
O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,TP,0.8494828242902667
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,NA,0.0
SCCc1cnccn1,TN,0.8093274260190837
CC12CCC(C2(C)C)CC1(C)O,TN,1.0
COc1nsc2c1cccc2[N+](=O)[O-],TP,0.9519309734037621
c1cc(OCC2CO2)c2c(c1)cns2,TP,1.0000000000000002
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,TP,1.0
ClCCSCc1ccccc1,TP,0.774482396612643
Cc1cccc2-c3c([C@H](c12)C)cccc3,TP,1.0
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,TP,0.8873444489846695
SC[C@@H](C(=O)O)NC(=O)C,FN,0.815164439620175
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],TP,0.9881689529188751
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,TN,0.8508186955002035
OCCCCCCC/C=C/C=C/C,TN,0.8893087067290864
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,TP,0.9803187131256481
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN,1.0
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,0.8079587064041652
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN,0.9568166463923262
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,TP,0.961360922821374
O=C(c1ccccc1N)OC/C=C/c1ccccc1,TN,0.8042950010964255
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],TP,0.8250032533530438
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],TN,1.0
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,NA,0.8670258816720361
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],TN,1.0
OCCCc1ccccc1,TN,0.9075617687830061
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,TP,0.9999999999999999
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,TP,0.9394303813204963
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.9897107260480437
Cc1ccc(cc1)C,TN,0.837591775296971
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.9285580050115522
COc1ccc(cc1)N.Cl,TP,1.0
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP,1.0
CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,NA,0.0
Oc1nc2c(C)cccc2nc1O,FN,0.7577418061266343
BrCCCBr,FP,0.9503194327223119
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,TP,0.9587256999314695
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,TN,0.8843798656994757
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,NA,0.7661238318420294
OCCc1ccccc1[N+](=O)[O-],TP,0.8468572270413759
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,TN,0.9831990889108778
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,TN,0.7903429353957742
CC[C@H]1CO1,TP,0.9328692040532761
NC(=S)NNC(=S)N,TN,0.8104978499069669
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN,0.9313944302467646
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN,0.9153994648709051
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,NA,0.8952616591168725
ClC[C@@H](CBr)Br,TP,0.970837497791579
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,NA,0.0
C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,TN,0.7905978402886431
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,FP,0.9597977612079599
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN,0.949756959764494
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,NA,0.952074452446264
O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,NA,0.8569536165223979
CCC1(C(=O)NCNC1=O)c1ccccc1,NA,0.8244486078660817
Cc1ccco1,TN,0.9414933823173798
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,TP,0.9164020651142871
ClC(=C)C=O,TP,0.8871529182608511
Fc1ccc2c(c1)c1ncccc1cc2,TP,0.9616470756527947
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,TN,1.0
ONc1ccc(cc1)Oc1ccccc1,TP,0.8054000808496616
CCCC(=O)Nc1snc2c1cccc2,TN,0.9284809251141497
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,FN,0.9442061564350316
Sc1nc2c(s1)cccc2,FP,0.9019033856476439
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,NA,0.0
ClCc1ccncc1,TN,0.9024595774879987
C[n+]1cccc(c1)OC(=O)N(C)C,TN,1.0
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,NA,0.0
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,TN,0.9591146716517884
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
OC1=CC(=O)C1=O,TN,0.9999999999999998
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,TP,0.9994526060674924
Nc1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.9201954085692309
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,TN,0.7246101345650385
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9251279423015232
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,TN,0.9016741059934636
[S-]C(=S)NC.[Na+],TP,0.8106408021420084
CCCOC(=O)NCCC[NH+](C)C.[Cl-],TN,0.8067509594875509
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN,1.0000000000000002
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,TP,0.9999999999999999
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,TP,0.9999999999999998
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,TP,0.9892283393005453
O(Cc1cccc2c1cccc2)CC1CO1,TP,1.0000000000000002
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,TN,0.9163670527606613
SCC(C(=O)O)NC(=O)C(SC)(C)C,TN,1.0
Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP,0.9992799123450936
C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,NA,0.0
CC(COS(=O)(=O)c1ccccc1)C,FN,0.9080541393116965
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8578621157703411
O=C([C@]1(C)OC1)NCc1ccccc1,TP,0.9999999999999998
CCCCN(CCCC)CCCC,TN,0.9395543033773202
CN(N=Nc1ccc(cc1)C(=O)O)C,TN,0.9999999999999998
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,FP,1.0000000000000002
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.787278205878811
C=CC(=O)NCNC(=O)C=C,NA,0.0
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,NA,0.0
OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,FN,0.9179115817572707
CC(=O)OCc1ccccc1,FP,0.8346382925326669
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,TN,0.9128137459270497
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,NA,0.8461091211445713
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,TP,0.9534112175603462
NCCNCCNCCN,FN,0.9215039091223353
O=C(C(C)C)Nc1snc2c1cccc2,TN,0.8991089049073143
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,TP,1.0000000000000002
COC(=O)c1ccc(cc1)CN(N=O)C,TN,0.7749892109261387
CC1(OC1)c1ccc(cc1)c1ccccc1,TP,1.0000000000000002
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,TN,0.9503068002515138
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP,0.997304954039678
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,NA,0.9040953793156905
ONc1ccc(cc1)[N+](=O)[O-],TP,0.9407673489874545
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,TP,0.7571445543976923
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)c2scc(n2)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)c2scc(n2)C(=O)NCCCCNC(=N)N)[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,TP,0.9988277491510523
O=C=NC1CCCCC1,FP,0.8705124314187526
[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,TP,0.8137792085458798
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,TN,0.9606068379658074
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,TP,0.9379254175768741
c1ccc2c(c1)cc1c3c2cccc3C=C1,TP,0.98071097347238
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.9428968977805792
C1C2SCC=CN2C1=O,FP,0.7348522540993682
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,NA,0.8092082476855535
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,TN,0.8613582129787588
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,TN,1.0
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,TN,0.9121805842965569
c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,TP,0.9809076970100805
ClC/C=C\Cl,TP,1.0
ClCc1ccccc1,TP,0.9182068455264756
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,TP,1.0000000000000002
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.8197034574211859
O=C1c2ccccc2-c2c1ccc1c2cccc1,FN,0.967053890769127
COc1cc(CCC(=O)C)ccc1O,NA,0.0
Nc1nc(nc(n1)Cl)NC(C)(C)C,TN,0.9346580993017715
Nc1ccccc1SCCSc1ccccc1N,TP,0.8682990591538913
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9562487035377013
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,NA,0.0
CC(=O)Nc1ccc(c(c1)N)C,TP,0.8184349785700373
O=NN1CCc2c(C1)cc(c(c2)OC)OC,NA,0.0
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,TN,1.0
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],TP,0.996214548876656
CCCCCCCCCCCCCC(=O)O,TN,0.9881603308637488
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,NA,0.8175340066431184
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,TP,0.8606515877947452
CC(C(=O)NCc1ccccc1)NCc1ccccc1,NA,0.0
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,TP,0.9440332857303637
OS(=O)(=O)O.OC[P+](CO)(CO)CO,TN,0.9053476242153725
Oc1cc2ccccc2c(c1)O,FN,0.9297156204456842
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,TP,0.9527548076068728
ClNc1nc(NCl)nc(n1)NCl,NA,0.0
O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,TN,0.9999999999999998
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,FN,0.8652694003515676
CCOC(=O)OC(=O)OCC,TN,0.7665467456546533
N#CCc1ccc(cc1)Cl,NA,0.0
Cc1cc(C)cc(c1)O,TN,0.9551121145959074
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,1.0
Oc1cccc2c1OC(C2)(C)C,TN,0.8568632804083482
CCCCCCC(=O)OCC,TN,0.964291125342411
CCC12OC2O1,TP,0.8720850295890733
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,NA,1.0
Cc1ncc[nH]1,TN,0.9544188423548123
Nc1ccc(c2c1cccc2)N,TP,0.975433618406338
c1ccc(cc1)/C=N/c1snc2c1cccc2,FP,0.8693043747892749
COC(C(Cl)Cl)(F)F,TN,0.8730349838266772
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,TP,0.9751830380790282
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,FN,0.8985444989248923
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,TN,0.9680525501801338
CN1CCOCC1,TN,0.9368147188005718
OCc1ccc(cc1)Cl,TN,0.9443154282443966
Clc1ccc2c(c1)nc(n2C)N,TP,0.8565919034409218
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,FN,1.0
Nc1ccc(c(c1)C)N,TP,1.0
ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,TP,0.9589164073814449
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,TP,0.9183886382060087
COc1nsc2c1ccc(c2)OCC1CO1,TP,1.0
O=C=Nc1cccc2c1cccc2N=C=O,NA,0.7586747365603174
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8657138301209901
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,TP,0.9566152059036906
Cc1ccnc2c1cccc2,TP,0.9926258717952503
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,NA,0.0
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,TN,0.9175137088265912
CC(O)C,TN,0.9770221915871204
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,TP,0.9905315064993943
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.9414911727985339
c1ccc2c(c1)[nH]nn2,FN,0.9263271551873699
COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,TN,1.0000000000000002
NC(=O)NCC=C,FN,0.8896909608286101
[O-][N+](=O)c1ccc(c2c1cccc2)C,TP,0.9941721935990258
O=C1c2cc3ccccc3cc2-c2c1cccc2,FN,0.9643602586586626
ClCCN(P1(=O)OCCC(=O)N1)CCCl,TP,0.9361070962221446
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,TP,0.939966010317686
OCCOCC,TN,0.9187980009631618
CC(=O)Nc1ccccc1,TN,0.909480374849417
Cl/C=C/CSCC(C(=O)O)N,FP,0.9271506418853632
CC(CN1CC(OC1=O)C)O,TN,0.9999999999999999
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,TN,0.9331951142549216
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],TP,0.9598306275633092
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,TP,1.0
[O-][N+](=O)OCCN([N+](=O)[O-])C,TP,0.8019528645424092
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],FP,1.0000000000000002
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,TP,0.9338986728594022
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,TN,1.0000000000000002
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,TN,1.0
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,TN,0.8921207640673614
OC(CN=N#N)CN=N#N,TP,0.9827209273327442
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,NA,0.8743374746949748
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,TP,0.8373891372619358
N#Cc1cc(c2ccncc2)c([nH]c1=O)C,NA,0.7167362058182685
CCOC(=O)NNc1nncc2c1cccc2.Cl,NA,0.9999999999999999
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN,0.9438328267673125
CN(c1nc(C)c(c(n1)O)C)C,NA,0.8389911873386892
COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP,0.9179941534758158
OCCN(C(C)(C)C)CCO,TN,0.8292368545098029
OC1CC[N+](CC1)(C)C.[Cl-],TN,0.7980272567030875
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN,0.7286121429759024
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP,0.9386905273854624
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,TN,0.8121374370036765
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP,0.9894995585084899
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,TN,0.9999999999999998
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,FN,0.7157231260408621
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,TN,0.8955059389833243
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,FN,0.8425203400262605
c1ccc2c(-c3ccccc3C3C2O3)c1,TP,1.0
Clc1ccc(cc1)S(=O)(=O)C,TN,0.9345048117483499
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,TP,0.8108410524721659
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,TN,0.8103449625766395
CCOC(=O)CNC(=O)[C@H](Br)C,TP,0.9999999999999998
CCC1OC1c1ccccc1,FP,0.8717396865818349
BrCc1ccc(cc1)[N+](=O)[O-],FN,0.8943707312046918
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,TN,0.9025696009762562
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP,0.9409469705344805
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,TP,1.0
CCCCCCCC[C@H]1CO1,TN,0.9707851737536282
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,TP,0.9757253055569781
CCCCN(CCC(=O)OC)N=O,TP,0.9231932717690223
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,TN,0.9999999999999999
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],TP,0.8435590938563378
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,TN,1.0000000000000002
O=N#Cc1cc(C)cc(c1)C#N=O,TP,0.8479858814445409
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],TP,0.9148740678641583
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,TN,1.0
COC1CC(OC2C(C)C=CC=C3COCC4C3(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,TN,0.994956901074013
Cc1c(C)ccc(c1C)C,TN,0.9378668316205111
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,FP,0.9239386961886348
CC(=O)NN,FN,0.9531045492401845
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,TN,0.7919865211510144
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,TN,0.8260388777629244
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,TP,0.9406834316076825
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,TP,0.8225401593026095
CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,TN,1.0000000000000002
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,TN,0.8522786413525071
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FN,0.9692547820600131
O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,TN,0.9974240626925042
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP,0.870100799378154
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,TN,0.8664505879568752
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,TP,0.9055388653910701
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN,0.9334821832492753
CCNc1cc2oc(=O)cc(c2cc1C)C,NA,0.0
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9726949641100753
O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,TP,0.9365375757216998
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,TN,0.9999999999999999
OCCN(CC(=O)O)N=O,FN,0.8586643308386178
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,FP,0.9390243081016869
CC(C(=O)OC)CN=N#N,TP,0.7319789846056557
[O-][N+](=O)c1ccccc1C(=O)O,TP,0.9385249936988918
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],TP,0.8616619857682172
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,TP,0.9000718856758503
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,TN,0.9706360552426085
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,TP,0.9748278811823821
OOC(N=NC)(C)C,TP,0.8777537332073796
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,TP,0.9733419648525814
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,TN,0.8038664293123985
CN1C=CN(C1/C=N/O)CCOCC#C,TN,0.8526374387000395
CN(C1CCCCC1)C,TN,0.842280258782796
Cl[C@H]1O[C@H]1CBr,TP,1.0
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],TN,0.8860426727075157
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,NA,1.0
CCOc1ccccc1C(=O)N,TN,0.8510642161303242
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,TN,1.0
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,FP,0.932934245479232
Nc1sc2c(n1)cc(c(c2)Cl)Cl,TN,0.9328756902518214
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.9227975128681235
CC1=C(C)C(=O)C(=C(C1=O)C)C,TN,0.7865761788501827
O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,TP,0.7700146421229968
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,TN,0.9682006706772559
NCCN,FN,0.9588735975970812
CCOc1ccc(cc1N)N,TP,0.8839163462314825
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,TN,0.9983496745209296
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.9514522378065786
C/C=C\C=C,TN,0.9709873735839079
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,NA,0.786265572973183
CNC(=O)Oc1cc(C)c(c(c1)C)SC,NA,0.0
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,TN,0.7944709165427527
CC1=CC(O)C2CC1C2(C)C,TN,0.9999999999999999
ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,NA,0.715571268714963
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,TP,1.0000000000000002
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,TP,0.9453202099496427
O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,TN,0.9676646880578571
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,TN,0.8975254421368554
CCNc1nc(NCC)nc(n1)Cl,NA,0.7471060867565033
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,NA,0.7682088005976683
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8682610465801345
c1ccco1,TN,0.9668543537485489
[O-][N+](=O)/C=C/c1ccccc1,TP,0.8817411994890902
OC(=O)c1c(Cl)cccc1Cl,TN,0.9276597035712848
COC(=O)c1ccco1,TN,0.7614977436799518
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,NA,1.0000000000000002
Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,TN,0.9782559908181979
COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,NA,0.0
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.9933464283987029
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,NA,0.0
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,NA,0.0
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,FN,0.9953134160055642
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,FP,0.8493514907323767
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,TN,0.7864737406697234
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,TP,0.8594147144295146
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,FN,0.8139425324405295
CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,FP,0.9791690297258416
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,NA,0.9198932212382136
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP,0.9567987798175557
OCC[C@H](CCC=C(C)C)C,TN,1.0
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,TN,0.8551281135211182
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,FN,0.8697077053415455
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9571408633280365
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8592322336837271
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,TN,0.9592083927093783
Nc1ccc2c(c1)scn2,FN,0.8815383255455499
c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,TP,0.988341581262143
O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,NA,0.7088087555235453
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,FP,0.8978615181124036
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,TP,1.0
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,FN,0.8154520826042154
CC(=O)CCl,FP,0.9361517918667662
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,TN,0.8870901558916623
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,TP,1.0
CN(c1ccc(cc1)N)C,TP,0.858011099833006
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,NA,0.7373257577202496
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN,1.0
C[C@H](C(=O)N)Br,FN,0.9999999999999999
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,TP,0.9995588215768872
CC(COC(=O)Cc1ccccc1)C,NA,0.7404021660823987
CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,TN,0.8031873089536408
COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,TP,0.9523896438123945
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,FN,1.0
CC(C(=O)Nc1ccccc1)Br,FN,0.8344952972012786
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,FN,0.9884395162852111
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,TP,0.8195815224202807
S=C=NCCc1ccccc1,NA,0.7580697696530038
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.8227154649047217
[O-][n+]1cccc2c1cccc2,FP,0.9324813827289182
C[C@H]([C@H](O)C)O,TN,1.0
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9654149663083685
NCc1ccc(cc1)CN,NA,0.753488669653492
CCN([N+](=O)[O-])CCO[N+](=O)[O-],TP,0.8702930445625818
C/C=C\C=O,TP,1.0
ClC1=C(Cl)C(=O)OC1,TP,0.8515490504307813
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,TP,0.9892283393005453
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,TP,1.0
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,TN,1.0
BrCc1ccc(cc1)Br,TN,0.81992143364247
CNC(=O)C1=NN=C([CH]1)Br,TN,0.7849728396858053
O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,FN,0.8860130457278375
OCCOc1ccccc1,TN,0.8590994445415033
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,NA,0.8905403632490445
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,TP,0.8894416660653366
Oc1nncc2c1cccc2,FP,0.949253027524564
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,TN,1.0000000000000002
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,TP,0.9726160560881018
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,NA,0.0
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,TP,0.9998300266314154
ONc1ccc(c(c1)[N+](=O)[O-])C,FP,0.8802838331361807
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,FN,0.8793172008375871
Nc1ccc2c(n1)cccc2,TP,0.9587913942514084
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,TP,0.9543460006184684
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN,0.9999999999999999
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP,0.9004915619294263
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9896025050572625
Nc1ccc(c(c1)Cl)C.Cl,FP,1.0
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,NA,0.7624634988461125
CN(CCN(c1ccccn1)Cc1cscc1)C,TN,1.0
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,FP,0.976266257178995
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,FP,0.9920384319032705
N#C/C(=C\c1ccccc1Br)/C(=O)OC,NA,0.0
C=CCC[C@H]1CO1,FN,1.0
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,TN,0.9622338030727626
Brc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.9082117683338317
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,FP,0.9957658782626343
O=c1c2cccc3c2c2c1cccc2cc3,TP,0.924086246309334
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,TN,0.9829039857628215
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,TP,0.9279054449908751
OCc1ccccc1[N+](=O)[O-],TN,0.8944220665044712
Oc1c(O)cccc1O,TP,0.9149682758636984
Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TP,1.0
OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,TP,0.8103505396167489
COc1nsc2c1ccc(c2)[N+](=O)[O-],NA,0.8514751449133116
ClC1=CC(=O)C(C1=O)(Cl)Cl,TP,0.9261426814094424
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,TP,0.9904938102533678
Nc1c(C)cccc1N,TP,0.9518758786668292
CO[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)c(OC)ccc2)C(=O)CO,TP,1.0
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,TP,0.8770859288423476
BrC(C1=C(Br)C(=O)OC1)Br,TP,0.8862854292311358
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN,0.8991660807205797
CSCCl,TP,0.9014002943770134
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,TP,0.9999999999999999
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],TN,1.0
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,TN,0.8994638109123326
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,TP,0.9753570653260528
C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,NA,0.7599795499541036
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,TP,0.7780624027904836
CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,FN,0.9644076998743212
Nc1ncc2c(n1)nc[nH]2,TN,0.9752276158924564
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,TP,0.89388227237301
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,TP,0.9999999999999999
ClCCCC(=O)N(c1snc2c1cccc2)CC,FP,0.9540785497686813
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,TN,0.9180006307795211
O=C1CC[C@H](N1C)c1cccnc1,TN,1.0
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,TN,1.0000000000000002
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,TN,0.9438076231488098
BrCCOC(=O)C(=O)OCCBr,NA,0.7113767752310024
NCC1(C)CC(N)CC(C1)(C)C,TN,1.0000000000000002
Nc1cnc2c(c1)c1ccccc1cc2,TP,0.9542349145951294
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TN,0.9665992922880358
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,FP,0.9232369649774218
Nc1c2ccccc2nc2c1cccc2.Cl.O,TP,1.0000000000000002
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9594057342149905
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.9777901526769431
CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,TN,0.8583158299882723
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,TN,0.9404968815694762
c1ccc(cc1)/N=N/c1ccccc1,TP,1.0000000000000002
CN(N=O)CC,TP,0.9105527845301298
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,TN,0.9273803384719697
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,TN,0.9372667525379017
COC(=O)C(Cl)Cl,TP,0.8925334907760823
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,TN,0.8864543952986051
CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,FP,0.7836955594387547
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,TN,0.8464279267959921
ONc1nc2[nH]c3c(c2cc1C)cccc3,TP,0.8874494681580699
CC(CN(CC(C)C)CC(C)C)C,TN,0.8670543107438403
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,0.8992200125884984
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,TN,0.9715489798784541
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,TP,0.9368606054902309
CCOC(=O)N(CCOC(=O)C)N=O,TP,0.7738612941557909
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,TN,1.0
CCCCCCOC[C@H]1CO1,FN,0.9500868634411654
CC1=CC(C)(C)Nc2c1cccc2,NA,0.7131994694983875
CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,FP,0.9416562920713991
CC(COC(=O)C(=C)C)C,TN,0.917899462330126
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,TP,0.8934088165230724
CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,TN,0.8624737973871548
ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,FN,0.9923556119743616
CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,FN,0.8260100533887396
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9693394652639609
ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,NA,0.0
OC(=O)CCl,FP,0.9448105969769933
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,TN,1.0
Cc1cnc(c(n1)C)C,TN,0.8606782692478773
Nc1cccc2-c3c(Cc12)cccc3,TP,0.9604538436088179
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,FN,0.9294175027227157
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],TN,0.8047531896727771
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,TN,0.9467737378590033
O=NN(Cc1ccc(cc1)F)C,TP,0.7785219704584072
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,TN,0.9375253015410401
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP,0.970939189529427
OCCCCO,FP,0.9349031770536863
O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,NA,0.0
COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,TN,0.8043728811248149
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,TN,0.8683423632021624
OCCCCN(N=O)C,TP,0.9583818667881537
Clc1ccc(c(c1)N)[N+](=O)[O-],TP,0.8294244052547849
COP(=S)(SC(C(=O)O)CC(=O)O)OC,TN,0.7863234987257384
C#CCOCC[n+]1ccccc1/C=N/O,NA,0.7215291926404528
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,TP,0.8560821488247424
C1CCC2(CC1)CO2,TN,0.9294065693276423
OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,NA,0.7885893671824228
O=NN(C(=O)N)CCC(=O)O,FN,0.8540830911099679
[O-][n+]1ncc2c(c1)ccnc2,TN,0.8241537692759401
COC(=O)C1=CCCN(C1)C,TP,0.7826387456709585
COc1ccc(cc1)N,TP,1.0
CC(Cl)C,FN,0.9603036785420791
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,TN,0.7482658596817794
CNc1ccc(cc1)[N+](=O)[O-],TP,0.8947870644619675
CC(F)(F)F,TN,0.9174478110244227
COC(=O)c1ccccc1O,FN,0.9044716431714466
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN,1.0
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],TP,0.9369042761276345
CC/C=C\C#N,TN,0.9519512477441325
O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,FP,0.905885794627259
CN(c1ccc(cc1)N=Nc1ccccc1)C,TP,1.0000000000000002
CCN(CC)N,TN,0.9227943978707692
CCOC(=O)[C@@H](O)C,TN,0.9312888898145122
Nc1cc(nn1C)C1CC1,FN,0.8372513479629582
OC(=O)C1=CC(N(C1(C)C)O)(C)C,TN,0.9334431318664734
CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,NA,0.0
CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,TP,0.8046270073035416
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,TN,0.9928075541037195
Nc1ccc(c(c1)[N+](=O)[O-])C,TP,0.9470929935493624
Cc1cc(cc(c1)C)[N+](=O)[O-],TP,0.8748846868621984
NC(C(=O)O)CS/C=C/Cl,FN,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP,0.9564658328805387
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP,0.8932389788013296
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,FP,0.8571779831843437
OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,1.0
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,TN,0.9868427816067203
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,FP,0.9697027300503915
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,NA,0.7046781723526611
Nc1c(C)cccc1O,FP,0.9518758786668292
BrN1C(=O)CCC1=O,TP,0.7861279125862553
N#Cc1cccc(c1)C,TN,0.8967261315455372
Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.9802713407279824
Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,TP,1.0
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP,1.0
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,TP,0.8524159862621846
C1CCC=CC1,TN,0.8757987498253711
OCCN1CC1,FN,0.8908691413816544
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,NA,0.0
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0000000000000002
Clc1cccc(c1)C(F)(F)F,TN,0.9210181522916541
Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,TN,0.7774678015721853
Cc1ccc2c(c1)c(C)c1c(c2)cccc1,TP,0.9492022202113956
O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,NA,0.7691637855122114
O=C(c1ccccc1N)OCCc1ccccc1,NA,0.8042950010964255
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,TP,0.9282952256526593
O=NN(C(=O)O/N=C(\SC)/C)C,FN,0.8522545193531718
CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,NA,0.0
O=c1nc[nH]c(=O)[nH]1,TN,0.8501776565002707
O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,NA,0.0
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,TN,0.9481326341292158
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,TP,0.833001229834103
C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,TN,0.8327567728950259
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,TN,0.8340816147997885
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9850218643744245
CS(=O)(=O)C,TN,0.928016692373138
CC1(OC1)c1ccc(cc1)Cl,FN,0.8746588624470972
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,TN,0.9851545390805314
OC(C(F)(F)F)C(F)(F)F,TN,0.9195688581259908
COP(=O)(OC)O,FP,0.9357052358552361
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,TP,0.987507384493881
CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],NA,0.0
C=C1[C@H]2CC[C@@H](C1(C)C)C2,TN,0.9234913453999917
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,FP,0.8395348636208924
CNC(=O)N(c1nc2c(s1)cccc2)C,NA,0.7022313560928748
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.9535784138818723
OC(=O)c1n[nH]c(n1)S(=O)(=O)N,TN,0.8105362354656265
ClCc1ccc(cc1)OC,TN,0.7734254595201093
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,TN,0.9999999999999998
ONc1cc2c([nH]1)cccc2,TP,0.8264162785319225
CC(=O)c1ccc(s1)[N+](=O)[O-],TP,0.83295422002247
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,FN,0.9576003761147126
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,TN,0.9948886458208613
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,TP,0.969717538612799
OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,TN,0.8830259365772951
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],TP,0.9434485371344581
OC/C=C/c1ccccc1,TN,0.9060918791102551
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],FP,0.9611322498534496
Nc1ccc2c(c1)c(Cl)ns2,FN,0.8879295163269825
BrCCCCCBr,TP,0.8738686347993917
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,TP,1.0000000000000002
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,TP,0.9999105662006501
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,TP,0.9744853653352842
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,NA,0.0
CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,TP,0.9929436867596712
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.8275138807106759
Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,TP,0.9999999999999999
COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,TN,0.8354654124954565
CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,TP,0.8786268546681746
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,NA,0.7473388238214338
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.9771238408713545
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,NA,0.86290832094279
CCOc1cccc(c1)N,FN,0.8589147982154891
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,TP,0.9079236736265552
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,TN,0.841921365266168
ClC[C@H](Cl)C,TP,0.9310624485231299
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,FP,0.7373148814285909
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,FP,0.9105315851935484
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,FN,0.8557398249907818
CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,TN,0.8649429514629186
CNC1Cc2cccc3c2c(C1)ccc3,TP,0.9999999999999999
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,TP,1.0000000000000002
Nc1[nH]cnc2-c1ncn2,TP,0.9830670266415189
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,TN,0.9498591733912753
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,FN,0.8190343549999032
CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,TN,0.9737451226525236
O=C1OCC1(C)C,FN,0.854483208059985
CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,TP,0.991286004959412
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,TP,0.8378681331231348
ClCCC(=O)N(c1snc2c1cccc2)C,TP,0.9392174822726763
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,TP,0.9523224410758561
CCOc1ccccc1N,TN,0.8869459462096183
Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,TP,0.8707402089289461
COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,FN,0.9119510925241742
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,NA,0.7576028633818753
NNC(=O)N,FP,0.9626672496568832
CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,NA,0.0
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,TP,0.9270491456283014
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN,1.0
Nc1ncnc2c1ncn2C,TP,0.8396766023712642
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,TN,0.8996007363083367
CNc1ccccc1N,TP,0.9336029858681444
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,TP,0.8177269201003164
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP,1.0
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,TN,0.9807272384805535
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,NA,0.0
CC[C@H]([N+](=O)[O-])CO,TN,0.9234250148269815
CCCCCCCC/C=C/CCCCCCCC(=O)O,TN,1.0
CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,1.0
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],FN,0.9093142460430812
COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,TN,0.8410644376238325
NC(=S)Nc1ccccc1,FP,0.8050024396472928
O=S1(=O)CCCCO1,TP,0.9197481999557556
Oc1ccccc1c1ccccc1,TP,0.8774932306722033
NNc1ccccc1.Cl,TP,1.0
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,TN,0.9095146948446015
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP,0.9175484221751222
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FN,0.8439818760839686
Nc1ccc(cc1)/C=C/c1cccc(c1)N,TP,0.9290865339375035
CCCCN(CCCC)N,TN,0.9045501768351678
C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,TN,0.8992650706561891
CN(c1ccncc1)C,TN,0.8750130765540876
Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.9833490292983463
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,FP,0.9918580185410958
O=NN1CCN([C@H](C1)C)N=O,TP,0.9809984083442869
CCOC(=O)CNC(=O)C(Br)C,TP,0.9999999999999998
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,TN,1.0
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,NA,0.9542438015271478
O=C(C1OC1)NCc1ccccc1,TP,0.9999999999999998
CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9014239079147578
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,TN,0.8866891994102971
OCC12OOC2(C)c2c(O1)cccc2,FP,0.9149641140518796
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,TP,1.0
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,NA,1.0
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,TN,0.7733565527485649
CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,TN,0.9896979491062284
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,TP,0.9790466984623303
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,TN,0.9637548180940593
Oc1ncc(cc1N)c1ccncc1,NA,0.739177674879889
O=C(c1ccccc1O)Oc1ccccc1,TN,0.8741374209674071
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,TN,0.9757295729014516
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,FP,0.9142360657162473
ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,TP,1.0000000000000002
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,FN,0.8866964349938036
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,TN,0.9544097163247076
O=C/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8317094475260056
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,FN,0.8754114251980203
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,TP,1.0
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,TP,0.9999999999999999
N[C@H](C(=O)O)CSCCCl,FN,1.0
O=C1N(C)CCCN1C,TN,0.8197019306582746
CCOC(=O)c1cccc2c1nccc2,TN,0.847571573224237
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP,0.8362611637210524
Cc1c(C)cccc1O,TN,0.9343228678398903
CNc1ccc2c(c1C)ncc(n2)C,TP,0.8938419620425894
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,TN,1.0000000000000002
CNC(=O)Nc1ccc(cc1)Br,TN,0.8206350169303751
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,TP,1.0
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,TP,1.0
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,TN,0.7978373204544938
CCOc1cccc(c1)[N+](=O)[O-],FP,0.8265668510817167
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,TN,0.8125147249433213
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)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,TN,0.9943993323844708
CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,TN,1.0000000000000002
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],FN,0.8540118467259534
Clc1ccc2c(c1)nc([nH]2)N,FP,0.8565919034409218
NC(=O)CI,FP,0.9517979691425134
ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,FN,0.7107843253445546
F[C@H](C(C(Cl)(F)F)(F)F)Cl,TN,0.8893170680846407
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP,1.0
OC(=O)c1sccc1S(=O)(=O)N,TN,0.9233934723867047
CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,TP,0.9660631394935277
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9997270538258516
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],TN,1.0
[N-]=[N+]=NCCC(C(=O)O)N,TP,0.9926457241561175
CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,TP,0.9369068136649408
COc1cc(ccc1NC(=O)C)[N+](=O)[O-],NA,0.7671987129778638
c1cc(OC[C@H]2CO2)c2c(c1)cns2,TP,1.0000000000000002
COc1cccc2c1nc(s2)N,TP,0.8506521768547456
Oc1nc2c(o1)cccc2,TN,0.8802837779022411
OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,TP,0.876396891007392
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,TP,0.8045256132473637
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,NA,0.8211596129135612
C/C(=C\C=O)/Cl,FN,0.8845409114874492
C/C(=N/O)/C(=O)C,TN,1.0
[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,TP,1.0
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,TN,0.9436136124123432
Cc1ccccc1Cl,TN,0.9359135152707502
[O-][N+](=O)c1cccc2c1cccc2,TP,0.9076218196968168
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9866528644648199
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,TP,0.9669786799205877
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP,0.9999999999999999
C[n+]1c2ccccc2cc2c1cccc2.Cl,TP,1.0000000000000002
Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],TP,1.0
O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN,0.9999999999999999
O=C([C@]1(C)OC1)Nc1ccccc1,TP,0.9999999999999998
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9398093743318796
CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,NA,0.0
Cc1cccc(c1)C(=O)O,TN,0.9215425832233005
Fc1cnc2c(c1)c(F)ccc2,FP,0.9280933808377503
Cc1ccccc1C,TN,1.0
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,TP,0.9236099875062771
COc1cc(N)c(cc1N)OC,NA,0.7023025869581575
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,TN,0.863266775328722
Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN,0.8262205161472784
CN(N)C,FN,0.935639361737301
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,FP,1.0
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,NA,0.7247813390157051
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN,1.0
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,TN,0.9903112080913858
Cc1cccc(c1N)C,FP,0.9493368565133364
Cc1cccc(c1N)C,FP,0.9493368565133364
[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,TP,0.798176264651337
OCNC(=O)c1ccc(cc1)Cl,NA,0.7429808039086095
Cc1ccc(c(c1)O)C,TN,0.9128162801537354
N[C@@H]1CCC[C@H](C1)N,TN,1.0000000000000002
O=CCC(CCC=C(C)C)C,TN,0.9999999999999998
CC(=O)c1ccc([nH]1)[N+](=O)[O-],TP,0.8152685304794384
C1CCC(CC1)NSc1nc2c(s1)cccc2,TN,0.7701492547890068
CC(=O)NO,FN,0.9531045492401845
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.9859361614989832
CNS(=O)(=O)c1ccc(cc1)NC(=O)C,TN,0.8809921923407843
COc1ccc(cc1)C=C,TN,0.8288628754015034
OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,TN,0.9273803384719697
CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,FN,0.8177145068949817
OCCc1cc(N)cc(c1N)[N+](=O)[O-],TP,0.9369460945375858
Cc1ccccc1,TN,0.9194397742680505
CCCCCCCCCCCCCl,TN,0.9816090221389885
CCCC[C@@H](C(=O)O)CC,TN,0.9036235737498327
O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,FP,0.7703164794183006
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,TN,0.9190790350630417
CC(=O)Nc1cccc(c1)N,FN,0.915651141621815
OCCN(N=O)CC,TP,0.8789669386834763
O=NN(C(=O)N)C,FN,0.9154796321629584
CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,TN,0.8122485476350574
COc1cc(ccc1O)C(=O)C,TN,0.8531907215965551
Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,1.0
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,TP,0.9169317236140804
COP(=S)(OC)OC,TN,0.9093847090644218
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,TN,0.9146575485504557
Nc1c2ccccc2cc2c1cccc2,TP,0.9225791412679326
ClCC[N+](CCCl)(C)[O-].Cl,TP,1.0000000000000002
Cc1cccc2c1cccc2,FP,0.9331222032984238
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,FP,0.8664320826005738
O=CC1=CC[C@H](CC1)C(=C)C,TN,0.7287959301928688
[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,TP,0.8918672537781687
[N-]=[N+]=C1C=NC(=O)NC1=O,TP,0.9941514692988522
ClC(=O)c1ccc(cc1)C,FN,0.85383909230864
OC(=O)COc1ccc(cc1Cl)Cl.CNC,TN,1.0
CC[C@H](OS(=O)(=O)C)C,TP,1.0
CC(NCC(c1ccc2c(c1)cccc2)O)C,TN,0.8434293165905666
ClCC(=O)c1ccc(cc1)NC(=O)C,NA,0.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,TP,0.8928696918361109
CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.8912243301751904
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,NA,0.7282936461175398
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN,0.8725524217264785
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN,1.0000000000000002
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,1.0
Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,TP,0.8793805790989033
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,TN,0.9839996706902642
Cc1ccc2c(c1)c1cc(C)ccc1cc2,TP,0.8896843789783103
CCCC(=O)OCCC(C)C,TN,0.9465520007221323
Cc1ccccc1c1ccccc1,FP,0.8907826323320812
OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN,0.9275201129500247
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.9011545663250753
COc1ccc2c(c1)nc([nH]2)N,FP,0.8462633000491847
CCN(C(=S)SCC(=C)Cl)CC,FN,0.7679299198848595
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,TP,0.9586015211635797
CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,FN,0.8860130457278375
O=C1CCCCCCCCCCCC(=O)OCCO1,TN,0.8764121107201358
CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,TP,1.0
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,NA,0.0
O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.9599439420370238
Nc1nc(N)nc(n1)N,TN,0.9036795443268778
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,TN,0.9146808312665029
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.932025107362501
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP,0.8753879371307954
CN(CC[C@@H](N(C)C)C)C,TN,0.8058270425583919
n1ccc2c(c1)cnnc2,TN,0.9634056313508776
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,TP,0.9999999999999998
O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,TN,1.0000000000000002
C=CC1CC2CC1C=C2,TN,1.0
O1C[C@H]1c1ccc(cc1)c1ccccc1,TP,0.9154414069426413
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,TP,0.9247098099534862
NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,NA,0.7732180215915059
CCOC(=O)CBr,FN,0.9317709938115752
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,TN,0.9999999999999998
Cc1cc(C)c2c(c1)c1ccccc1cc2,TP,0.9380438060719071
CC(c1ccccc1)C,TN,0.934487225516235
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,FN,0.8453042591326194
[O-][N+](=O)c1ccc2c(c1)cccc2C,TP,0.9567146057184883
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,TN,0.9840713743883233
CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.8928937742846369
N#CC(c1cccc(c1)Oc1ccccc1)O,TN,0.8188222049754682
CC/N=[N+](/CC)\[O-],TN,1.0
[O-][N+](=O)c1ccccc1C(F)(F)F,TN,0.8568717270800726
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,FP,0.9407443024409553
C1CCCC1,TN,0.9256384043198044
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,FP,0.8808043256949146
C=CC(=O)OCC(C)C,TN,0.8851343147956048
C/C(=C/C)/C#N,TN,0.9613988031514743
O=NN1CCC[C@@H](C1)Cl,TP,0.9210077320217231
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,FN,0.9206858939974372
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,TP,0.9994526060674924
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,TP,1.0
COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,FN,0.9806589731991813
COCC(=O)Nc1c(C)cccc1C,NA,0.0
Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP,1.0
O=CC1=CCC(CC1)C(=C)C,TN,0.7287959301928688
CC(=O)CCC(=O)C,TN,0.8183439209554902
CNC(=S)N(C)C,TN,0.8361923405929466
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,TN,0.9064059649831598
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],TP,0.9488761107568041
C/C=C/CC#N,TN,0.9513030708205443
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,NA,0.7956656953372429
CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,NA,0.8152263549200269
CC/C=C/C=C/C=C/C=C/C=C/OC,TP,0.9776690826612507
ClCCOC/C(=C\Cl)/Cl,TP,0.7303952377292344
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP,0.9613216511215252
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,TN,0.9859115337538071
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,TN,0.9918383864081041
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,TP,0.8898952868751611
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,TP,0.9282952256526593
OC1C=Cc2c(C1O)ccc1c2nccc1,FN,1.0
Nc1ccc(c(c1)S(=O)(=O)O)N,TN,0.9157285323411054
O=NN(C(=O)c1ccccc1)C,FN,0.8451227144215584
Nc1ccc2c(c1)cc1c(n2)cccc1,TP,0.9676231268340525
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,TP,1.0
OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,NA,0.0
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,TN,1.0000000000000002
CCCSP(=O)(SCCC)OCC,TN,0.947282400734011
Oc1cccc(c1)/C=N/c1snc2c1cccc2,TP,0.9537855597006138
OCc1ccnc2c1cccc2,FP,0.8893940544672752
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,TN,1.0
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,TP,0.959445733735539
ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,TN,0.8998565812534879
Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,TP,0.9999999999999999
OC(=O)COc1ccccc1,TN,0.8611153374547733
O=Nc1cccc(c1C)[N+](=O)[O-],FP,0.8420557828979396
COc1nsc2c1cccc2N,TP,0.9397802049104457
N#CCNC(=O)c1cnccc1C(F)(F)F,TN,0.8975589498547313
OC(=O)c1ccc(c(c1)N)C,TP,0.81408076577912
ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,FP,0.9261426814094424
CN(CCN(c1ccccc1)Cc1ccccc1)C,TN,0.8475360226251684
[O-][n+]1cccc(c1)C1CCC(=O)N1C,TN,0.84995508549387
O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,TP,0.9708539134676596
O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,TP,1.0
CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,NA,1.0
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN,0.9322156713345512
OC1=C(O)C(=O)C1=O,TN,0.8517530968437393
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN,0.9549014783696831
C1CC[C@@]2(CO1)CO2,TP,0.9999999999999999
O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,TN,0.9127780590364141
[O-][N+](=O)[CH-]CCC,FP,0.9794046314598295
O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,NA,0.0
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.8858159331335653
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,TN,1.0
BrC(C1=C(Cl)C(=O)OC1O)Br,TP,0.9623725268115944
CCCCN=NC(OO)(C)C,TP,0.9451798768057065
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,TN,0.8197714634755432
Nc1ccc2c(c1)nc1c(n2)cccc1,TP,0.9416221910047378
Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.8126765072520677
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,TN,0.9961828663202587
Nc1ccc(cc1)CCc1ccc(cc1)N,TP,0.8758225006305503
Cc1cc2ccccc2c(c1)C,FP,0.8934803576476579
C=CCN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
C1CCCCC1,TN,0.8839999249140081
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,TP,0.9999999999999999
Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8737538763939335
CCOc1ccc(cc1)[N+](=O)[O-],TP,0.8919092938139729
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,0.8187459042327745
S=C(NC1CCCCC1)NC1CCCCC1,TN,0.8228720200981818
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,FP,0.9944062911348183
CC(=O)OCN(N=O)CCCl,TP,0.9162700888106057
CCCCCCCCCCCCO,TN,0.9863721805722584
CC(=O)Nc1ccc2c(c1)cccn2,FN,0.9597522792474672
[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],TP,0.9096055683977924
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],TP,1.0000000000000002
CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,TN,1.0
NCCS,TN,0.9628131086827214
ClCC1=C(Cl)C(=O)O[C@H]1O,TP,1.0
OC(=O)CCC(=O)O.[Na+].[Na+],TN,1.0
NS(=O)(=O)c1cccc2c1nccc2,TN,0.9106686949802651
BrCC(=O)NCc1ccccc1,TP,0.8988675247415072
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.9546417615917728
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,TP,0.9539382109776761
O/N=C/C1N(CCN(C)C)C=CN1C,TN,0.9277297893404778
CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,NA,0.0
ONc1ccc(cc1)C,TP,0.9341116646715335
OC1C=Cc2c(C1O)ccc1c2cccc1,TP,1.0
N#Cc1ccc(cc1)C1(C)OC1,TP,1.0
NCCNCCO,FN,0.9210304047773227
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,TN,0.8597253087384914
FC(C(C(Cl)(F)F)(F)F)Cl,TN,0.8893170680846407
CCCCN(CCCCO)N=O,TP,0.9674996072523072
C[N+]1(C)CCCCC1.[Cl-],TN,0.9013833881279614
OCC(Cl)(Cl)Cl,TP,0.9449748683622544
Fc1cccc2c1cccn2,TP,0.9971087302136004
Oc1c2ccccc2nc2c1cccc2,FP,0.9239045339771074
C/C(=C\C)/CCl,FN,0.893341756682219
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,TN,0.8311966907163097
Clc1ccc(cn1)Cl,TN,0.9187270722302017
O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,TP,1.0
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,TP,0.8720050589119105
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,NA,0.0
ClCN1C(=O)c2c(C1=O)cccc2,NA,0.0
Fc1cccc2c1nccc2,TP,0.9666063841692069
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,TP,0.9791171937015236
Brc1ccccc1,TN,0.9269087516496298
OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,NA,0.0
[O-][N+](=O)c1ccccc1Cl,FN,0.9368911254524153
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,TP,0.9528289853025744
[O-][N+](=O)c1ccccc1C(=O)Cl,TP,0.9238765681124806
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8579352112994101
O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,NA,0.7696246678222645
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,FP,0.846880011316913
C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,NA,0.0
O=C1NS(=O)(=O)c2c1cccc2,TN,0.9292755869695483
CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,TN,1.0000000000000002
CN1CN(C)CSC1=S,NA,0.7201258453406574
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,TN,1.0000000000000002
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,TN,0.801259025060819
OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],NA,0.0
BrC[C@H](c1ccccc1)Br,FN,1.0
OC(=O)C(=O)O,TN,0.8711954339787282
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP,0.9248690984075394
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9459539203322899
OC(CN=[N+]=[N-])CN=[N+]=[N-],TP,0.9827209273327442
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP,0.9815597101427964
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP,0.9604486505735967
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,TP,0.9440332857303637
O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP,0.8788437437461564
Oc1ccc2c(c1)[nH]c1c2ccnc1C,TP,0.8412911768670668
[O-][n+]1cccc2c1c(O)ccc2,TN,0.835291806422413
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,TN,1.0
C/C=C\C=C/C(=O)O,TN,0.8557280688574779
OCCCCCCCCCCCCCCCCCC(=O)O,TN,0.9830124711010241
COc1ccc(cc1)CNC(=O)[C@H](Br)C,TP,0.9999999999999998
CSSC,FP,0.7519386025793866
OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,TP,1.0
CCN(C(=N)N[N+](=O)[O-])N=O,TP,0.8947496659938381
Brc1ccc2c(c1)C1OC1C1C2CCCC1,TN,0.8081339236474308
C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,TP,0.9963272755476228
OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,FP,0.7970596440924654
C=CCOC(=O)c1ccccc1C(=O)OCC=C,NA,0.0
OC(=O)C(CC(=O)O)CC(=O)O,TN,0.9245551136494462
O=Nc1ccc2c(c1)cccc2,TP,0.9234766903295203
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,TP,0.988341581262143
CN=NO,TP,0.9999999999999999
COc1cc(CNC(=O)C(Br)C)ccc1OC,TP,1.0000000000000002
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,TN,0.9999999999999999
CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,TN,0.7444428130203459
CC[C@H]([C@@H](CO)C)C,TN,0.884051142995245
OC(=O)/C=C\C(=O)O,TN,1.0
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],FN,1.0000000000000002
Clc1ccc2c(c1)nc([nH]2)C,TP,0.8009156625962645
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP,0.926386913855831
Nc1ccc(cc1N)c1ccc(c(c1)N)N,TP,0.8860385318624739
CCCCOC(=O)c1ccccc1C(=O)OCCCC,TN,0.9034082396379607
[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9775978354235273
CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],TP,0.9561046164322944
CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,TN,0.8741035272258222
O=Cc1ccc(cc1)Cl,TN,0.9423554638858518
CC(C(C)C)C,TN,0.9436246778959161
C/C=C/c1cc(OC)c(cc1OC)OC,FN,0.9999999999999998
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,TN,1.0
O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,FN,0.853398081625198
COc1nncc2c1cccn2,TN,0.9801635711404721
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9676199045194158
O=c1oc2cccc3c2c2c1cccc2cc3,FP,0.8545420463288332
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,TP,0.8350067400938261
NCCCCC(C(=O)O)N,FN,0.8537297070430663
CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,TP,0.9774006294297468
CCCCCCCCCCSCn1cc[n+](c1)C,FN,1.0
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,TP,0.7594400540625321
CC[N+](=NC)[O-],TN,0.939448097123301
CCC(Nc1snc2c1cccc2)C,TN,0.9352143930293949
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,TN,1.0
C[C@@H]1CC[C@H](C(=O)C1)C(C)C,FN,0.9429888274681724
C=Cc1ccccn1,TN,0.9476745588340376
CS(=O)(=O)O,TN,0.895524991148268
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,FN,0.914950682145477
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,TP,1.0
CCCBr,FP,0.9261567845266283
OCc1nc(Nc2ccccc2)nc(c1)C1CC1,NA,0.7727271610368522
C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,TP,0.7271028159569028
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,TN,0.7890566638332894
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,TN,1.0000000000000002
Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],NA,0.9492705227679697
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,TP,1.0000000000000002
CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,NA,0.8693427936492033
OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,FP,0.7624380154730339
OCc1c2ccccc2c(c2c1cccc2)C,TP,0.9602683186260436
OC(=O)c1ccc(cc1N)S(=O)(=O)C,TN,0.8625635057373016
Clc1ccc(c(c1)[N+](=O)[O-])Cl,FN,0.9232347669590911
O=NN1CCC(=O)NC1=O,TP,0.8550583937417867
Cc1c(C)c(Br)c(c(c1Br)Br)Br,TN,0.9234755483304894
OC(=O)/C=C/C(=O)CC(=O)C,TN,0.9350136738874619
O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.9818352403230797
COC(=O)Nc1nc2c([nH]1)cc(cc2)O,NA,0.7992693553341931
OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,TN,0.8195654610526258
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,TP,1.0000000000000002
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,TN,0.8991089049073143
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.8995529063566045
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,TN,0.826170811589162
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,TP,0.9668827544027189
O=C1C=CC(=O)c2c1c(O)ccc2O,TP,0.8808315565920337
C=CC(=O)OCCCCCCOC(=O)C=C,TN,0.9238517428478075
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,TN,0.9282992079528719
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,FP,0.991817593611485
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP,1.0
ONc1ccc(cc1)Sc1ccccc1,TP,0.8326022317295211
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP,0.9583531724668031
OC(=O)[C@@H](CCl)Cl,FP,1.0
O=Nc1ccc(cc1)C(=O)C,TP,0.9102415844806223
Nc1c2CCCCc2nc2c1cccc2,TP,0.886903586434252
NC(C(=O)O)Cc1ncn[nH]1,TN,0.9171620253360778
COc1c2ccccc2nc2c1cco2,TP,0.880866860964048
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,NA,0.0
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.869410640332522
C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN,1.0
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,NA,0.7533750350749461
COC(=O)C1=C(CC)[C@@H](OC1=O)C,TP,0.9999999999999999
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,TP,0.9999999999999999
COc1ccc(cc1)O,FP,0.9202930998766953
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],FP,0.8720361378972825
BrCC(CBr)Br,TP,0.9707098754778959
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,TN,0.9999999999999999
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],TN,0.9629876837533061
OC(=O)[C@H](O)C.[Na+],TN,1.0000000000000002
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,TN,0.8159717170861622
O=NN(c1ccccc1)O,FN,0.9061173738047353
CN(CCN(c1ccccn1)Cc1ccccc1)C,TN,0.9245220565676461
NCC(=O)O.Cl,TN,1.0
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,TN,0.8977526858298762
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.9417790446322377
COc1ccc(cc1)CC=C,TN,0.9269590338723702
NC(=S)NCC=C,TN,0.8896909608286101
CCN(N(N=O)O)CC,TP,0.9156374778141466
Oc1cc2ccccc2c2c1cccc2,TP,0.8917150319870927
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,TP,0.9502122930782084
CC(N=C=NC(C)C)C,TN,0.7899940622614281
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,1.0
N#Cc1cc(c2ccncc2)c(nc1O)C,NA,0.7167362058182685
CCCCCOc1ccc(cc1)N=O,TP,0.9483778433008929
[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],FP,0.8045333100612282
C[C@H](CNC[C@H](O)C)O,TN,0.9563752045000711
Oc1ccc(cc1)C(c1ccccc1)(C)C,NA,0.0
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.8570682334540928
CC1=CC[C@H](CC1)C(O)(C)C,TN,0.9999999999999998
CC(COC(=O)C(=C)C#N)C,TN,0.8367513838293482
BrCC(=C)Br,TP,0.9191499576140897
O=NN1CCN(CC1)N=O,TP,0.9079321530241516
CC(Oc1ccc(cc1)Nc1ccccc1)C,TN,0.9240044074697773
C/C=C/C,TN,0.955526771956726
CC(OC[C@@H]1OC1)(C)C,FN,0.9136595048567272
OCc1ccc2c3c1-c1ccccc1-c3ccc2,TN,0.9783248398026858
FC(OC(C(F)(F)F)Cl)F,TN,0.7963550396147234
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,TP,1.0000000000000002
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,TN,0.911151543947333
COc1cc(N)ccc1C,TP,0.9374003646089791
OC(=O)c1ccccc1C,TN,0.9048515660561373
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,TN,0.933400079235169
COc1ccccc1[N+](=O)[O-],FN,0.8981813953852461
OC(=O)c1cc(ccc1N)S(=O)(=O)O,TN,0.8693725537621403
O[C@H]1C=CC=C[C@@H]1O,FN,0.9999999999999999
CCCC[C@H](COC(=O)C=C)CC,TN,0.9389598953506514
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,TN,0.9322156713345512
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN,0.9512785217750661
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,TN,1.0
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,FN,0.8754114251980203
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,TN,1.0
c1ccc2c(c1)occ2,TN,0.9708441528985781
OC(=O)CC[C@@H](C(=O)O)N.O.N,TN,1.0
ClC(=O)c1ccc(cc1)C(=O)Cl,NA,0.8381003024778528
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9994494541775004
[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],FP,0.8264236166678668
Nc1nc2c(n1C)ccc1c2nccc1,TP,0.9362917283766268
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,NA,0.0
C1CCC(CC1)NC1CCCCC1,TN,0.8337652676128613
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,TN,0.904571489273789
N#N=NCC(Cn1cnc2c1ncnc2SC)O,TP,0.895965483327028
N#CC(N=NC(C#N)(C)C)(C)C,TN,0.9999999999999999
CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,TP,0.8360786536842303
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,TP,1.0000000000000002
c1ccc2c(-c3ccccc3C3C2N3)c1,TP,0.9999999999999999
O=S1(=O)CC=CC1,TN,0.9458224908843366
O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,FN,0.7663140222995222
CCCCCl,FP,0.9413934612165115
OCc1occ(c(=O)c1)O,FN,0.7973979197100791
Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,FP,0.9573828971481824
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,FN,0.9713669828938327
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,TN,1.0
OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.9837024515279142
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,TN,0.8830891679444378
O(Cc1ccccc1)C[C@H]1OC1,TP,1.0000000000000002
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,TN,0.9218511416599092
Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,NA,0.0
Oc1ccc(c(c1)O)O,FN,0.8771644648416496
CC(=O)NC(C(=O)O)CSCCCl,TP,1.0000000000000002
Cc1ccc(c(c1)O)N,TP,0.9780042791153506
C/C=C/C=C/C(=O)O.[K+],TN,0.8557280688574779
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,TP,1.0
O=C1OC(=O)c2c1cc(cc2)C(=O)O,FP,0.8282110817576457
[O-][n+]1cccc2c1C=CC1C2O1,TN,0.9878088785946001
N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,TP,0.9999999999999999
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,TN,0.8359058185577567
COc1ccc(cc1N)C,TP,0.8736711594317657
ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.99079567530136
CC/C=C/C,TN,0.970987373583908
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,TN,0.8163205073597495
C1CNCCO1,TN,0.9656839328166044
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,TN,0.9834585110228239
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,TN,0.9999999999999999
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,TP,1.0
CN/N=N/C,FN,1.0000000000000002
ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.9702247338701863
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,TP,0.9413282875452262
CCN(c1ccccc1)Cc1ccccc1,TN,0.8296145633494822
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,TP,0.8409391272451551
CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,TN,1.0000000000000002
OC(=O)/C=C/Cl,TP,0.8734817934106991
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,TP,1.0000000000000002
BrC[C@H](Br)C,TP,0.899417283038068
ClCc1ccc(cc1)C#N,TN,0.7943593138938762
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,NA,1.0
[O-][N+](=O)c1ccccc1c1ccccc1,FP,0.867085440777235
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,TN,1.0
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,FN,0.8766534623919692
Fc1cccc(n1)F,FP,0.7685378839317418
O=NN(C)C,FN,0.9572752658855351
CCN(c1ccc(cc1)N)CC,TP,0.8050471695945134
CC(=O)c1ccc2c(c1)cccc2,FP,0.7116810715722723
OC1C2OC2c2c(C1O)ccc1c2cccn1,FP,0.9869437120889021
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,TN,1.0000000000000002
Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,TN,0.7706552096146516
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,FP,0.8667461799927433
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,TP,0.9832481313199579
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,NA,0.8259851298852636
O/N=C/C=N/O,TN,0.8323664141338458
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,TP,0.906937227231348
NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],TP,0.7586591685782895
O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9062057824618736
CC(=O)/C=C/c1ccco1,TN,0.8666993923432229
COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,TN,0.8964408961836675
Cc1cc(ccc1N)N=Nc1ccccc1C,TP,1.0
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,TN,0.9472197337765673
OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,TN,0.8877158131356029
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,TP,0.9893086760856292
COc1cc(OC)nc(n1)N,TN,0.799815003459717
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,TN,0.8598764105660562
Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9169045416030187
O=C1NC(=O)C(=C(Cl)Cl)C1Cl,TP,0.9603620325657929
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],FN,0.78941762970486
OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,TN,1.0
CC(=O)Oc1cccc2c1nccc2,TN,0.8502342130040628
NC(=O)Nc1nc(C)nc(n1)C(=O)C,TN,0.7403118241352856
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.9359261342139836
OCC(C(C(C(C(=O)O)O)O)O)O,TN,0.9315736709743409
Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TP,1.0
C=CC(=C)C,FP,0.912116390313743
CCCCCCCCCC[C@@H]1OC1,TN,0.9813719904570365
ONc1cc(ccc1C)[N+](=O)[O-],FP,0.8901349990448957
Nc1ccc(cc1)Oc1ccc(cc1)N,TP,0.8966123595095976
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,TP,0.994977800328751
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,TP,0.8998349679272264
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,FP,1.0
CCO,TN,0.9689213322044825
Cn1sc(cc1=O)Cl,TP,1.0000000000000002
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,NA,0.7296606985632695
Oc1ccc(nn1)O,TN,0.9050115276544543
[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,TP,0.9903566871476824
OC(=O)CCN[N+](C)(C)C,TN,0.7853326533639937
CCC(c1ccc(cc1)O)(C)C,TN,0.713521444499124
O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,FN,0.8771200148214651
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,TN,0.9999999999999999
N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,TN,0.8334765098399232
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP,1.0
OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,NA,0.9033775600348192
O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,TN,0.7891981431126718
CCCCOCC(=O)O,TN,0.907069541641772
C[C@H](CN1C[C@@H](OC1=O)C)O,TN,0.9999999999999999
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,FP,0.9999999999999999
[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.979261727155206
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9731464200504859
[O-][N+]1(C)CCC(=CC1)c1ccccc1,FP,0.7796778896123434
Cc1cc(=O)[nH]c(=S)[nH]1,TN,0.8371434881164826
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,TP,0.827636537634615
Oc1nsc2c1cccc2,TN,0.8993231618210205
Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,TP,0.9408441469184172
CCCCCCCCCCCC=C,TN,0.9869272636501677
[O-][N+](=O)c1n(C)cnc1c1ccccc1,TP,0.9012110070300486
C/C(=C\C)/C#N,TN,0.9613988031514743
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,TP,0.9176968764752558
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9929719342581285
Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,0.9858822924013692
O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,FN,0.8672266864855086
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,TN,0.907162417436624
C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,FN,0.8045181682112187
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,TN,1.0000000000000002
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,TN,0.7553783205317205
O=C1OC(=O)c2c1cccc2,TN,0.8262494404709697
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,FP,1.0
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,TN,0.8376934433282661
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,TP,0.8569206743159116
O=C1C=C(C)C(=O)c2c1cccc2,TP,0.7945089267224957
ClC(C(=O)O)Cl,TP,0.9496193498849502
CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,TN,0.7387437465067209
[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],TP,0.996362168796463
CN(CCN(c1ccccn1)Cc1cccs1)C,TN,0.9798666206966931
NNC(=O)c1[nH]c2c(c1N)cccc2,NA,0.0
[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,TN,0.7806520834677801
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,TN,0.9085722186927754
C[N+](Cc1ccccc1)(C)C,TN,0.9999999999999999
CN(N=Nc1ccc(cc1)Cl)C,TP,1.0
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,TP,1.0000000000000002
COc1ccc(cc1)CCC1OC1,TP,1.0
CC(Nc1ccccc1)C,TN,0.9002357923296092
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,FP,0.7859770639924595
CC(=O)c1ccco1,FN,0.9514352936190605
CCCCCN(CCCC)N=O,FN,0.9477513999894118
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,TP,0.9829917946483563
NCCCl,TP,0.9634932572721152
COC(=O)C1=C(C(OC1=O)C)c1ccccc1,NA,0.0
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,FP,0.9486040294790312
CCCOC(=O)C(=C)C,TN,0.8719189926978985
CCCCOCCCC,TN,0.9597470868680014
Cc1ccc(c(c1)[N+](=O)[O-])C,TP,0.8721882417393865
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP,0.997304954039678
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,TP,0.8086632744951153
CCOS(=O)(=O)c1ccccc1,TP,0.8489597743671276
O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,TN,0.9729022906612993
Nc1ccc(c(c1)N)C,TP,0.9577356984836183
CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,TN,0.7894828235202034
Nc1ccc(cc1)Nc1ccccc1,FP,0.8729701027914888
Clc1cccc2c1c1ccccc1o2,FP,0.9755713729797991
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN,0.9542984330588679
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN,0.910232295271499
C[C@H]([C@@H](CCl)Br)Br,TP,1.0
ClCCSCCCl,TP,0.886544011782381
Nc1ccc2c(c1)cc1c([n+]2C)cccc1,TP,0.9187228176971406
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,TP,1.0000000000000002
OC(=O)CCC(=O)CC(=O)C,TN,0.9350136738874619
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,TP,0.8433883636273541
CC(=O)OCc1c2ccccc2cc2c1cccc2,TP,0.9440722422936064
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.8700217006780598
O=C(C(=O)c1ccccc1)c1ccccc1,TN,0.8246700505600454
OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,NA,1.0000000000000002
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],NA,0.9044920923090993
C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP,1.0
Cc1cccc(c1)C(=O)Cl,FN,0.8664355639022502
CCC(=O)O,TN,1.0000000000000002
NC(C(=O)O)CSCCCl,TP,1.0
OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,TP,0.9338530285594553
BrCC(=O)c1ccccc1,FP,0.8819282663687316
COc1c(C(=O)O)c(O)nc2c1cccc2,NA,0.0
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9988411199205182
NN1C(=O)c2c(C1=O)cccc2,TN,0.7876720981465769
[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,TP,0.941019976563292
CC(=O)n1cncc1,TN,0.875895270071414
Cc1cccc2c1-c1ccccc1C2C,TP,0.9662774744766626
C/C=N/N(C=O)C,FP,0.8520888044760705
O=Cc1ccccc1[N+](=O)[O-],TP,0.9405636068823886
[O-][N+](=O)NC(=N)NC,FP,0.8995116093419117
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,TP,0.9977853613061854
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,NA,0.9999999999999999
OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,NA,0.8420324868204155
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,NA,0.0
C=CCN=C=S,NA,0.716120672750921
Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,TP,0.9999999999999998
OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,TP,0.974145783207017
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.9636139967235507
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,FP,0.8878542600268595
Nc1ccc(cc1)Sc1ccccc1,TP,0.846546961348719
ONC(=O)c1ccccc1,TP,0.8300308743035618
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,FN,0.9918245115915765
Fc1cnc2c(c1)ccc1c2cccc1,FP,0.8973822549688784
Nc1ncnc2c1cnn2CC(CN=N#N)O,TP,0.9584846310580047
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,TN,0.9612572223144712
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.928787259493626
OCNC(=O)CCl,FP,0.8605359495396911
CCCCCCCCCCCCCO,TN,0.9863721805722584
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],TN,1.0
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,TP,1.0
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,TN,0.9901491263523611
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP,0.9664064170576859
c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,TP,0.9895627845312336
ClCC1=C(Cl)C(=O)OC1O,TP,1.0
CCN(CC)CC,TN,0.9113026983266901
Fc1cc2ccccc2c2c1cccn2,TP,0.969149054061284
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,TN,0.9757295729014516
Cc1ccc(c(c1)O)C(C)C,TN,0.8105356966162397
CC(OC1OC(=O)C(=C1Cl)Cl)C,NA,0.0
O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN,1.0
CC(=O)N(c1snc2c1cccc2)C,FP,0.8347163661720525
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,TN,1.0000000000000002
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,NA,1.0000000000000002
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,TN,1.0000000000000002
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,1.0
N[C@@H]1CC[C@H](CC1)N,TN,0.8470250504436521
OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,NA,0.7235095250004826
CCC(OS(=O)(=O)C)C,TP,1.0
CN(CC(=O)O)C.Cl,TN,0.9258167787439976
CC(C(CBr)Br)Cl,TP,1.0000000000000002
OC(=O)C1OC1C(=O)O,TN,0.8859247305617283
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,TN,0.9999999999999999
ONC(=O)c1ccc(c(c1)O)O,FN,0.860859137546552
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,TP,0.8890676416303608
CCCCC/C=C\C=C/C=O,TN,1.0
O=Cc1cccc(c1Cl)Cl,TN,0.9313497698760083
C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,NA,0.7373257577202496
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,TP,0.9598896062684357
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],NA,0.881489020224163
Clc1cc2ccccc2c2c1cccc2,TP,0.9107426052125068
CC(=O)Nc1ccc(cc1)N,FN,0.9102642981721923
[O-][N+](=O)c1ccc2c(c1)csn2,TP,0.9593492289367039
ICC[C@@H]1OC[C@H](O1)CO,NA,0.0
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],TN,0.9999999999999999
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,TP,0.8996213020859495
Brc1cc2cccnc2c(c1)C(=O)O,TN,0.9118674598152066
CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,TP,0.8805285950879932
O=NN1CSCC1C(=O)O,FP,0.8549047129461247
[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.9562477093984703
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,NA,0.0
O=CC(=C(Cl)Cl)Cl,TP,0.9401050049779376
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,TP,0.9778995153227698
O=Cc1cccc(c1)Cl,TN,0.9185131683453531
CC(=O)OCC=C,FN,0.8923925688134295
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,NA,0.9782136344058188
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9992605893588558
Fc1cc2cccnc2c(c1)F,TP,0.936027661583875
CCCCCCCCOC(=O)C(=C)C,TN,0.9562817772156319
Oc1cc(O)cc(c1)O,TN,0.7950965893453628
C=CCOC(=O)c1ccccc1N,TN,0.7866772783065343
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,TP,0.9558110106598191
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,TN,1.0000000000000002
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP,0.8829094241850255
Nc1cc(N)c(cc1N=Nc1cccnc1)C,TP,0.9282070867840355
CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.8690734463006301
COc1cc(N)c(cc1N)[N+](=O)[O-],TP,0.8466806174324593
COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,TP,1.0
CCNc1nc(N)nc(n1)Cl,TN,0.9340573619188258
O[C@@H]1OC(=O)C(=C1C)Cl,TP,1.0
CCOC1=CC(=O)C(=CC1=O)NC(=O)C,NA,0.0
Clc1ccc(c(c1)[N+](=O)[O-])N,TP,0.8989807240171077
ClC1CCN(CC1)N=O,TP,0.8014278709533247
Cc1ccc(c(c1O)C)C,FP,0.8971841362775661
ClCCOCCCl,TP,0.9588170348786452
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],FN,0.8111978134284894
CC(=O)/C=C\C1=C(C)CCCC1(C)C,TN,1.0
Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9615850040060689
ClCc1c2ccccc2c(c2c1cccc2)Cl,TP,0.9701477040101391
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,NA,1.0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN,0.9625946934047224
Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,TP,0.8822873967741549
O=NN(CCCC(c1cccnc1)O)C,NA,0.8467556090032495
Fc1cnc2c(c1)c1ccccc1cc2,TP,0.9520427432739156
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,TN,1.0
S=P(N1CC1)(N1CC1)N1CC1,NA,0.9382325655392743
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,TP,0.8873444489846695
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,TN,0.9999999999999999
ONc1ccc(cc1)c1ccccc1,TP,0.9418445139270756
Nc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.9165128438940627
COC12OOC2(C)Oc2c1cccc2,TP,0.8501546548619251
OCC(Cc1ccccc1)CN=N#N,TP,0.7652507822948769
CC(C#N)O,FP,0.9117399293273944
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,0.9858113540614064
O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,TP,0.9470686713317974
CCOC(=O)[C@@H](C(=O)C)Cl,TN,1.0000000000000002
Nc1ccc(cc1)N=Nc1cccc(c1N)N,TP,0.9018799202923272
OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,TN,0.9092108520430531
CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],TN,0.9233800566656445
S=c1scc(s1)c1ccccc1,NA,0.7640118620837913
OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN,1.0
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,FN,0.8512718380279874
C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN,0.9999999999999999
CN(c1nc(nc(n1)N(C)C)N(C)C)C,TN,0.7906503685498815
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],TP,1.0
O=C(c1ccccc1NS(=O)(=O)O)N(C)C,NA,0.0
CC(=C)C=O,FN,0.9546855835915222
ClCc1ccc(cc1)Cl,TN,0.89810175776253
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,TP,0.829268979353235
Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],TP,0.7582120308903229
O=NN(c1ccccc1)C,FN,0.9130320304066857
C[n+]1cccc(c1)OC(=O)N(C)C.Br,TN,1.0
Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,TP,0.8518333867187493
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN,1.0
ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8330919330134566
c1ccc2c(c1)Sc1c(N2)cccc1,FP,0.7460687636572468
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP,1.0
OC(c1c(C)cccc1[N+](=O)[O-])O,FN,0.9047479079704563
OCc1ccc(cc1N)[N+](=O)[O-],TP,0.886447018377371
C=CCCC(C=O)CC,TN,0.9791020751256543
N#Cc1cccc2c1nccc2,TP,0.9126210500413228
CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,TN,0.8421675114867103
Clc1ccc(cc1N)C(F)(F)F,TN,0.8924248754527286
[O-][N+](=O)c1[nH]cnc1c1ccccc1,TP,0.9065142248630291
COC(=O)CCl,FP,0.8925334907760823
OCc1cccc2-c3c4c(-c12)cccc4ccc3,TN,0.9783248398026858
COc1ccc2c(c1)nc(n2C)N,TP,0.834198542280534
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,TN,0.9918580185410958
COc1c2cccc(c2nc2c1cco2)O,TP,0.8552796889691566
Cc1ccc(o1)C,TN,0.780041511944214
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,TN,0.8110354056917886
COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,TP,0.7698080679778657
ClCC(CCl)Cl,TP,0.9623123926429534
CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],FP,1.0
O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,TN,0.9961828663202587
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,TP,1.0
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,NA,0.9999999999999999
CCCCCCCCCCCCCCCCCC1=NCCN1CCO,TN,0.8890714545488796
ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,TP,0.9613258949706266
CCCCCCCCCCCC(=O)C,TN,0.9232970293027838
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,NA,0.0
Clc1ccc2c(c1)cccn2,FN,0.9550555498780927
CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,TN,0.9152107602379701
CCOP(=O)(N(C)C)C#N,TN,0.8115319206717778
CC(C(=O)O)N,TN,0.9668576866235754
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,TN,0.9025696009762562
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,TP,0.945542550340035
Oc1ccc2c(c1)oc(=O)cc2C,TN,0.9007846377755817
NC(=O)c1ccccc1C(F)(F)F,FN,0.9641278942272761
CCCON=O,FN,0.9269032432901195
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN,1.0
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.9369482720511526
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,TN,0.8167643924087431
COc1cc2c(cc1OC)nc1c(c2OC)cco1,TP,0.9055388653910701
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,TN,0.8978612966029565
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP,0.7342145918687312
CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],NA,0.0
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,TP,0.9711665696393228
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,TP,0.9908394686339415
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN,0.8311538175348616
NCCc1c[nH]c2c1cccc2,TN,1.0000000000000002
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,TP,1.0
OCCN(c1ccc(cc1)C)CCO,TP,0.765117876584585
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,TN,1.0
CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],NA,0.0
CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,TP,0.8846827770352272
COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,TN,0.7595306056349731
C=CC(=O)OCC(COC(=O)C=C)(C)C,TN,0.8882084261144176
[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,TP,0.9483068961062178
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,TN,1.0
C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,TN,1.0000000000000002
CCOC(=O)C(=O)C,TN,0.9312888898145122
NCCS(=O)(=O)O,TN,0.9263907157676229
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],TP,0.9761588320311559
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,TP,1.0000000000000002
O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,TP,0.8016811962220853
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.9893086760856292
N#N=NCc1ccccc1,TP,0.9820519561505145
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,TN,0.9402699881781436
Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,TP,0.9211849563776925
BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,TN,0.7591993714689977
O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FP,0.7980328811463749
CC(c1ccc2c(c1)ccc1c2cccc1C)C,FP,0.8804088213504258
Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,FP,1.0
CC(=C)C(=O)OC(C)(C)C,TN,0.9143551913375898
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,TP,1.0
Cc1ccc(cc1C)S(=O)(=O)O,TN,0.9999999999999998
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.9210086420867418
C=CC(=O)OCCOC(=O)C=C,TN,0.8533094980836312
CCCOC(=O)c1cc(O)c(c(c1)O)O,NA,0.8138009104474192
Oc1nc2NC(C(n2c(=O)n1)O)(C)C,NA,0.0
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP,1.0000000000000002
OCCc1cn(c2c1cccc2)N=O,NA,0.7102280811632345
CCO[P@@](=O)(N(C)C)C#N,TN,0.8115319206717778
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,TP,1.0000000000000002
OCCOCCO,TN,0.9642094171999352
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,TP,1.0
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,TP,0.8937861390781162
NNC(=O)CNC(=O)/C=N#N,TP,0.9939086165763517
Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,TN,0.908527781766917
OCCOc1cc(Cl)c(cc1Cl)Cl,TN,0.8207461793197108
C[C@@H](ON=O)CC,FN,0.9362891208480993
Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.9735783529992199
CCN(c1cccc(c1)O)CC,FN,0.8298510090104719
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.9850218643744245
CCNS(=O)(=O)c1ccc(cc1)C,FP,0.8517319971394965
Cc1cc2CCCc2c2c1c1ccccc1cc2,FP,0.9130447397438074
CNc1ccc2c(c1N)cccn2,FP,0.9320323160919246
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,TN,0.9692781770327019
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,TP,1.0
[O-]C(=O)Cc1cccc2c1cccc2.[Na+],FP,0.8509981823867264
NCC(=O)Nc1ccccc1.Cl,FN,1.0
O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,TN,0.985307032756582
c1ccc2c(c1)Oc1c(O2)cccc1,FP,0.8976246354321338
Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP,0.9426576836890995
OC(=O)CCC(=O)O.[Na+],TN,1.0
C(C1OC1)Cc1ccccc1,TP,1.0
O=Nc1cc2OCOc2cc1O,FN,0.8196158141448063
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,FP,1.0000000000000002
Fc1cnc2c(c1)ccc1c2cc(F)cn1,FP,0.7446882381438342
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.8928937742846369
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,FN,0.8469102547623966
N#Cc1ccc(cc1)[C@]1(C)OC1,TP,1.0
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,TN,1.0
Cc1cc(=O)[nH]o1,FP,0.8943823522677303
O=C(Cc1ccccc1)OCc1ccccc1,TN,0.7512769579834385
CC(=O)C1(CCNCC1)c1ccccc1,NA,0.0
O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,TN,0.9554458162443253
O(CC1OC1)CCOCC1OC1,TP,1.0
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,TN,1.0000000000000002
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,TN,0.8854786918993774
Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP,0.9752681245533041
Ic1cc(Cl)c2c(c1O)nccc2,NA,0.0
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,TP,0.9108972996256858
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,TN,0.8552218360370188
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,FN,0.9568569131026385
COc1cc(ccc1OC)CC1CO1,TP,1.0
Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,FP,0.707285131685988
O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,TN,0.9313944302467646
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,TN,1.0
O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,TP,0.9540024293962952
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,TP,0.974394799048242
OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,TN,0.7576511293531476
Cc1ccc(cc1)CC[C@@H]1OC1,TP,0.9154820479129216
c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,TP,0.9170377676817459
Ic1ccc2c(c1)c(N)c1c(n2)cccc1,NA,0.9082117683338317
NCCCCCCN,TN,0.8759463772302248
COc1cc(OC)c(cc1C1OC1C)OC,TP,0.7764543840361837
O1CCOCCOCCOCCOCCOCCOCC1,TN,0.9716069417829128
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.9715489798784541
Cc1ccc(cc1)[N+](=O)[O-],FP,0.9042007182534612
Oc1ccc(c(c1Cl)Cl)Cl,TN,0.9433263280098837
ClCCC(=O)N(c1snc2c1cccc2)CC,TP,0.9544123654668829
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN,1.0
c1coc(c1)c1nc2c([nH]1)cccc2,TN,0.8966159875625286
C[C@@H](c1ccccc1)CCc1ccccc1,TN,0.8296145633494822
O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,TP,1.0000000000000002
C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,TN,1.0
Cc1cccc2c1nn[nH]2,TN,0.9132381789873056
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,FN,0.9598161785184834
CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,FP,0.979027384503908
OCCC#N,FP,0.9488529856652101
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,TP,0.8522347384467244
O=Cc1ccc(c(c1)Cl)Cl,TN,0.9390698240310227
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,TP,0.9711665696393228
CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,TP,0.8910936001794617
Cc1ccc(c2c1c1ccccc1[nH]2)C,TP,0.9263757019872159
[O-][N+](=O)[C@@H](CO)C,TN,0.9385749738385587
c1ccc(cc1)c1ccccc1c1ccccc1,FP,0.9606923335077472
OC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.9357743790935703
Nc1cccc2c1nc1CCCCc1c2,TP,0.886903586434252
C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,TN,0.7584016401643163
c1ccc2c(c1)cncc2,FP,0.9551426811781749
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],TP,0.9153115394274011
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,TP,0.9534112175603462
c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,TP,0.9739561028493887
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP,0.9965890184869861
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,TP,0.9555453867549658
COC(=O)CC(=O)OC,FP,0.7474767974830554
OC[C@H](CN(C[C@H](O)C)N=O)O,TP,0.8200844714643543
CNCCN(c1ccccn1)Cc1ccc(cc1)OC,TN,0.8802405886281572
OCCCl,TP,0.9634932572721152
O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9866399501540075
Nc1nc(nc(n1)O)NC(C)(C)C,TN,0.9616118836235749
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,TN,0.959978226572321
CCOC(=O)NNc1nncc2c1cccc2,NA,0.9999999999999999
Clc1ccc(c(c1)N)C,FP,0.9574293858469597
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,FP,0.847828743308923
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,TN,0.9785699231179723
O=NN1CCCC1,TP,0.9305677131528375
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,TP,0.9410775622204548
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP,1.0
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,FN,0.9472544327708003
CC(OC(=O)C)C,TN,0.8973001596201184
ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP,0.8784640881566393
O1CCOCCOCCOCCOCC1,TN,0.961461317688812
O1OC2c3c(C1c1c2cccc1)cccc3,FP,0.8011558105042906
O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,TP,1.0
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9616533672649829
O=Nc1ccccc1c1ccccc1,TP,0.9287949336454736
OC(=O)c1ncc(cc1Cl)C(F)(F)F,TN,0.8368276112446373
O=c1ccc2c(o1)cccc2,TP,0.8770522474640363
CCCC(=O)OCC,TN,0.90610253998915
CNC,TN,0.9056351112558041
OC(=O)CP(=O)(O)C,TN,0.8931887288361633
CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,FP,0.8866964349938036
CCN(c1ccc(c(c1)O)N=O)CC,FP,0.9999999999999998
Nc1ccc(c(c1)N)/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,TP,0.9895573326719691
OCCNCCO,FP,1.0000000000000002
Cc1ccccc1c1nc2c(o1)cccc2,TN,0.8738826689869493
CC1CS1,TN,1.0000000000000002
C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,TP,0.887756297089862
CC(C(=O)O)Cl,TN,0.9245262036580446
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,TP,0.8795443503559834
O=CC1=CCCC2(C1(C=O)C2)C,NA,0.0
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],TN,0.800341412312729
CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP,0.9933886272130275
CCCCNCCCC,TN,0.9626665202041326
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,TN,0.8277649648656834
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9468568581517518
c1ccc2c(c1)nc1c(c2)cccc1,TP,0.9081514559033381
CN(C[C@@H](Cl)C)C,FN,0.8894750350868142
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],TP,0.9099926440424283
N#CCCCCC#N,FP,0.7777340901982003
CNC[C@@H](c1cccc(c1)O)O.Cl,TN,1.0000000000000002
CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,TN,0.7927318355040814
Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],FP,0.9480629380285569
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,TP,0.9753570653260528
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP,1.0000000000000002
CC([N+](=O)[O-])(Cl)C,TP,0.9421081071766506
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP,0.9999999999999998
OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP,1.0
CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN,0.9999999999999999
Cc1cnccn1,TN,0.9525794574512099
Nc1ccccc1Cl,TN,0.9486420532569595
Cc1ccccc1OC[C@H]1CO1,TP,0.913858950410066
COc1ccc(c(c1)OC)N,TP,0.9999999999999999
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,FN,0.9401555828183396
Cc1cc(nc(n1)N)C1CC1,TN,0.9036135567137803
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,TP,0.9591327010085346
C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,TN,1.0
ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,TP,0.957373691132641
C1CC[C@H]2[C@@H](C1)O2,FN,0.9019394266944117
Clc1ccc(cc1)[S@](=O)C,TN,1.0
OCCNC(=O)[C@H](O)C,FN,1.0000000000000002
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,NA,1.0000000000000002
COc1cc(C=O)ccc1O,TN,0.8369297984775262
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,TP,0.979936149733315
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,NA,0.7286121429759024
Oc1ccc(c2c1cccc2)O,FN,0.8965562872524752
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FN,0.7628397628091612
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,FN,0.9772426885679646
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,TP,1.0000000000000002
COc1cccc2c1C(=O)c1c(C2=O)cccc1,TP,0.8610763186103895
Cl[C@@H](c1ccccc1)C(=O)Cl,TP,1.0
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,TP,1.0
ClCc1ccccn1,TP,0.9509960279697413
Fc1ccc2c(c1)sc(n2)C(O)C,NA,0.8749896558533575
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,FP,1.0000000000000002
CCCCC/C(=C/c1ccccc1)/C=O,TN,0.9999999999999999
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,TP,1.0
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,TN,0.9999999999999998
OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,FN,1.0000000000000002
OCc1c2ccccc2cc2c1cccc2,TP,0.9602683186260436
OC(=O)CCCCC(=O)O,TN,0.9085484708014498
O=C/C=C\c1ccccc1OC,FN,0.8454737161455612
OC(=O)C(Cl)(Cl)Cl,TN,1.0
NCc1cccc(c1)CN,FP,0.832192630303942
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,TN,0.9116273352733213
ONC(=O)c1ccccc1O,TP,0.7437170635296226
FC[C@H]1CO1,TP,0.93410702940579
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,TN,0.8171149880322195
CNC(=O)Oc1cccc2c1cccc2,FP,0.8143760511730658
CCNCC,TN,0.9625954040393676
Nc1ccc(c(c1)O)C,TP,0.9452296364773917
NC(=N)N,TN,0.9656370078363292
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,TP,0.9516650374104457
Cc1ccc2c(c1)cccc2[N+](=O)[O-],TP,0.9432226561688558
CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP,0.8152263549200269
NC(=O)OC1CO1,FN,1.0000000000000002
O=CN(c1ccc2c(c1)cccc2)O,TP,0.8129147623312846
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,TP,0.9903566871476824
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,TP,0.9910905367822592
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,TP,1.0
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8695825229721993
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],TN,0.9999999999999998
OC(=O)COc1ccc(cc1)Cl,TN,0.9167742079347508
O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,TN,1.0
O=c1cc(n(n1c1ccccc1)C)C,TN,0.7417241961395808
CCOS(=O)(=O)c1ccc(cc1)C,TP,0.930566225604745
Nc1cc2nc3ccccc3nc2cc1O,TP,0.9126390782475591
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,TN,0.7647279848599641
O=Cc1ccc(cc1)O,TN,0.9143767327865387
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,TN,0.916712286041409
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,FN,0.8520863712743815
Nc1ccccc1C(F)(F)F,TN,0.8736963367264035
COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,TP,1.0000000000000002
ClCCCN(C)C,FN,0.8802478356668344
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,TN,0.8346131753685339
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,TN,0.8938824992204255
Clc1ccccc1,TN,0.9269087516496298
Nc1ccc(cc1O)c1ccc(c(c1)O)N,TP,0.8860385318624739
ONc1cccc(c1C)C,TP,0.9412983717517667
OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP,1.0000000000000002
Clc1cccc2c1cccn2,TP,0.9959250616504354
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,TN,0.9889040474253513
Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,FP,0.8221314751875852
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,FP,0.9313088061626551
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,TN,0.9375189324018339
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9626617467382609
CCOP(=S)(OP(=S)(OCC)OCC)OCC,FN,0.8669289407532278
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,TP,1.0000000000000002
CC[n+]1c2ccccc2nc2c1cccc2,TP,1.0000000000000002
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,NA,0.8879247536135612
CCCCN(CCC(=O)C)N=O,TP,0.9225593231483347
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,FP,0.9838063638821439
CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,TN,1.0
CC(CC1NC(=O)CNC1=O)C,NA,1.0000000000000002
Cc1nc(N)nc(n1)N,TN,0.9036795443268778
OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.9411974906502834
c1ccc2c(c1)cc1c(c2)cccc1,TP,0.8974968124786291
O=C1C(=O)c2ccccc2-c2c1cccc2,FP,0.9106929352595071
O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,TN,0.9999999999999999
ONc1ncnc2c1ncn2C,TP,0.7729098427807938
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,FN,0.8652694003515676
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,NA,0.7131744788969822
NC(=O)C[C@H]1CO1,FN,0.8830349337887475
CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,NA,0.0
CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,TN,1.0
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP,0.9966992213906142
Clc1cccc(c1)NC(=O)N(C)C,TN,0.9193529922862901
[O-][n+]1c[nH]c2-c(c1N)ncn2,TP,0.9851392886128082
Clc1c(O)cccc1Cl,TN,0.9086378193327789
COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,TP,0.91845441071903
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],TP,0.8036706970551423
CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,TN,0.8633038672789788
CCCCCCCCCCCCN(N=O)C,FN,0.8794528614826574
OC1C2OC2c2c(C1O)c1cccnc1cc2,FP,0.9634408463409151
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.9670336126067103
Clc1nncc2c1cncc2,TN,0.9086025642752529
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.9942538298167402
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,FP,0.95165207346457
CCCCOB(OCCCC)OCCCC,FP,0.9226123528470241
Cc1cccc2c1-c1ccccc1[C@@H]2C,TP,0.9662774744766626
CC(=O)c1ccccc1,TN,0.9053489954992499
CCC(C)C,TN,0.9521687113273981
NC(=O)N(c1ccccc1)c1ccccc1,TN,0.8817947788944617
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP,0.8362611637210524
Sc1ccccc1,TN,0.9191653855655008
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TN,0.9509368305063775
Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9726949641100753
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,FN,0.766670842517361
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TP,1.0
CC(=C)C1CO1,TN,0.9173953035544233
ClCCNc1ccc(cc1)CCCC(=O)O,NA,0.0
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP,1.0
[O-][N+](=O)[CH-]CCCC,FP,0.913250900788888
CCCCN(CC(=O)CC)N=O,TP,0.9497720885102477
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)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,TN,0.996389725385856
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.9391703957711288
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9110287005449484
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.930953609592569
Nc1cccc(c1)C(F)(F)F,TN,0.9464048840578431
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,TN,0.791297218085522
BrC1=C(Br)C(=O)OC1,TP,0.8515490504307813
CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,TN,0.9510264745865012
O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,FP,0.8913575492262226
CNC(=O)N(C(=O)C)O,TP,0.8390082641957257
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],TN,1.0
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,TP,0.8991601816071899
CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,TP,0.9999999999999998
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,TP,1.0
[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],TP,0.9103563747511039
Cc1cc2ccccc2c(c1)[N+](=O)[O-],TP,0.9334833341661136
OC/C=C(/CCC=C(C)C)\C,TN,1.0000000000000002
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FN,0.910544590229057
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,NA,0.7134706839878528
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,TN,0.8890672196945051
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,TN,0.8237835317057508
C=C[C@H]1CO1,TP,0.9328692040532761
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,TN,0.9901491263523611
O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,TN,0.9951270844647253
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,TP,0.9205201745954407
ClCCOC(=O)Cl,FP,0.8364950489254929
C[n+]1c2ccccc2c(c2c1cccc2)N,TP,1.0
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,FP,0.716946153131775
CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,TN,0.7525121505398985
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,TN,1.0
CC(C(O)C)O,TN,1.0
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,TN,1.0
Cc1ccc(c(c1)O)O,FP,0.9363964663855036
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.9725403955218809
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,NA,0.0
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,TP,0.9817382620677865
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN,0.9999999999999999
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,TN,1.0000000000000002
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,TP,0.9823405711239827
BrCCC(CCBr)(CO)CO,TP,0.8066996621166974
O=C1COC(=C1O)C,FN,0.9089064683404163
OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,TP,0.9899349461730023
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,FP,0.9614923049806846
CCNC(=O)CC[C@@H](C(=O)O)N,TN,0.9999999999999998
Cn1c(O)nc(nc1=O)NC(C)(C)C,TN,0.7976437842043343
N#CCc1ccccc1[N+](=O)[O-],TP,0.7982124864259029
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,NA,0.0
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,TP,0.9306775704768367
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,TP,0.9880497339368812
Nc1ccc(cc1)Cc1ccc(cc1)N,TP,1.0
Nc1ccc(cc1)[N+](=O)[O-],TP,0.9238113809429256
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,TN,0.9018923468419108
Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,TP,0.909341383851345
C=CCNCC=C,TN,0.8762212676082184
[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,TP,0.9509946936950804
O=C1C=CC(=O)c2c1cccc2,TP,0.8426386650769699
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,FN,0.986041881585526
OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,NA,0.855431886620614
CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP,0.9999999999999999
CCN1CCOCC1,FN,0.8900841230541989
C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN,1.0
Nc1ccc(cc1)C(=O)N,FP,0.9464238409613398
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,TN,0.9123124077870028
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,TP,0.9187228176971406
OCCCCCl,FN,0.9031230766698956
CC(=O)Nc1cccc(c1)O,FP,0.915651141621815
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,TN,0.9999999999999998
COc1c(OC)c2occc2c2c1ccc(=O)o2,TN,0.9025862497336191
OC(=O)c1cccc(c1C)[N+](=O)[O-],TP,0.9083044664454937
CCN(CCCC(=O)O)N=O,TP,0.9430725453444236
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,TN,0.8598764105660562
CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],TP,0.8702930445625818
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,TP,0.9541718351515424
CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,TP,0.9810001935389991
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,TP,0.7763252509656811
COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,1.0
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,TN,0.9707785804867285
COC(=O)CC(=O)C,TN,0.8451111609595972
O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,FN,0.8891689541841273
CC(CN(CC(C)C)N)C,FN,0.889114457883732
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,FP,0.9817188515739398
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,TP,0.9659147259401857
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,TN,0.9595623842027086
Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,TP,0.9617802477328845
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,TN,0.8975254421368554
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,TP,0.9251016645774355
ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,TP,0.9741028228044976
Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,FP,0.965892416807552
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,FN,0.9785699231179723
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9387184185050563
O=NN1CN2CN(C1)CN(C2)N=O,TP,0.762561649748713
C[C@H](CO)Cl,FN,1.0000000000000002
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9190293524507933
Nc1ccc(cc1)c1ccc(cc1)N,TP,0.9999999999999999
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,TN,0.946287259921104
O=Cc1ccc(cc1)C,TN,0.8936748182986839
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,FP,1.0000000000000002
Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,FN,0.9474263014364056
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,TP,0.8700387860456643
CCCCOO,TP,0.9486505011772254
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,TN,0.8171149880322195
CCc1ccco1,TN,0.8865450797358712
Cc1c(N)c(C)c(c(c1C)N)C,TN,0.8082142396752849
OC(=O)CCc1c[nH]c2c1cccc2,TN,0.859041032111272
CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,FN,0.9086871707898365
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,0.9210185643025096
Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,TN,0.9013040034100365
Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP,0.996249115906001
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP,0.9876718218404016
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.8607513124641729
NC1CCCC(C1)N,TN,1.0000000000000002
CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,FN,0.8026500666819811
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,NA,0.0
O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,TN,1.0
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP,1.0
COP(=O)(OC=C(Cl)Cl)OC,FN,0.7725921316724281
c1ccc2c(c1)snc2,TN,0.9555284921957098
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,TN,0.9823342570591401
NNC(=O)c1ccncc1,FN,0.7808449006852747
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP,0.911447195055178
O=NN(c1ccccc1)c1ccccc1,TN,0.880996971568958
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,TN,0.7869545055871433
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,TP,0.8905979429315686
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,TP,0.933545621587104
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,TN,1.0
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP,1.0000000000000002
O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,TP,0.9069929740542495
N#Cc1cccc2c1cccc2[N+](=O)[O-],TP,0.8303184406751615
OCCN(N=O)CCO,TP,0.8965415135162649
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,FN,0.9140820802124926
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,TN,1.0
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN,1.0000000000000002
NC1c2ccccc2-c2c1cccc2,FP,0.8774722837481079
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,TN,1.0
O=C1C=CC(=O)C=C1,TN,0.8625839658182274
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,FN,0.9630388633902075
OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,TN,0.9381688804953052
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,TN,0.9544097163247076
COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,TP,1.0
CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,TN,0.8982679632934393
Oc1ccc2c(n1)ccc1c2nc(n1C)N,TP,0.8532064587833948
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,TN,0.958376107336763
CCOC(=O)N(C)C,FN,0.9082298038579341
O=C1c2ccccc2-c2c3c1cccc3ccc2,TP,0.9140810491891953
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,TP,0.8564558420243625
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,FP,1.0000000000000002
CCOC(=O)C=C,TN,0.9547983763289968
O=Nc1ccc(cc1)Nc1ccccc1,TP,0.8508647551948385
CCC(=O)/C=C/C1C(=CCCC1(C)C)C,FP,0.8725651837704896
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,NA,0.0
Oc1cccc(c1)N(C)C,FN,0.8210455131708272
NC(=N)NS(=O)(=O)c1ccc(cc1)N,TN,0.8425042850722329
CC(c1ccccc1)CCN=N#N,TP,0.9221429296971992
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],NA,1.0000000000000002
ClCC=CCCl,TP,0.9999999999999999
CCOC(=O)N(N=O)CC,TP,0.8819147358185019
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,FN,0.7631870910825214
[O-][n+]1ncc2c(c1)nccc2,TN,0.9863668448872599
c1ccc2c(c1)cccc2,FP,0.869467100869952
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN,0.9444789051983219
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,TP,0.9999999999999999
CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,TN,0.7929175998253376
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,TP,1.0000000000000002
CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,TP,0.8956218257121803
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,TN,0.8316227310457311
O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,TN,0.765167474278596
Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.966090127938404
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,TP,0.9999999999999999
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.8871398467403087
O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,TN,1.0
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,NA,0.0
O=c1cn[nH]c(=O)[nH]1,FN,1.0000000000000002
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],TP,0.9313817920931813
CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,TP,0.9999999999999999
COc1cccc2c1C1(C)OOC1(O2)C,TP,0.9286116890378785
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,FP,0.8333781109581021
CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,TP,0.8950741235086642
COc1cc(OC)[nH]c(=O)n1,NA,0.7764607350160826
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,TP,0.7817540395397221
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.9897107260480437
ClC(c1ccccc1)(Cl)Cl,TP,0.8793360214918343
Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,TN,0.779703233958156
COCCOC(=O)c1ccccc1C(=O)OCCOC,FN,0.7934727678447138
CSCCC(C(=O)O)N,TN,0.9027255900522405
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,TP,0.8207891206511451
Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.9538967426404003
ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,TP,0.9905385268295671
CC(c1ccccc1)Cl,TN,0.9237977125479958
CCN(C(=O)Cc1ccccc1)CC,TN,0.8402270819294076
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,TP,0.8594147144295146
Ic1cccc(c1)[N+](=O)[O-],TN,0.8964478972174736
CCCCCCCCCCO,TN,0.976837688406089
Clc1cc(Cl)c(cc1Cl)Cl,TN,0.8517671048837689
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,FP,0.9821659355108789
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,TN,1.0
COc1c(N)cc(c(c1C)N)C,FP,0.9200818542389003
Oc1cc(O)cc(c1)O.O.O,TN,0.7950965893453628
Sc1nc2c([nH]1)cccc2,FP,0.9019033856476439
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,TN,1.0
Clc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.8960227629250888
Clc1cc(N)c(c(n1)C(=O)O)Cl,TN,0.951546978777257
NCC=C,TN,0.9595913450964799
Cc1ccc(c(c1)[N+](=O)[O-])N,TP,0.9470929935493624
n1ccc(cc1)c1ccccn1,TP,0.8931132452702197
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.9561046164322944
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,TP,0.9999999999999998
NCCc1c[nH]c2c1cc(O)cc2,TN,0.8393855856035279
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],TN,0.9531959992597323
CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,TN,0.9820647085478362
OCCn1c(CO)ncc1[N+](=O)[O-],TP,0.8120088215522396
Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,NA,0.0
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP,0.8784640881566393
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,NA,0.0
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN,1.0
CCNc1snc2c1cccc2,TN,0.904973472887088
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,TP,0.9816540592340357
COS(=O)(=O)C(F)(F)F,NA,0.7309709296694876
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,TN,1.0000000000000002
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,NA,0.8961690077484413
NC(=O)CCCCC(=O)N,FP,0.7990399388096087
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TN,0.9430649606412457
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,FN,0.9474263014364056
c1cccnc1,TN,0.936419013271783
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,TP,0.9185867955627832
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],TP,0.9990339104141135
[O-][N+](=O)c1cccc2c1[nH]nc2,TP,0.9463797943571806
O1C[C@@H]1[C@@H]1OC1,TP,0.9126805147545146
Nc1ccc2c(c1)cc1c(c2)cccc1,TP,0.9698367009407461
O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP,1.0000000000000002
Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,TN,0.9172725265278481
OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,TP,1.0
BrCC(=O)c1ccc(cc1)c1ccccc1,NA,0.7003084545735576
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],TP,0.904452868000271
COC(=O)C(Cl)C,TP,0.9298025650176679
ClC[C@H](O[C@@H](CCl)C)C,FN,0.8563068958565804
CNC(=O)CSP(=O)(OC)OC,TP,0.8720891295168351
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],TP,0.850659077735468
C1N2CN3CN1CN(C2)C3,NA,0.7205154528135526
C[N+](Cc1ccccc1)(C)C.Cl,TN,0.9999999999999999
O=S1(=O)CCCO1,TP,0.9244331637329801
OCCN(C(=O)Nc1ccccc1)C,NA,0.0
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,TN,0.8394066414038672
Oc1ncc(c(n1)O)F,TN,0.8249136593855753
COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,TN,0.7568297959498044
CCSCSP(=S)(OCC)OCC,TN,0.879254263543691
OCC([N+](=O)[O-])(CO)Br,TN,0.7501985013704248
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN,0.9522752393701265
OC[C@H]([C@H](CO)O)O,TN,0.9999999999999998
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,NA,0.0
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,TP,1.0
OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP,1.0
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.9056451654504142
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,TP,0.7839668606330582
NC(=O)c1c(Cl)ccc(c1Cl)O,TN,0.9513197243409295
Cc1cccc(c1)Br,TN,0.8432426674970506
Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,TP,0.8996944333773866
O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,TP,0.944771679705821
CCCOC(=O)c1ccc(cc1)O,TN,0.9102890805190408
O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.9410480569546029
CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,TP,0.8022441255023278
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,TP,0.9777500363431584
OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],TP,0.933362934153396
Nc1scc(n1)c1ccccc1,TP,0.9076011094753227
CN(N=O)C[C@H](O)C,FN,0.9206748724766375
Clc1cc(Cl)c2c(c1)c(N)sn2,FN,0.9158490132629049
NC(C(=O)O)CSC(C(Cl)Cl)(F)F,FP,0.9506915653622647
Nc1ccc(c(c1C)N)N=Nc1ccccc1,TP,1.0
Clc1ccc(c(c1)Cl)[N+](=O)[O-],TP,0.9401066192385069
OCCCCN(CCO)N=O,TP,0.9126162488609195
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,TP,0.9631369580262438
c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,TP,0.9877179579338484
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,TP,0.9895627845312336
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],NA,0.0
Oc1cc2nnsc2c(c1)C(=O)O,TN,0.8933660795798009
CCCCCCCCCCCCCC[C@@H]1OC1,TN,0.9922195191866732
[N-]=[N+]=NC[C@@H](CO)O,TP,0.9938405069632162
[O-][N+](=O)c1cccc(c1Cl)Cl,FP,0.9252370576727169
CCCCCOC(=O)C=C,TN,0.9695487335799672
OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,FP,0.9117585095532287
CC(=C)OC(=O)C,TN,0.8898835784016043
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,FP,0.9114047566524648
OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,TN,1.0000000000000002
CCOC(=O)c1ccc(cc1)N(C=O)O,NA,0.0
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN,0.8334549540087428
Oc1ccc(c(c1)C)Cl,TN,0.9250136119651444
Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.8465780752156369
CC(=O)/C=C/c1ccc2c(c1)OCO2,TN,0.9999999999999998
Fc1c(F)c(F)c(c(c1Cl)F)Cl,NA,0.8580055034392777
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,FN,0.9589086728045223
OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,NA,0.0
BrC(C(=O)O)Br,TP,0.9492613241481022
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,TP,0.9398382655640904
C[n+]1ccc(cc1)c1ccccc1,TN,0.8517933988767256
OC(=O)CC(=O)O,TN,0.8139061102272794
CCNN=NCC,FN,1.0000000000000002
NC(=O)C1CO1,TP,1.0000000000000002
OCC(C(C(=O)NCCC(=O)O)O)(C)C,TN,0.9375788159995938
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,TN,0.8314494933675429
COP(=O)(SC)OC,TN,0.9089111556482435
Clc1cc(Cl)c(c(c1)Cl)O,TN,0.9463261716157335
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,TN,0.8012889972942636
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],TP,0.9706789942308301
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,TP,0.8595184505469764
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,TP,0.7735108248135032
Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP,0.9678683011070595
Oc1ccc(c(c1)Cl)Cl,TN,0.9559714932342195
OC(=O)/C=C/c1c[nH]cn1,TN,0.7805554994533999
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP,0.8839367511409203
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,TN,0.9877298016028031
CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,0.9858113540614064
ClCCP(=O)(O)O,TN,0.8697926411663601
C/C=C/c1ccc(cc1)OC,TN,0.9269590338723702
[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,TP,0.9579437514963871
C1CCCCCC2C(CCCC1)O2,TN,1.0
CC(=O)Nc1snc2c1cc(Cl)cc2,TP,0.9180404466407273
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN,0.897968711020542
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN,0.9999999999999998
CCN(c1ccccc1)N,FN,0.8869459462096183
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,TP,0.8547095261690746
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP,1.0
Cc1ccc(cc1)Cc1ccccc1,TN,0.8048656303776178
COCN(c1c(CC)cccc1CC)C(=O)CO,NA,0.7875137246341403
Clc1ccncc1,TN,0.8452284589634911
CC(CCOC(=O)C)C,TN,0.8988972103078297
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,FN,0.9508234378748125
CN(c1ccc(nn1)NN)C[C@H](O)C,NA,0.7428650339922768
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN,0.9999999999999999
CCNc1nc(Cl)nc(n1)NC(C)(C)C,TN,0.937579803005409
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,FP,0.9963829852390085
OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN,0.9072831305136653
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,FP,1.0
CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,TP,0.9999999999999999
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,TN,0.9567466454382548
COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,TN,0.9214705435043137
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,TP,0.9536475270761482
ClC(=O)c1c(Cl)cccc1Cl,FN,0.942837309787936
FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,TN,0.7859723158728487
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP,1.0000000000000002
O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,NA,0.7227800398060569
ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,NA,0.0
ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,FP,0.923262344797474
OC1C=Cc2c(C1O)c1cccnc1cc2,FP,0.9456272666516136
CC/C=C/[C@H](C=O)CC,TN,0.9791020751256543
CC/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0
CCCC[C@H](COS(=O)(=O)O)CC,TN,0.802177662916252
CCN(N=O)C=O,TP,0.947232079544689
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN,0.8504892442850104
Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FP,1.0000000000000002
CC(COC(=O)C(=C)C)O,TN,0.9126020969301523
Cc1ccc(cc1)/N=N/NCc1ccccc1,TP,0.9866005468340993
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,TN,0.8606272388905267
c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,TP,0.9596782255997943
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,FN,0.9597977612079599
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,TP,0.8899800407386392
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,TP,0.9966992213906142
BrCCBr,TP,0.9498128649336928
ClC(C(=O)C(Cl)(Cl)Cl)Cl,TP,0.9020008155695303
CC(=O)Oc1ccccc1C(=O)O,FP,0.7995263987484428
OCCN(c1ccc2c(c1)cccc2)CCO,NA,0.765117876584585
c1ccc(cc1)NN=Nc1ccccc1,TP,1.0
COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,TN,1.0
CCOc1ccc2c(c1)sc(n2)N,TP,0.855004617032317
Cc1ccc(c(c1)C)C,TN,0.9373543538699469
CC1(C)C2CC3C(C1C2)(C)O3,TN,0.9999999999999999
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,FN,0.9746494572636655
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,FP,0.9165479781630554
COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],FP,0.8897335472727108
Nc1cc([N+](=O)[O-])c(cc1F)N,TP,0.8612726561397513
OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TN,1.0000000000000002
COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,NA,0.0
COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,TN,0.7491227452642559
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],TP,0.930699597749526
CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,0.9999999999999998
Fc1ccc(c(c1)F)N,TP,0.9014463864190145
Cc1ccc(c2c1ccc1c2cccc1)C,TP,0.9640359821006828
Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,TN,0.9999999999999999
CSCNc1ccccc1C(=O)C,FP,0.7860377957059308
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,FP,0.9944757572671137
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],TP,0.9706789942308301
CCc1nc2c(nc1CC)ccc(c2C)NC,TP,0.8624569314855777
OC(=O)C(c1cccc(c1)Oc1ccccc1)O,TN,0.7318904464878156
O=C(c1ccccc1)C(=O)C,TN,0.8641925292998973
Oc1ccccc1Cl,TN,0.935790021511129
CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,TN,0.9986075801890109
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,1.0
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,TN,0.9392229180185808
OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,TN,0.9436012814176891
COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,FN,0.9197717683687551
O=Cc1ccc(cc1Cl)Cl,TN,0.9423554638858518
O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,FP,0.7754977081349915
NNS(=O)(=O)c1ccc(cc1)C,NA,0.8412904037778569
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,NA,0.9999999999999998
c1ccc(cc1)Nc1cccc2c1cccc2,FP,0.9725437668879234
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,TN,0.9842668529083279
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,TN,0.9690329197434242
Cc1cccc2c1ccc1c2cc2c(c1)cccc2,TP,0.997859722805912
O=C/C(=C(/C(=O)O)\Cl)/Cl,TP,0.8726720359334527
C=Cc1ccccc1Cl,TN,0.8605008219498522
CN1CCC=C2C1CCc1c2nc(s1)N,NA,0.0
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,TP,0.9250472692833999
COc1ccc2c(c1)C1CCCCC1C1C2O1,TN,0.825525616951732
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,0.9741932554127725
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,TP,1.0
OC(=O)/C(=C(/C(=O)O)\C)/Cl,TN,0.9284222819251755
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,TP,0.9413330521652806
Nc1c(C)n(n(c1=O)c1ccccc1)C,NA,0.0
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,TN,0.9696505249382745
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,TN,0.7512769579834385
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.9575436251098878
Oc1ccccc1/C=N/c1snc2c1cccc2,FP,0.9431603957122935
NC(=O)c1cnccc1C(F)(F)F,TN,0.9641278942272761
Nc1ccc2c(c1)s[nH]c2=O,NA,0.7139940714932315
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,TP,0.8489389217092853
OCCC(C)C,TN,0.9342397924393004
ClCc1cccnc1,TP,0.9509960279697413
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,FP,0.9837024515279142
OCCN(C(=O)OCC)N=O,TP,0.8270179703776361
ClC(c1ccccc1)C(=O)Cl,FN,1.0
CC(OC(=O)C(=C)C)C,TN,0.9143551913375898
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,TP,0.8608353904820759
c1ncc[nH]1,TN,0.9627212750820426
NC(=N)c1ccccc1,TN,0.9456819724148661
O=NN1CC[C@@H]([C@H](C1)Br)Br,NA,0.7673219201812407
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],TP,0.8737840367773864
COc1ccccc1O,FP,0.9237502223653526
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,TP,0.9600983877581916
N/N=c/1\sc2c(n1C)cccc2.Cl,TP,1.0
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],NA,0.0
CCOc1snc(n1)C(Cl)(Cl)Cl,NA,0.0
O=c1[nH]cc(cc1O)C(F)(F)F,FN,0.8218387336286798
ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,TP,0.9560193977565766
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,TN,0.8605018150881659
O=C1c2ccccc2C(=O)c2c1cccc2,TP,0.858092193532485
Cc1cccc2c1c1ccc3c(c1cc2)cccc3,TP,0.9868214006477081
BrCC(=O)Nc1ccc(cc1)C,FP,0.8519311302067644
CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,TN,0.9539459890259174
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,TP,0.9787038781545094
c1ccc2c(c1)c1ccccc1cc2,TP,0.8828875962449776
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],TN,1.0
C=CCc1ccc(c(c1)OC)O,TN,0.9170344445328787
O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,FN,0.7747523714409362
OCCNC(=O)C(O)C,FN,1.0000000000000002
[O-][N+](=O)c1nc2c(n1C)cccc2,TP,0.8485577824961957
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.9389928817646496
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.9992555899951895
[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,TP,0.9387643472337928
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,TP,1.0
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,TP,0.857699278905324
O=C1OC2=CCO[C@H](C2=C1)O,TN,0.7061959550355256
Oc1ccc2c(c1)nc([nH]2)N,FN,0.8755060852591761
O=C1C(=O)C2(C(C1CC2)(C)C)C,TN,1.0
C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,NA,0.9275259892066601
OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,TN,0.9809475308530208
CNC(=O)Oc1cccc2c1cccc2,NA,0.8143760511730658
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,NA,0.7730787627567376
Fc1ccc2c(c1)sc(n2)O,FP,0.7418542631078847
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,FP,1.0000000000000002
CC(=O)N(c1ccc(cc1)c1ccccc1)O,TP,0.8409200918312622
ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,FP,0.9900731899009667
Nc1ccc2c(-c3ccccc3C2)c1,TP,0.9154374080460702
Nc1nc2c(n1C)ccc1c2cncc1,TP,0.9873709112123922
[O-][N+](=O)c1ccccc1,TN,0.9151413516906751
C=CC=O,FN,0.9238015236330767
Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,0.8284236921615761
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,TP,0.978684935029788
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,TP,0.9528554802089026
O=C1c2cc(ccc2OC21CC2)C(=O)C,NA,0.0
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,TN,0.837265124090472
OC(=O)COc1ccc(cc1C)Cl,TN,0.9001179966336308
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN,0.8067286093647396
CCN(C(=S)SSC(=S)N(CC)CC)CC,FP,0.7691692964632455
Cc1cccc(c1)C,TN,0.8678311895512772
[O-][N+](=O)[CH-]C,TN,0.9787411533251787
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,TP,0.8524159862621846
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.9210132913772876
CC(=O)NC(C(=O)O)CCP(=O)(O)C,TN,0.7416674576845235
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN,0.9371277929279135
O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,FN,0.8179521543233782
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,TN,0.8809921923407843
[O-][N+](=O)c1nc2c([nH]1)cccc2,TP,0.8394249936857666
Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.9825598025446819
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,TN,0.9744339059928061
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,TN,0.7416719152427641
Fc1cccc2c1ccc1c2nccc1,TP,0.9616470756527947
CCCCCCC[C@@H]1CCC(=O)O1,TN,1.0000000000000002
OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,TP,0.9483329492218758
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,TN,1.0
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,TP,0.8606255941616996
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,TP,0.9321846741864825
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,FN,0.8835346352511582
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,NA,0.7934788037925592
OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,NA,0.8905403632490445
O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,TP,0.7451890397297174
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8527758785693431
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,TP,0.8225220068812198
Cc1ccc(c(c1)N)N,TP,0.9577356984836183
Cn1c(N)nc2c1cc(cn2)c1ccccc1,TP,0.8544427568540124
OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,TN,0.9458452414324685
N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,TN,0.8822459136845711
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP,0.9571181973979441
c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,TP,0.9877179579338484
Cc1ccc(c2c1cccc2)C,TN,0.9331222032984238
ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,TN,1.0
c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP,0.9888648984546626
Clc1ccc(cc1)C[C@@H]1OC1,TP,1.0000000000000002
ClC(=O)Cc1ccccc1,FN,0.8956363947438657
Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,TN,0.8803068905319272
C1CCNC(=O)N1N=O,TP,0.8604190622311821
Nc1cc([N+](=O)[O-])c(cc1C)N,TP,0.9279054449908751
CC(C[C@H](O)C)C,TN,1.0
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP,0.9374194883345944
COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,FP,0.9777500363431584
ClCC(CBr)(Br)C,TN,0.9999999999999998
OC1CC=Cc2c1nccc2,TN,0.8503633067872142
C/C=C/c1ccc(cc1OC)OC,TN,0.8704894532275754
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,NA,0.0
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,TN,0.9389275926852001
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,TN,0.9680525501801338
Cn1ccnc1S,TN,0.8549133587570708
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,TP,0.9475634112087218
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,FN,0.9644799910517098
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,TN,0.9331951142549216
CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,NA,0.0
CCC(=O)Nc1ccc(c(c1)Cl)Cl,TN,0.7021502466376033
O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,TN,0.8504296409321073
O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,TP,0.9146598099430732
O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN,0.9999999999999999
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9235751348110736
Cc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9408213794002177
OC[C@@H](CI)O,TP,0.8960665017410986
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,TN,0.8800618006744034
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,TN,0.9820087967394814
O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,TN,0.9077767678895365
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,TP,0.9130024487978476
ClCc1ccc(cc1)F,TN,0.7637062477959995
O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],TP,0.9150850740657649
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,TP,0.9533826890414336
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,TN,0.9025209677291505
ClCCN(c1cnc(nc1O)O)CCCl,NA,0.0
S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,TN,0.7414842765485655
O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,FP,0.9757253055569781
ON(c1ccccc1)C(=O)C,FP,0.9237339359948108
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,TP,0.9648211336324991
CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],TP,0.7259836357932579
C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,NA,0.7140832114969611
COc1cc(ccc1NC(=O)C)NC(=O)C,NA,0.0
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,TN,1.0
O=C1C(=O)c2c3c1cccc3ccc2,TP,0.7755255040087
[O-][N+](=O)c1scc(c1)C(=O)N,TP,0.8538884478844494
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8607513124641729
NCP(=O)(O)O,TN,0.863661143587081
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,FN,0.9953763834408681
OS(=O)(=O)O.COc1ccc(cc1N)N,TP,1.0
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,TP,0.9139951593953825
Nc1nc2c(s1)cccc2,TN,0.904644206238536
O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN,0.9400062230792081
C1=C[C@@H]2[C@H](C=C1)O2,FN,0.9037069495506698
CC(OC(=O)CC(=O)OC(C)C)C,TN,0.7571627004664173
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,TN,0.9569149506936094
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,TP,0.9999999999999999
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,FN,1.0
O=C(Nc1ccc(cc1)Cl)CCC(=O)O,TN,0.9316019872755052
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN,1.0
NNc1nncc2c1cccc2,TP,0.9585622472389649
C=CS(=O)(=O)C,TN,0.9042705612915295
O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9320284842727704
Brc1c(O)c(Br)c(c(c1Br)Br)Br,TN,0.8966358140821223
CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.8770122352959852
O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,FP,0.8459726219033142
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP,0.9956922931607083
COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,TP,0.8935530411276836
CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,TN,0.9155759035225988
Cc1ccc2c(c1C)cccc2,FP,0.920406880373917
OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP,0.8362400743576971
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,NA,0.0
COC(=O)c1sccc1S(=O)(=O)N,TN,0.9027696149485994
Oc1ccc(c(c1)O)C(=O)O,TN,0.8992485367482969
OC1C=Cc2c(C1O)nccc2,TN,0.991866094256383
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,FP,0.9999999999999999
CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,TN,0.9781499680746972
CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,NA,0.0
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,TP,0.9908394686339415
O=C1C=CC(=O)C1(Cl)Cl,TP,0.8421229208634745
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,1.0
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP,1.0
COc1nsc2c1ccc(c2)OC[C@H]1CO1,TP,1.0
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,TN,0.9831241758095052
O=S1CCOC(=C1C(=O)N)C,TN,0.7349610281844968
OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,TP,0.9848515140261598
c1ccc(cc1)c1ccc(cc1)OCC1OC1,TP,1.0000000000000002
O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,NA,0.7551064715944081
OCC(c1ccc(cc1)NC(=O)N(C)C)C,TN,0.8526087649648836
OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,NA,0.0
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,TN,0.7875217166270644
O=c1[nH]cc(cc1N)c1ccncc1,NA,0.739177674879889
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,TP,1.0000000000000002
CCCCOC(=O)C=C,TN,0.9534116672612478
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,TP,0.9656591884947318
Nc1ccc2c(n1)n1ccccc1n2,TP,0.9425635745166037
C([C@@H]1OC1)Cc1ccccc1,TP,1.0
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,TP,0.9999999999999999
Nc1cccc2c1-c1ccccc1C2,TP,0.9604538436088179
OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,TN,0.8108641037519789
CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.9620520796991844
COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],FP,0.8376934433282661
NCCCN(C)C,TN,0.9056576841330519
Nc1cc(Cl)c(cc1S(=O)(=O)O)C,FN,0.9208679383415923
Nc1ccc2c(n1)c1ccccc1cc2,TP,0.9542349145951294
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN,0.9620861476009491
[O-][N+](=O)c1c(C)cccc1C,TN,0.9027662378701271
CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP,1.0000000000000002
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,TP,0.8518333867187493
Brc1ccc(cc1)[N+](=O)[O-],TP,0.8858679073830433
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN,1.0000000000000002
Cn1c(N)nc2c1cccc2,TP,0.8820420776403285
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,TN,1.0
OCCS,TN,0.9628131086827214
O=C(c1ccccc1N)OC1CCCCC1,TN,0.7828133849462109
Nc1cccc2c1c(O)nnc2O,TN,0.8193122692627768
ONc1ccccc1C,TP,0.9442055010452286
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,TN,0.9001634177755933
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,TN,0.7783152267537895
Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],TP,0.9761629628541585
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,TP,0.9249971486420391
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],TN,0.9999999999999998
COCCN(c1c(C)cccc1C)C(=O)CCl,TN,0.9085752612961261
OC(=O)CCCCCCCCC(=O)O,TN,0.8561038046483098
OCc1cc2c([nH]1)c1ncccc1cc2,FP,0.7562381626547912
CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,FP,0.8808153832961079
OC(C(Cl)(Cl)Cl)O,FN,0.9449748683622544
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP,0.8608353904820759
Cc1cnc2c(c1)cccc2,TP,0.9371057169679625
C/C=C\C=C/C=O,TP,1.0
CCCCOC(=O)C(=C)C,TN,0.9547610167663894
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,NA,0.8427729997802653
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,TN,1.0000000000000002
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,TP,0.8779163288390494
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9094378183592124
CCCCCCCCCCCCS,TN,0.9636094972316317
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,TP,0.9755415262653301
CC(=O)C=C,FN,0.9374112410669446
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],TP,0.9172114555404103
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN,0.9356931335034815
CCCN=NC(OO)(C)C,TP,0.9451798768057065
CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.9140425240974347
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,FP,0.9999999999999998
COc1cccc(c1)N,TP,0.9374003646089791
ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,FP,0.8896866438009713
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,FP,0.82101190937845
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,TN,1.0
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,FP,0.9045433848447654
CCOC(=O)CC(C)C,TN,0.8870302126491177
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
CCOc1nc(N)nc(n1)N,TN,0.8962658056492552
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,TN,0.762606101171704
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9609368086555253
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,TN,1.0
OC(=O)CCC(=O)O,TN,1.0
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP,0.9177382387722677
CNC(=O)c1cccnc1S(=O)(=O)N,TN,0.8781952142537038
COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP,0.9702507898445554
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],TP,0.9394303813204963
BrCC(COP(=O)(OCC(CBr)Br)O)Br,TP,1.0
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,TN,0.9760927585586872
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],TP,0.9900003428475967
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,0.9551435486395556
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,TN,0.9783133245026026
FCC(F)(F)F,TN,0.8895608580065454
[O-][N+](=O)c1ccc(c(c1)N)C,TP,0.9315634710081975
Nc1ccc(c(c1)[N+](=O)[O-])O,TP,0.9540177932723314
OC(=O)C1CSSC(C(=O)N1)(C)C,NA,1.0
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,TN,0.9999999999999999
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,NA,0.7249360070493605
OCc1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.8966759470573658
O=NN1CCCN(CC1)N=O,TP,0.9413733360252459
O=Nc1c(C)n(n(c1=O)c1ccccc1)C,FN,0.7379996108735639
ONc1c(C)cccc1C,TP,0.9260675864385919
CC(NC(C)C)C,TN,0.8684978964499144
CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,TP,0.8970494903541223
COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.8626391660146283
CC1=Nc2c(C1(C)C)cccc2,TN,0.7073770743313444
COc1ccc(cc1)CC1OC1,TP,1.0
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN,1.0
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,TN,0.8725430719814072
C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,NA,0.9999999999999999
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,NA,1.0
O=C(C(=C)C)OCCCCOC(=O)C(=C)C,TN,0.9289135190890495
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,FN,0.8773761246082475
CCC(=O)C(=O)CC,FN,0.8615738993590552
CC1(CO1)C1CO1,TP,1.0000000000000002
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9890498257930198
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,FP,0.9463779341339708
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,FP,0.9486244582817713
OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.9847277639092009
CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,TN,0.760265918295469
OCC=C(CCC=C(C)C)C,TN,1.0000000000000002
C=Cc1ccc(cc1)C,TN,0.8997643684878656
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,TP,0.9593370482005775
C[Si](N[Si](C)(C)C)(C)C,NA,0.9786344839426293
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,TN,1.0
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,TP,1.0
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,TP,0.9337427519969758
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,TP,1.0
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP,0.9698901793299691
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,TN,0.9832252787212414
CCN(S(=O)(=O)c1ccc(cc1)N)CC,FP,0.7082365428825503
c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,TN,0.9138120252543354
OC(=O)Cc1cccc(c1)[N+](=O)[O-],FP,0.8894473444193587
OC(C1CO1)CO,FN,1.0000000000000002
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,TN,1.0
N[C@@H](C(=O)O)CS,FN,0.9181191428346002
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,TP,0.9999999999999999
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,TP,0.9999999999999999
Nc1sc2c(n1)c(C)ccc2,FP,0.8861329101838742
Cc1nnc(c(=O)n1N)c1ccccc1,NA,0.8952616591168725
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,TP,0.9719018481485694
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,TN,0.8259851298852636
Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,TN,0.9322156713345512
OC(=O)Cc1c[nH]c2c1cccc2,TN,0.8328018545391919
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],TP,1.0000000000000002
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,TP,1.0
N#CC(=C(C#N)C#N)C#N,TN,0.8233906724626755
CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,FN,0.7271028159569028
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,TP,0.8779620494832086
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,TP,0.9035738979646777
O=C1C=C(O)c2c(C1=O)cccc2,FP,0.9078062988011791
OC[C@@H](CCl)Cl,TP,0.9507565034906629
C[C@H](CCl)O,TP,0.9466416970944395
c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,TP,0.9525810632989689
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,TN,0.7994971438486409
Oc1[nH]cnc2-c1cnn2,FP,0.8839214292992943
BrCCSCC(C(=O)OC)NC(=O)C,TP,1.0
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,TP,0.9432064520989302
COc1ccc(cc1N)[N+](=O)[O-],TP,0.8640845446141789
COC[C@H]1CO1,FN,0.8830258534476768
Nc1ccc(c(c1)N)O,TP,0.9194764249083637
OC(=O)C/C(=C\C(=O)O)/C(=O)O,TN,1.0000000000000002
N/C(=N\OS(=O)(=O)O)/c1ccccc1,FP,0.7799907159900974
COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,TN,0.8167643924087431
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP,0.9927474646551782
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,TN,1.0
CN[C@@H]([C@H](c1ccccc1)O)C,TN,1.0000000000000002
CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,TN,0.9978197043217697
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,TP,1.0
CC1c2ccccc2-c2c1cccc2,TP,0.9103624526943258
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,TP,0.8860406398171357
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,FN,0.8504468266048987
COc1cc(ccc1O)C[C@H]1CO1,TP,1.0000000000000002
O=C(Nc1ccc(cc1)C)CC(=O)C,TN,0.9636767024708153
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,FN,0.8679798675167932
O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,NA,0.0
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,TP,1.0
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],NA,0.7074255153185793
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,FP,0.7281308918816537
COc1ccc(cc1C(C)(C)C)O,TN,0.7997080422587381
CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,NA,0.0
Nc1ccc(cc1)S(=O)(=O)N,TN,0.9527937958739022
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,0.9999999999999999
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP,0.9682789104667492
c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,TP,0.9144450062944293
COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],NA,0.7799265591914536
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9438995882963711
COC(=O)C=C,TN,0.8971375309201015
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,TN,0.952074452446264
OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,FP,1.0
O=Nc1ccc(cc1)Oc1ccccc1,TP,0.8780582105395113
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,TN,0.9999999999999999
CNCCCC(=O)O,FP,0.9223074817152921
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9184692563762255
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,TP,0.9101020907758046
CC1(CO1)C=C,TN,1.0
OCC=O,FP,0.9171568379385393
c1ccc2c(c1)c(CCC1CO1)ccc2,TP,0.9356292769976635
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,FP,0.926585952938066
NNc1ccc(cc1)C(=O)O,FP,0.8607502270172633
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,TP,0.921888450080838
ClCC1=C(Br)C(=O)OC1,TP,0.95124517914086
Cc1ccccc1N,TP,1.0000000000000002
CC(=O)Nc1ccc(cc1)Oc1ccccc1,TP,0.866596310743017
c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,TP,0.9022528406605118
O=c1ccc2c(o1)cc1c(c2)cco1,FP,0.8440921921653023
Brc1ccc2c(c1)[nH]c(c2)C(=N)N,NA,0.7540374745054911
C/C=N\O,TP,0.9508623230708669
CN(C(=O)c1cccnc1S(=O)(=O)N)C,TN,0.8370686555574016
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,TN,1.0
COC(=O)C12OC2(C)C(OC1=O)C,TP,0.9229667644816582
Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,NA,0.7533750350749461
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,NA,0.0
[O-][N+](=O)c1cc(N)c(c(c1)N)C,TP,0.9106314701438988
ClCCOP(=O)(OCCCl)OCCCl,FP,0.9272091708821435
CCOC(=O)C(=C)C,TN,0.9082298038579341
CC(=O)N1CNC(=O)N(C1=O)C(=O)C,TN,0.7231847613025373
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,TP,0.9053036098049081
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,NA,0.0
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP,1.0
Cc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9880970928800311
CC(C(CCl)Br)Br,TP,1.0
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP,0.9997328055373031
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],TN,0.9999999999999998
CCCC[C@H](C=O)CC,TN,0.9472889856148469
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,TP,0.9999999999999999
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,TN,1.0
CCCCCNc1snc2c1cccc2,TN,0.9574646553599536
Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9295485420036139
Cc1cc2n(C)c(nc2c2c1nccn2)N,TP,0.9609271124369241
COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,TP,1.0000000000000002
CCC/C=N\O,TP,0.9565679251314383
O=C/C=C/c1ccccc1,FP,1.0000000000000002
N#CCC[C@](C#N)(CBr)Br,FP,0.7102949417351319
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,FP,0.9025234186502261
N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.8850319394503898
O1CCOCCOCCOCCOCCOCC1,TN,0.9716069417829128
CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,TN,1.0
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,TP,0.824563485684923
c1ccc2c(c1)c1ccccc1c1c2cccc1,TP,0.9478507798704646
OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,TN,1.0000000000000002
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,TN,1.0
OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,FP,1.0
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN,1.0000000000000002
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP,0.8693998305915225
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,TN,0.8017253854696209
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,TP,0.9886980168436454
CNP(=S)(N1CC1)N1CC1,TP,0.9382325655392743
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,TP,0.9747385585618015
CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,TP,0.9154992305534138
BrC(C1=C(Br)C(=O)OC1O)Br,TP,0.9623725268115944
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP,0.9670336126067103
CCCC[C@H](CN)CC,TN,0.9465527677283808
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,TN,0.9545119432102824
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,NA,0.0
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP,0.9716512072144703
OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,FN,0.9842826961928678
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,TP,1.0
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,NA,0.8705813981681325
Cc1ccccc1Br,TN,0.9359135152707502
OCc1cc2ccccc2c2c1c1ccccc1cc2,TP,0.9615849755292984
N#N=Nc1nc2c(n1C)ccc1c2cccc1,TP,0.957163698519336
OC(=O)/C=C/C=C/C(=O)O,TN,0.9085484708014498
CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,NA,0.803701456665707
NC(=S)Nc1cccc2c1cccc2,FN,0.745885636400254
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],FP,0.8586587065757508
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,NA,0.7247192057976715
ONc1ccc2c(n1)n1cccc(c1n2)C,TP,0.9132981653005996
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,FN,0.8828620192613434
Clc1ccc(cc1)c1nc2c(o1)cccc2,TN,0.8996203153454866
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,TN,0.8139259231593103
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,TN,0.9856543994655576
Cc1ccc(cc1)[C@H]1OC1,TP,0.8541574648192072
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN,0.8172449866305015
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,TP,0.9703513962404303
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,TN,0.826100455587424
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,TN,1.0
ClN1C(=O)N(C(C1=O)(C)C)Cl,NA,0.0
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP,0.9565014036473155
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,FP,0.9864419361597392
Clc1cccc(c1O)Cl,TN,0.868368935011697
ClCCN(c1ccc2c(c1)cccc2)CCCl,NA,0.8082146428538262
OCC(C(c1ccccc1)N=N#N)O,TP,0.7435645870163201
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,NA,0.0
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN,0.9999999999999999
Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,TN,1.0
Fc1ccc2c(n1)cccc2,FP,0.9710101373660077
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,FP,0.9999999999999999
c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,TP,0.976266257178995
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,TP,0.9413282875452262
S=c1ssc(c1C)c1cnccn1,NA,0.0
Cc1ccc2c(c1)cccc2C,TN,0.8765206356441466
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,TP,0.9251457207104437
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP,0.9403417292623583
CO[C@@H]1OC1(C)C,TP,0.9999999999999999
CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,TN,0.8745564372262737
OC1C2OC2c2c(C1O)cccn2,TN,0.7925441226926481
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,TP,0.9653762719293931
CCCC(=O)Cl,FN,0.9044186190653142
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9708539134676596
CC(=O)Nc1cccc(c1)C,TN,0.8852241921490883
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,TP,0.9630905096217022
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,FN,0.866210034547993
CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.9681528772739798
c1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.9201031901640945
CCOC(=O)CCl,FP,0.9317709938115752
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8247359133718989
CS(=O)(=O)OCCCCOS(=O)(=O)C,TP,0.8258649532135001
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],TN,1.0
CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
FC(C(F)(F)F)Cl,TN,0.9408851497058234
O=C/C=C/c1ccc(cc1)N(C)C,NA,0.7104545023934197
CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,TP,0.9442056291615032
c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
Oc1cnc2c(c1)cccc2,TN,0.972682599404451
Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,TN,0.8412911768670668
ClCC[N+](CCCl)(C)[O-],TP,1.0000000000000002
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,TN,0.918239455931075
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,TN,1.0
Nc1ccccc1S(=O)(=O)O,FN,0.8907242169066291
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],TP,0.9189593029228968
Cc1ccc(cc1)C[C@@H]1OC1,TP,1.0
Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,0.9780333116036711
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,NA,0.7387437465067209
COC(CCOC(=O)C)C,TN,0.9070733040426355
COC(=O)C(=C)C,FP,0.9174702284981551
C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,TN,0.8355626713524741
BrC(C=O)CBr,TP,1.0
c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,TP,0.9356292769976635
N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,TP,0.945806541497379
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,TN,0.8751950359837208
Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP,0.9811803262808771
Cn1c(N)nc2c1c1cccnc1cc2,TP,0.9547147400182114
ONc1[nH]cnc2-c1ncn2,FN,0.9726128966254551
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,FN,0.8802838331361807
OC(=O)c1cccc2c1nccc2,TN,0.871051314765223
Nc1ccc2c(c1C(C)(C)C)cccc2,NA,0.7423971056313994
[O-][N+](=O)NC,FP,0.9408925803431865
C=CC(=O)OCCOCCOC(=O)C=C,TN,0.915617732411509
[O-][N+](=O)c1cnc(n1C)C,TP,0.7659456239093946
Nc1ccc(cc1)/C=C/c1ccccc1,TP,0.9353336677368363
Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,TN,0.7751354502685509
ClC/C(=C(\C(=O)O)/Cl)/C=O,TP,0.9526516458799358
OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,NA,0.0
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,FP,0.7638103608160235
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,TP,0.9999999999999999
S=C=Nc1cccc2c1cccc2,FN,0.7640118620837913
COCC(=O)O,TN,0.9461729490645092
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,FP,0.9790054625622718
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,TP,0.9219879655376616
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,TN,1.0000000000000002
C=CCCC1CO1,FN,1.0
N#C/C=C/C#N,TN,1.0
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],TP,0.940514566206246
Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,TP,0.9215079570912691
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP,0.9876574554542548
C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,TN,0.9098927958412185
Cc1ccc2c(-c3ccccc3C2C)c1,TP,1.0000000000000002
FC(C(F)(F)F)F,TN,0.9662023445223726
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN,0.9409810202078192
ONC(=O)CNC(=O)c1ccccc1,NA,0.0
Sc1[nH]cnc2-c1ncn2,TP,0.9816339315036987
CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,0.9936583620176689
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP,1.0000000000000002
CCCCNCC,TN,0.8748687931927447
O=Nc1cc(ccc1C)[N+](=O)[O-],TP,0.9453202099496427
CC[Si](CC)(Cl)Cl,TN,0.7642348572391024
Nc1cccc2c1snc2,FN,0.8773052545112489
O=NN1CSCC1,TP,0.9276283557829802
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,TP,0.9955165259435975
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,TN,0.9526074039102036
OCCC(CCC=C(C)C)C,TN,1.0
ClCC(=O)Nc1c(CC)cccc1CC,NA,0.7621792001059596
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,FP,0.8933683232347552
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,TN,0.8464279267959921
OCCNc1ccc(c(c1)O)C,TN,0.8305063336926145
CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,TN,0.8613849654934431
[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,TN,0.7353020872656283
ClC(C1=C(Cl)C(=O)OC1)Cl,TP,0.9320111187089938
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN,0.9248164682295712
BrCc1ccccc1,FN,0.9182068455264756
CCCCN(C[C@@H](CCO)O)N=O,TP,0.9200574485891063
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN,0.9197907593015547
OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,NA,0.0
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.9113489993716342
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9999999999999998
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,TP,1.0
Nc1cc(N)c(cc1N=Nc1ccccc1)C,TP,1.0000000000000002
OC(=O)c1ccc(cc1)Cl,TN,0.9399540891328984
ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,TP,0.9389335750655956
Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP,0.8610763186103895
Clc1cccc(c1)Br,TN,0.8591606329950534
CN(C(=O)Nc1ccc(cc1)Cl)C,TN,0.8548440430143609
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP,1.0
CNC(=O)Oc1ccc(cc1)c1ccccc1,TP,0.7854988230922799
O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,TP,0.8195815224202807
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,TN,0.9006880252195533
OC(=O)c1cccc(c1)C(F)(F)F,TN,0.8909784102005731
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,TP,0.9999999999999999
OC(=O)c1ccccc1S(=O)(=O)N,TN,0.9233934723867047
O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,NA,0.7002336199170519
CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN,0.886224184244677
Clc1ccc(cc1)Br,TN,0.9190004540973018
OC1=NS(=O)(=O)c2c1cccc2.[Na+],TN,0.7653758829796807
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,TP,1.0
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,TN,1.0
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,TN,0.8093781878119077
CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,FP,0.9389349418601048
CCOC(/C=C(\CCC=C(C)C)/C)OCC,TN,0.8099281118110242
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.9620520796991844
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9729071759885194
[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],FP,0.8880567840797825
Clc1c(O)cc(c(c1Cl)Cl)Cl,TN,0.9593944406505682
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,TP,0.9898866319269931
ClC[Si](C=C)(C)C,FP,0.8160686609072065
Clc1cccc2c1nccc2,TP,0.974442298318713
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,TP,1.0000000000000002
C1CCC(CC1)N=C=NC1CCCCC1,TN,0.8228720200981818
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8820551843142346
CC(C(C)(C)C)OP(=O)(Cl)C,TN,1.0
O=C1CSC(=S)N1,FP,0.797796970284519
OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,TP,0.9872920762503555
N#CC1=Cc2c3c1cccc3ccc2,TP,0.8053318770959875
COc1c2cc3OCOc3cc2nc2c1cco2,TP,0.8900033499081708
CC(C(=O)N(c1ccc(cc1)Cl)O)C,NA,0.0
Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP,0.8416213190623876
Clc1ccc(c(c1)Cl)Cl,TN,0.893800153280991
CCNc1nc(NC(C)C)[nH]c(=O)n1,TN,0.8116450290097431
ClCc1ccc(cc1)Br,TN,0.89810175776253
O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,TN,0.8771179289196601
Nc1cccc2c1nc1cccc(c1n2)N,TP,0.8839952161241188
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,TN,0.9999999999999999
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],TP,0.9676199045194158
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,TP,0.9999999999999999
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,TN,0.8081166934622209
Cc1ccc2c(c1)cc1c(c2)cccc1,TP,0.9693015402572994
OCC(=O)Nc1c(CC)cccc1CC,NA,0.7241530208258763
CSC(/C=N\O)(C)C,TN,0.9999999999999998
NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,NA,1.0000000000000002
CCCCC/C(=C\c1ccccc1)/C=O,TN,0.9999999999999999
CSc1ccc(cc1)Cl,TN,0.9074632213652778
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,TN,0.9303893715782747
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,TN,0.9237665241542462
CC12OOC2(C)Oc2c1ccc1c2nccc1,FP,0.8423742567621244
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.8644470065231793
NC(C(=O)O)Cc1ccccc1,TN,1.0000000000000002
OS(=O)(=O)c1ccccc1,TN,0.8415210143696205
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP,0.9999999999999999
C=C1CC[C@H]2C[C@@H]1C2(C)C,TN,0.9999999999999999
CCCCOC(=O)/C=C\C(=O)OCCCC,TN,0.8536601633617594
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,TP,0.9306248094850181
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],TP,0.9778019057357232
c1ccc2c(n1)C1OC1C1C2O1,TN,0.9138120252543354
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,TP,0.8984904713687876
O=C1CCc2c1ccc1c2ccc2c1cccc2,TP,0.967501246308969
OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,TP,0.9999999999999999
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],FP,0.9359264857906183
CC1=CC[C@@H](CC1)C(=C)C,TN,1.0
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,FP,0.9725832028408017
CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,FN,0.7852359122548325
ClCC(=O)CCl,TP,0.9356128551705296
O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP,1.0
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,TP,0.9378745911374646
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,TN,0.9999999999999999
ClCCC(CBr)Br,FP,0.901731054283081
Nc1ccc2c(c1)oc(=O)cc2C,TN,0.9007846377755817
Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,0.9867863530705316
OCCSN=O,TP,0.8761575937435452
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP,0.9941026290729844
[O-][N+](=O)CCO,TP,0.8945091215847636
N#Cc1ccccc1,TN,0.9038064263758515
[O-][N+](=O)c1cccc2c1snc2,TP,0.9495713963937821
Nc1ccc2c(c1)nccc2,TP,0.956663429356749
CC1(CO1)C(=O)N,TP,0.9112337330110875
OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],TN,1.0000000000000002
CNC(=O)NO,FP,0.9303968610216654
O=C1NCC(=O)N1,FP,0.8813410066695714
COc1nsc2c1cccc2OC[C@H]1CO1,TP,1.0
[O-][N+](=O)c1cccc2c1ccc1c2cccc1,TP,0.9617086572903188
CCCCN(CCCC)CCO,TN,0.8888161323549367
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN,0.8587816038142877
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.8675046754219585
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,NA,0.8071676636998285
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,TN,0.9562559581788691
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,TP,0.9761963844792985
O=C1c2ccccc2Cc2c1cccc2,TP,0.875328635755881
[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.919297680337102
CC(CCNc1snc2c1cccc2)C,TN,0.9142725238497985
O=NN1CCOC(C1)O,TP,1.0
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,TP,1.0
CCOc1ccc(cc1N)NC(=O)C,FN,0.7817225754249815
CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,TP,0.9758729566191141
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],FP,0.9165060255343238
CN(C(=S)SNCCNSC(=S)N(C)C)C,NA,0.0
O=C1c2ccccc2CCc2c1cccc2,FP,0.7912112879253543
Clc1ccccc1S(=O)(=O)N,TN,0.8949302641269655
FC(C(Cl)(Cl)F)(Cl)Cl,FN,0.916989043895342
BrCC1=C(Cl)C(=O)OC1,TP,0.9553241747370238
ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9901187598051909
C=COc1ccc(cc1)[N+](=O)[O-],TP,0.877234121039154
CC1=CC[C@H]2C[C@@H]1C2(C)C,TN,0.9713568668932034
Cc1cc(C)c(c(c1)C)N,TP,0.9165298605888111
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9865097873651042
C/C=C/Cl,TP,0.9559573574319323
SCC(C(=O)O)NC(=O)C(S)(C)C,TN,1.0
O=CN(c1ccc(cc1)c1ccccc1)O,TP,0.8062317156013031
ClCCCN(COC(=O)C)N=O,TP,0.9421244137775083
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,TP,0.9569308427677193
Cc1ccc2c(c1)cccn2,FN,0.9085147994460622
CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,TN,0.9510264745865012
NC(=O)/N=N/C(=O)N,TP,1.0
CCCCSCC[C@@H](C(=O)O)N,TN,1.0
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,TN,1.0000000000000002
O(Cc1ccccc1)Cc1ccccc1,TN,0.8499403637199215
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,TP,1.0000000000000002
ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,TP,0.9603620325657929
Oc1ccc2c(c1)cccn2,TN,0.9597838947741818
Cc1ccc(cc1)N(C(=O)C)O,NA,0.7143319823688529
[O-][N+](=O)c1cccc(c1C)N,TP,0.9428115750252861
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP,0.9999999999999998
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,TP,0.9050807153150385
CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,TN,0.9326336793451122
Clc1ccc(cc1)C(=O)Cl,FP,0.9386217895471634
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,1.0
[O-][N+](=O)c1ccccc1[O-].[Na+],TN,0.9241116840275065
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,TP,0.8996252326685231
CC(=O)OCc1ccco1,FN,0.8666993923432229
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,TP,0.9410775622204548
OCCOCCOCC,TN,0.9473047283237024
C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,TN,0.9859928946364012
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,FP,1.0000000000000002
OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],TP,0.9378991318246213
CCOP(=S)(SCSC(C)(C)C)OCC,TN,0.879254263543691
C1CC=C2C(C1)CCc1c2cccc1,TP,0.9414056048756697
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.9958257716665153
CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,TP,0.8986070762023054
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,TP,0.9929454869514921
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,TP,0.9293819570477139
Nc1ccc2c(c1S(=O)(=O)O)cccc2,FN,0.857890351227085
CN(N=Nc1ccc(cc1)Br)C,TP,1.0
C[n+]1c2ccccc2nc2c1cccc2,TP,0.9999999999999998
CCCCCCCCC=C,TN,0.9828127205914389
CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,TN,0.9438328267673125
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN,1.0
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,TP,1.0
O=CC=C(C)C,TN,0.901153139169388
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,TP,0.9300797866353687
O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN,0.9142513268173108
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9480629380285569
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,TN,0.9314282170917296
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],TP,0.9313817920931813
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,TN,0.8965557369940458
CCCCN(/C(=N/O)/C=O)N=O,TP,0.775185794210741
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,TP,1.0000000000000002
O=C/C=C/C(O)C,FN,0.8838520489044847
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,TP,0.9860052200842782
C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,TP,0.9422692330585726
OC(=O)c1cc(O)c2c(n1)cccc2,TN,0.9001634177755933
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP,0.9999999999999998
CC(=O)C(=C)C,TN,0.933263164161696
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,NA,0.8705813981681325
OC(=O)CC[C@@H](C(=O)O)N,TN,1.0
ClCC(F)(F)F,TN,0.9225784242614444
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,NA,0.0
[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,TP,0.9347789840237353
c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,TP,0.9872912046268659
CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,TN,0.8869982729528868
C=CC=C,FN,0.955526771956726
CCOC[C@H]1CO1,FN,0.9426599096015915
BrCC(=O)N(Cc1ccccc1)C,FP,0.8443060389867229
CC(COS(=O)(=O)C)C,TP,0.9052510686269428
ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,TP,0.9142672000758951
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,NA,0.8227154649047217
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,TP,0.9527548076068728
OC(=O)C1CC1,TN,0.8884098155450183
C1CCOCO1,FN,0.8696720212321035
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN,0.9193529922862901
CCCCCCc1ccc(cc1O)O,NA,0.7682579470170319
CCCCCC(=O)OCC=C,TN,0.9528707402325209
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9153115394274011
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,FP,0.8194561018748486
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,FP,0.8308190156389881
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,TN,1.0
Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,TP,0.9954572531143339
FC(CCc1ccccc1S(=O)(=O)N)(F)F,TN,0.8223921832408322
Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,NA,0.8208775906442901
O1CCN(CC1)SSN1CCOCC1,NA,0.0
O=C([C@@H]1OC1)NCc1ccccc1,TP,0.9999999999999998
OC1=CC(=O)C1=O.[Na+],TN,0.9999999999999998
CNC(=O)Nc1ccc(cc1)C(C)C,TN,0.8216116343593485
Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.88708304525514
O=C(c1ccccc1O)OCc1ccccc1,NA,0.8741374209674071
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,TP,1.0
Oc1ccc(cc1)[N+](=O)[O-],FP,0.9413196117568974
c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,TP,1.0000000000000002
Cn1ncc(c(c1=O)Cl)N,NA,0.7103410346738256
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,TN,0.9795585089023235
Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,FP,1.0000000000000002
NCC(=O)O,TN,1.0
O=Cc1ccco1,TP,0.848245204858648
OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TP,0.9999999999999999
O=C/C(=C(/C(=O)O)\Br)/Br,TP,0.8726720359334527
Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,FP,0.9206858939974372
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],FP,0.9516419080786255
O=NN(COC(=O)C)C,TP,0.9478921407353073
OCCc1c[nH]c2c1cccc2CC,TN,0.7732145707992919
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,TN,0.8805633164889826
NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],NA,0.0
Clc1nncc2c1ccnc2,TN,0.8995020489113893
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],TP,0.9055365848146186
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],FP,0.9476220014210511
[O-][N+](=O)c1ccccc1O,TN,0.9237622566493922
CC(COC(=O)c1ccccc1N)C,TN,0.8155820610444374
Cc1c[nH]cn1,TN,0.9544188423548123
COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,FN,0.905667671501671
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,FP,0.9399254784487974
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,TP,0.9886980168436454
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,NA,0.0
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,TN,0.939228160394341
CCOC(=O)N,FN,0.9229674717107144
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN,0.7691795059004236
COc1ccccc1CC1CO1,TP,0.9050727434410882
O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,TP,0.9125238699513744
OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9999999999999998
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,NA,0.8433392072216579
Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,TP,0.9242252282272282
Clc1ccc(c(c1)C)N,FN,0.9574293858469597
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,TN,0.7592068995059273
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,TP,0.9521278561921237
Cc1ccc(c(c1)N)O,TP,0.9780042791153506
C[C@@H]1O[C@@H]1C,FN,0.8333678218331692
ONc1ncnc2c1ncn2Cc1ccccc1,TP,0.8320741538075894
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],NA,0.0
CCN(c1ccc(cc1)[N+](=O)[O-])CC,TP,0.8530969576142516
Oc1ccc2c(c1)cc[nH]2,TN,0.8611618124478496
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.8235462124091959
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP,0.9298050469435599
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,TP,0.8168161782719352
OCC(CBr)(CBr)CBr,TP,0.8284806888689575
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP,0.9075231026474555
NCCCCCCCCCCC(=O)O,TN,0.9355550727099572
CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,TN,0.8584992321079212
Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,TP,0.9620880083193859
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,TP,0.8200901866836519
Oc1ccccc1c1nc2c(o1)cccc2,TN,0.7993263428489102
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,TP,0.8984904713687876
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,TN,0.8730522602826571
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,NA,0.0
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,TP,0.782028100468938
O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,TP,0.7738527650962935
c1ccc2c(n1)c1ncccc1cc2,FP,0.9327221955356707
CSCC(C(=O)O)NC(=O)C(SC)(C)C,TN,0.894128954441241
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,TP,0.913543362451743
COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.9182099291447721
OCc1ccc(cc1)F,TN,0.8126998808334727
O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,NA,0.0
BrCC=C,TP,0.9448559014928751
Cc1cc(C)c2c(n1)cc(c(c2)C)N,TP,0.8379049945904253
Brc1c(C)c(Br)c(c(c1Br)Br)Br,TN,0.9234755483304894
CC(S(=O)(=O)Cl)C,TP,0.8263909908469992
COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,TN,0.8705052961687191
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,FP,0.9999999999999999
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,FN,0.926585952938066
COc1ccc(c(c1)OC)N.Cl,TP,0.9999999999999999
COc1nc(C)nc(n1)N,TN,0.8246186928805175
N1CCc2c(C1)cccc2,TN,0.8820632374939784
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,0.9997270538258516
OCc1ccc(cc1)C,TN,0.8739089325780826
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,TP,0.9843393051185539
OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,FN,0.9665992922880358
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,TP,0.9838053519753662
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,TP,0.9164658551050868
OC(=O)Cc1ccc(c(c1)O)O,FN,0.7813551705855689
C=C[C@H]1CCC=CC1,TN,0.8849715720433665
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],TN,0.9999999999999999
CC(=C)C(=O)OCC(C)(C)C,TN,0.9235631796346856
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,FN,0.9999999999999998
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,NA,0.0
ON1C(C)(C)CCCC1(C)C,FP,0.7882258798499898
O=C1C=CC(=[N+]=[N-])C=C1,TP,0.9940182183335424
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,TN,0.8260388777629244
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,NA,0.0
Cc1cc2ncccc2c2c1n(C)cn2,FP,0.901578632021841
OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,NA,0.0
Oc1cc(O)c2c(n1)cccc2,FN,0.9297156204456842
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,TP,0.9912414400471863
ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,FN,0.7724861752017896
c1ccc2c(c1)[nH]cn2,TN,0.9633016892626295
CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,TN,0.9999999999999999
N#Cc1cc(ccc1N)[N+](=O)[O-],TP,0.9238113809429256
O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP,0.9474787136915331
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,TP,1.0
C[n+]1ccc(cc1)c1cc[n+](cc1)C,NA,0.8517933988767256
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,TP,0.9860772563684391
CC(Br)Br,FP,0.8400657948028936
CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,TN,0.7309934843557897
CC1=CCC(CC1)C(O)(C)C,TN,0.9999999999999998
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],TP,0.9613216511215252
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,FN,0.829268979353235
c1ccc2c(c1)cnc1c2cccc1,TP,0.9887533468692377
OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,TP,0.9899349461730023
FC(C(Cl)(F)F)(Cl)F,TN,0.9718465759349763
C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,TN,1.0
CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,TP,1.0
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,TN,0.8301939571646307
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN,0.9343074700582791
CNC(=O)ONC(=O)NC,FN,0.8599607333187538
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,TP,0.9290414584030177
ONC(=O)c1ccc2c(c1)cccc2,TP,0.8129147623312846
C[N+]1=CC=C(CC1)c1ccccc1,TP,1.0
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,FP,0.7630469929567076
Nc1ccccc1SCSc1ccccc1N,TP,0.8682990591538913
COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,TP,1.0000000000000002
CC(=O)C(=O)C,FN,0.9019506764388464
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,FP,0.8465761133812625
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,TN,0.8777006886691447
CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,NA,0.8652643119403481
C[C@@H](c1ccccc1)Br,TN,1.0
CCOP(=S)(OCC(C)C)SCCl,TN,0.8090967825566394
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,TP,1.0
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,TN,0.88774188488797
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,TN,0.9999999999999998
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,TN,0.9592090422615953
BrCc1ccccc1CBr,TN,0.8370087708664863
CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,TN,1.0000000000000002
CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,TN,0.908219308908099
O1CC1Oc1ccccc1,TP,0.9124268318095785
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,TP,0.987092582358512
COc1c2ccc(=O)oc2cc2c1cco2,FN,0.8440921921653023
O1COCOC1,TN,0.860698234297146
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,NA,0.0
Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,TP,0.9765639710497729
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,TP,0.9658205992446429
COC1=CC(=O)C=CC1=O,TN,0.7637796666937425
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,NA,0.7131994694983875
CN(N=O)C[C@@H](CO)O,TP,0.8700067561729371
CCCCCCCCCCCC(=O)N(CCO)CCO,TN,0.9029032883296253
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,FP,0.7487314114397947
Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.9400221550204287
OC1C=CC2C(C1O)O2,TP,1.0000000000000002
Cc1cccc(c1O)C,TN,0.9493368565133364
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,TP,0.9995579055874468
COc1cc(N)ccc1NC(=O)C,TP,0.7862703975191756
ON1c2ccccc2C(=O)C1(C)c1ccccc1,NA,0.0
CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,TN,0.9954519295639213
Cl[C@@H]1CN(C[C@H]1Cl)N=O,TP,0.7984877259023793
ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,NA,0.0
OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,NA,0.9999999999999998
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,TP,0.996545250570792
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.9721326750626295
Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,FN,0.8464565792115462
Nc1nccs1,FN,0.8626671530197313
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,TN,0.9444153673732391
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,TP,0.8889941209528295
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,NA,0.0
O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,TP,1.0
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,TP,0.7582120308903229
OC1C=Cc2c(C1O)ccc1c2cccn1,FP,0.9804248522360448
O=NN(c1ccccn1)C,FN,0.9432928679189552
[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,0.9180998858661358
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,FP,0.7642817402943366
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],TP,0.996362168796463
O=NC([N+](=O)[O-])(C)C,TP,0.9112510652780286
OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,NA,0.82082724836857
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP,0.7681125090858125
CC(COC(=O)CCCCC(=O)OCC(C)C)C,TN,0.8214616814406527
[O-][N+](=O)c1c(C)ccc2c1cccc2,TP,0.9334833341661136
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,TP,1.0
Nc1n[nH]cn1,TN,0.9434020647655856
CCOP(=O)(OCC)OCC,TN,0.9085727370141122
[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,FN,0.9953134160055642
CN(C(=S)SSC(=S)N(C)C)C,NA,0.7691692964632455
CCCCC/C=C/C=C/C=O,TN,1.0
CNc1ccc(cc1)/N=N/c1ccccc1,TP,0.8369667025592255
CCOc1nc(NC(=O)N)nc(n1)NC,TN,0.8535380344163049
O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,TP,0.7429817950743769
CCCC[N+](=O)[O-],FP,0.9794046314598295
CC(c1cc(ccc1N)c1ccccc1)C,TP,0.8842381786099724
CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,TP,0.9857833012787682
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,TP,1.0
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,TP,0.9903146862274067
OCCCNP(=O)(N(CCCl)CCCl)O,TP,1.0
CCC(=O)C(=O)C,TN,0.9058754357908846
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,FP,0.8011364897504436
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,TN,0.9201013147738243
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,NA,0.8618056762894707
Oc1ccc2c(n1)cccc2,TN,0.972682599404451
O=c1oc2c([nH]1)cccc2,TN,0.8090189249938116
CC(=O)N(C)C,TN,0.9016166560945466
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,FN,0.8297399773456248
OC(=O)c1occc(=O)c1O,TN,0.7931508763117563
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,TP,0.8603068053535127
CC(=O)OO,TN,0.9337684672941917
c1cnc2c(c1)ccc1c2cccn1,TP,0.9438160792726775
CSC(/C=N/O)(C)C,TN,0.9999999999999998
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,TP,1.0000000000000002
OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,TP,0.9999999999999999
c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,TP,0.9999999999999999
Nc1cccc2c1C(=O)c1ccccc1C2=O,TP,0.9123710611795758
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,TN,0.9880013202956774
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.9772099451059405
CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN,0.9999999999999999
[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,TP,0.8732427355457754
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,NA,0.7907375331888666
ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],TP,0.8901349990448957
c1ccc(nc1)c1cccnc1,TP,0.9121591453451471
c1cnc2c(c1)C1OC1C=C2,TN,0.9913860942628587
O=NN(Cc1cccc(c1)Br)C,TP,0.7925231558078315
c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,TN,0.9468192428880976
CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,TN,0.8661708488773272
O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,FN,0.9381954897780925
N#N=NCC(Cn1cnc2c1ncnc2N)O,TP,0.9584846310580047
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,TP,1.0000000000000002
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.8462514293628419
Cc1cc2ncccc2c2c1n(C)c(n2)N,TP,0.9497813222672855
O=CC(C)C,FP,0.9467264388618252
O=NN1CC[C@H](C1)O,TP,0.8912763843012247
Nc1ccnc2c1cccc2,FP,0.9598457033383768
OCC(C)C,TN,0.9639941167566928
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,TP,1.0000000000000002
[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,TP,1.0
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN,0.9549014783696831
Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.9313912222822303
OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,TN,0.8724753881519313
Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9836627201234942
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,NA,0.9254656329110595
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,TP,1.0
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP,0.8753879371307954
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,TN,0.8134152257902215
N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,TN,0.7746547653976923
Nc1cccc(c1)N,TP,0.932883128868903
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,FN,0.8436207100881981
COC1OC1(C)C,TP,0.9999999999999999
CNC(=O)O/N=C\C(SC)(C)C,NA,0.9999999999999999
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,TN,1.0
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,TP,1.0
BrC(C(Br)Br)Br,FP,0.8108651828008744
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,FP,0.9689618854770602
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,TP,0.8690911648498513
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,FN,0.9901196801134472
COS(=O)(=O)OC,TP,0.946492417756518
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,FN,0.9239386961886348
CCC/C=C(/C=O)\CC,TN,1.0
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN,0.9692985334691385
CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,TN,0.9592083927093783
O=C(Nc1ccccc1)Nc1ccccc1,TN,0.9231981380744813
O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,TN,0.9362659845692421
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,TP,0.9999999999999999
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP,1.0000000000000002
O=NN(C(=O)N)C[Si](C)(C)C,NA,0.0
Nc1cccc2c1cccn2,TP,0.9619960654888825
O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,TP,0.8433422273989074
OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,TN,0.9999999999999999
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,TN,0.9398011418422997
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP,1.0
NC(C(=O)NCC(=O)O)CS,TP,1.0
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,NA,0.8164783969249191
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,NA,0.8071676636998285
Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,TN,0.7667483297157268
Nc1ccc2c(c1)cccn2,FP,0.9490596993934463
C[C@H](CN)O,FN,0.9730743975158883
FC(n1c(C)n[nH]c1=O)F,FP,0.7609499321189712
OC(=O)c1cnccc1C(F)(F)F,TN,0.963536516058027
OC(=O)c1c(N)cccc1N,FN,0.9209003022560257
Cc1cc2ccccc2c2c1cc1ccccc1c2,TP,0.9867863530705316
Clc1nncc2c1cccn2,TN,0.9665773732721479
OCC(CBr)(CBr)CO,FN,0.7503725982178431
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],FP,0.9430012317307394
Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,TP,0.9594669403642722
C(Sc1ccccc1)CSc1ccccc1,TN,0.885732803083696
Brc1ccccc1c1ccccc1,TN,0.8833318262326904
NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP,0.9930639397434541
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],TP,0.9230814128809552
CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,TN,0.7734514408807294
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,FP,0.9999999999999999
CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,TN,0.8265450205825746
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP,1.0
C[N+](CC1OC1)(C)C,FN,0.8716550676611727
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9994060448956895
COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,TN,0.8165388477019502
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,TP,0.983229364437484
CCCCCCCCSCN1C=CN(C1)C,TN,0.8598261641213487
CCCCN(CC(=O)C)N=O,TP,0.9497720885102477
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,TN,0.9518503958993758
Clc1ccc(cc1)CNC1CCCC1,NA,0.0
COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],TN,0.9468856697441286
CC(=O)OC(=O)C,TN,0.8894763576491217
N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,NA,0.8568142139197867
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,TN,0.9502011655337492
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,TN,0.7277083366160658
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,NA,0.867398095071435
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP,0.9933144177584464
CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,TN,0.995657405569922
Nc1cccc2c1c(N)c1c(n2)cccc1,TP,0.9233827036645894
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,TP,0.9991676651741075
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],FN,0.7734439923417472
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,TN,1.0
[O-][N+](=O)c1ccccc1S(=O)(=O)O,TN,0.8625405075134679
CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,TN,1.0
ClNc1ccc2-c3c(Cc2c1)cccc3,TP,0.7984116164991026
COc1cc(C=O)c(cc1OC)OC,FP,0.7536892556215393
OC/C=C/Cl,TP,0.9287681683823777
Cc1cc(N)c(cc1Cl)S(=O)(=O)O,TN,0.8111827530358342
COC(=O)C(Cc1ccc(cc1)Cl)N,NA,0.0
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,TN,1.0
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,TP,0.9628333222385703
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,TP,0.9248528228970239
C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,TP,0.9999999999999998
[O-][N+](=O)c1ccc2c(c1)ncn2C,FP,0.9354023494507299
O=C(OC(C)(C)C)CN=N#N,TP,0.7277408641554084
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,TN,0.9469752393386326
OCCOC(=O)C=C,TN,0.9071757152423217
OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,TP,1.0
O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,NA,0.0
O=CC1C=COC=C1,TN,0.8540991723769534
OC(=O)CNCP(=O)(O)O,TN,0.8115255131274222
CNS(=O)(=O)c1ccc(cc1)N,TN,0.8412904037778569
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,NA,0.0
NNc1nncc2c1ccnc2,TP,0.8893690182645442
NC(C(=O)O)CSC(C(Cl)F)(F)F,TN,0.9253598452726467
COc1cc(N=Nc2ccccc2)ccc1N,TP,1.0
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,TP,0.9598896062684357
[O-][N+](=O)c1c(C)cccc1C(=O)O,TP,0.9385249936988918
OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,TN,0.8202514999463749
ClCCCl,FN,0.951725294052455
CCCCCCC=C,TN,0.9630147189188467
c1cccs1,TN,0.9284223244549794
CC(C1CCC2(CC1)OC2)(C)C,TN,0.9999999999999999
Cc1cccc(c1)[N+](=O)[O-],TN,0.9209554942938334
CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,TN,1.0
C[C@H](CCC(=O)c1cocc1)O,NA,0.0
CC(=C)C(Cl)C,FN,0.9055677222710309
C=Cc1ccncc1,TN,0.8489155448498581
FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,TN,0.9375189324018339
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,FP,1.0
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,TP,0.9514522378065786
ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,FN,0.8716765168034868
Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,TP,0.9999999999999998
CNc1ccc(cc1)O,TP,0.9202930998766953
COC(=O)c1occ(c1c1ccccc1)c1ccccc1,TN,0.8044182603635244
O=c1ccc2c(o1)c1ccoc1cc2,FP,0.746733925421349
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9241880823171822
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,TP,1.0
CCCC,TN,0.9525157171752127
C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.9422597349755123
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,TN,1.0
COc1ccccc1c1ccccc1,FP,0.8607998442014674
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,TP,1.0000000000000002
CNc1ccc(cc1)N=Nc1ccccc1,TP,0.8369667025592255
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,TP,0.9785517932760394
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,NA,1.0
CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,TN,0.7866454129028618
CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,TP,0.9516737522360602
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,TN,0.9438076231488098
CC(=O)OCc1ccc2c(c1)OCO2,TN,0.8189012789616404
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP,0.9613216511215252
CCOc1nc(ns1)C(=O)O,NA,0.0
C/C=C\c1ccc(c(c1)OC)O,TN,0.9999999999999998
CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,FP,0.7952257975544071
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,TN,1.0
C/C(=N\O)/C(=O)C,TN,1.0
c1ccc(cc1)c1nc2c(o1)cccc2,TN,0.872521524574375
O=C1NC(=O)C(=C1Cl)Cl,TP,0.8421229208634745
Nc1cnc2c(c1)cccc2,TP,0.9587913942514084
[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,NA,0.7227447111971631
CC12OOC1Oc1c2cccc1,TP,0.8982541934572785
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,TP,0.8186641156193469
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0000000000000002
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,FP,0.7698657460112555
C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,TN,0.9999999999999999
ONc1nc(N)nc2c1nc[nH]2,TP,0.9893447601682155
CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,TP,0.9929436867596712
[N-]=[N+]=NCc1ccccc1,TP,0.9820519561505145
C[C@]12CC[C@H](CC1)C(O2)(C)C,TN,0.8389595602624697
OC(COc1cccc2c1cccc2)CNC(=O)C,TN,0.8150975373343781
O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,TN,0.9122346081617002
NN(c1ccccc1)c1ccccc1,TN,0.8452073277406414
[O-][N+](=O)c1c(N)cccc1O,TN,0.8921699049931076
Nc1ccc2c(c1)c1ccccc1[nH]2,TP,0.903036770469128
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,NA,0.9540024293962952
Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,FN,0.9606665301407328
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,TP,1.0
O=CCC(C)C,TN,0.9215132278288617
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,TN,0.7953640940192925
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,TP,0.9648211336324991
OCCP(=O)(O)O,TN,0.9263907157676229
Clc1[nH]c(=O)c(cc1Cl)Cl,TN,0.8489914865160975
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,TP,0.928888804750202
C/C=C(/C=O)\Cl,TP,1.0000000000000002
Oc1ccc(cc1)O,TN,0.9417878156423979
CC(=O)CCOOCCC(=O)C,FP,0.7869353526695385
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,TP,0.9468568581517518
COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,FP,0.727595598277311
Fc1ccc2c(c1F)nccc2,TP,0.9725170369232509
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,TP,0.9743168363085374
OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,FN,0.8848626190128389
O=Nc1ccccc1C,FN,0.9177942096067768
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP,0.9932929629976661
Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,NA,0.9198932212382136
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,FN,0.9457193651893147
[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,FN,0.7914266673795973
CCOc1ccccc1[N+](=O)[O-],FN,0.7628596805091045
C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,FP,0.9271193297167382
Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,NA,0.0
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,NA,0.8793676824083834
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,FP,0.8571779831843437
CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,TN,0.8327567728950259
NC(=NC(=N)N)NCCc1ccccc1,NA,0.9155838703289775
CCCc1cc(O)nc(n1)S,TN,0.7789725618314076
O=C1c2ccccc2C(=O)C1(O)O,NA,0.7876720981465769
N1CCN(CC1)c1ccccc1,TN,0.7457510807350518
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN,1.0
CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,TN,0.924484210700614
COCOC,TN,0.8690776692033417
CN(N=O)CCCC,TP,0.868938261309962
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,TP,0.9054214312644426
NCC(=O)Nc1ccccc1,FN,1.0
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,FN,0.9346680954001039
COc1cc(O)nc(n1)NC(=O)N,TN,0.9090219281617018
CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,TP,0.9648509238281606
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,FP,0.9244947586352388
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,NA,0.7252673730937026
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,TP,0.9570806860696505
O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],TP,0.733117664826108
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN,1.0000000000000002
OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,TN,1.0
OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,FP,1.0
BrCc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.9892340562617192
CC(O[P@@](=O)(F)C)C,FP,1.0
NCCCN,TN,0.9140076629902866
OCc1ccc(cc1)C(F)(F)F,TN,0.8601520085109806
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,TN,0.9785699231179723
C=Cc1cccnc1,TN,0.9476745588340376
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,TP,0.9146598099430732
Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,TP,0.8305136417728037
O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,TN,0.8813914496518895
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,TP,1.0
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,TP,0.985141891171921
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,1.0
C1CCCN1,TN,0.9633053284893276
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,TN,1.0000000000000002
OCCN(C(=O)N)N=O,FN,0.872569993997924
OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,TN,0.829594643968756
N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,TN,0.7696423978712582
CC(=S)N,TN,0.967219207061337
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,TP,0.919425000645935
OC/C(=C(/CO)\Br)/Br,NA,0.7014350673087454
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,TP,0.8595184505469764
N#Cc1ccccc1C#N,TN,0.9038064263758515
O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,TN,0.9999999999999999
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,TN,1.0
N1C2C1c1cscc1-c1c2csc1,TP,1.0000000000000002
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP,0.9237634784585171
C/C=C/c1ccc2c(c1)OCO2,TN,0.9185323077288247
COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,FP,1.0000000000000002
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,TP,0.9202930998766953
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,TP,1.0
CCCCc1c(=O)nc([nH]c1C)NCC,NA,0.8116450290097431
Nc1cccc2c1nc1ccccc1n2,TP,0.932310533764715
OCN1[C@H](O)[C@H](N(C1=O)CO)O,FN,0.7680591276515014
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,TP,0.8568023079786511
OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,NA,0.0
Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,TN,1.0000000000000002
COS(=O)(=O)F,TP,0.883367705439268
C=CC(=O)NCCC[N+](C)(C)C,TN,0.8920014322592901
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,0.9011673898204791
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TN,0.9509368305063775
Nc1ccc(cc1)/N=N/c1ccc(cc1)N,TP,1.0
CC(C#N)C=C,TN,0.9613988031514743
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,TP,0.9778019057357232
Clc1cc(Cl)nc(n1)N,TN,0.8439594073020242
COCCN(c1c(C)cccc1C)C(=O)C(=O)O,TN,0.7738616878936466
COc1nc2c(CBr)cccc2nc1OC,NA,0.7486577823141467
Fc1c[nH]c(=O)[nH]c1=O,FP,0.8037923377276842
[O-][n+]1ccc(cc1)[N+](=O)[O-],TP,0.9734156729219069
CCC=O,TN,0.9234418824149802
CCCCCCCCC(=O)OCC=C,TN,0.9165657247060651
Cc1ccc(c(c1)C)O,TP,0.9175381578189908
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,NA,0.7980128466510814
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],TP,0.8779631565448806
CCCC(=O)Nc1snc2c1ccc(c2)Cl,TN,0.9437858529890727
Cc1cc(ccc1N)/N=N/c1ccccc1C,TP,1.0
Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,FN,0.8806714261105313
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,TP,0.9521920564114297
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],FP,0.923218615416909
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,NA,1.0
NC(=O)c1ccccc1O,TN,0.9758376081568904
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,TN,0.8985444989248923
Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,TP,0.971707469889605
Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,TN,0.8501460247365628
OC(=O)Cc1cccc2c1cccc2,TN,0.8095038689465078
O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,TP,0.8943644879341849
C[C@@H](c1ccccc1)N(C)C,TN,1.0
COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN,0.910232295271499
COc1ccccc1C[C@H]1CO1,TP,0.9050727434410882
Nc1cccc(c1C)N,TP,1.0
ClCC(Cl)(Cl)Cl,TN,0.9318487180700786
O=S1(=O)CCCC1,TN,0.9458224908843366
OC(=O)C(Cc1ccc(cc1)O)N,TN,0.9166934481192905
O=Nc1ncn(c1c1ccccc1)C,TP,0.9047033863830398
C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN,1.0
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,TN,0.7498006256536776
CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,NA,1.0
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8934311373275974
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,NA,0.9018062612570387
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,TP,0.9347632546135438
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,NA,1.0000000000000002
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,TP,1.0000000000000002
[O-][N+](=O)c1cc(O)c(cc1Cl)N,TP,0.9258349696909729
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,TP,0.9469515140546249
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,TN,0.9236740096304209
CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,TN,0.9999999999999999
CC1=CC(=O)C(=CC1=O)C,NA,0.7175158911620924
ONc1nc2c(n1C)cc(cn2)c1ccccc1,TP,0.8322877215964904
C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,TN,0.8980340809587745
c1ccc2c(c1)scn2,TN,0.9555284921957098
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,NA,0.0
COc1cc2c(cc1OC)nc1c(c2O)cccc1,TP,0.7757500355057672
O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,TN,1.0
N#CCc1ccccc1,FP,0.8407326868320594
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,FP,0.7536276344777562
O=C1CCc2c1c1c(cc2)ccc2c1cccc2,FP,0.8890598393649133
Nc1ccc(cc1)F,TP,0.9014463864190145
CCSCCSP(=O)(OC)OC,TN,0.9422869750833819
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,TP,1.0
CSc1cc(SC)c(c(c1N)C)N,TP,0.7904627040890637
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)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[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,TP,1.0
O=C(C(F)(F)F)C(F)(F)F,TN,0.9470467827352461
[O-][N+](=O)c1ccc2c(c1)NCC2,TP,0.9571273099764152
COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,TN,0.9346728499818032
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,TN,1.0000000000000002
OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,TN,0.7840101075461141
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,0.8605573505068459
COc1c2cc(OC)ccc2nc2c1cco2,TP,0.9465889311299054
Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,TN,1.0
CC(=O)O.CCCCCCCCCCCCNC(=N)N,TN,0.8751865362468496
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,TP,0.9337427519969758
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,TP,0.817552808427379
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,TP,0.8600189766074146
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,TP,1.0000000000000002
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,TP,0.8394041991511415
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,TN,1.0
CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,TN,0.9982259544578536
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,TN,1.0
OCCI,TP,0.9158112264652746
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,TP,1.0
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,TP,1.0
CCCCCc1cc(O)cc(c1)O,NA,0.0
OOC([C@@H]1CC[C@H](CC1)C)(C)C,FN,0.8300138987233212
CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,TN,0.8360032683488571
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.9612733601835584
CO[C@H]1C[C@H](OC[C@]2(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,TN,0.996389725385856
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,TP,0.991156378042704
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,TN,1.0
O=CC[C@H](CCC=C(C)C)C,TN,0.9999999999999998
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,NA,0.7055896361705034
COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,FP,0.7840293290168175
Oc1ccc(cc1N)S(=O)(=O)O,TN,0.905771487046964
c1ccc2c(c1)cc1c3c2C=Cc3ccc1,TP,0.98071097347238
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,TN,0.9599972585864178
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,TN,0.9999999999999999
COc1cccc(c1O)C=O,TN,0.8369297984775262
COCCOC(=O)C=C,TN,0.8891173861182431
Clc1cccc(c1NC1=NCCN1)Cl,NA,0.0
COP(=O)(O)O,TN,0.9671931705526302
CC(NC(=O)Nc1ccccc1)C,TN,0.7639606518110521
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,TN,0.9694289896842221
CCc1cnccn1,TN,0.8732330063876824
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,TP,1.0
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,TP,1.0
OC(=O)CN=N#N,TN,0.8030904644807539
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,NA,0.0
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],TN,0.9840713743883233
COc1ccc(c(c1)O)C(=O)c1ccccc1O,FN,0.7457583863222185
Nc1cn[nH]c(=O)c1Cl,FP,0.741261219423265
O=Nc1ccc(cc1C)OP(=S)(OC)OC,FN,0.9201620120376662
ClC=C(C)C,FN,0.8699912329657051
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,TN,0.9717205166170138
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,TP,0.9934551638578051
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,TP,1.0
Cc1cc(O)nc(n1)S,TN,0.8371434881164826
CCS(=O)(=O)c1cccnc1S(=O)(=O)N,TN,0.8188467306647869
CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],TN,0.959978226572321
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9013537203933172
CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP,0.9596726502151937
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP,1.0
O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],TP,0.9369042761276345
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,TN,0.9702138804813839
[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],TN,0.908226993583942
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9034185855290994
Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],TP,0.9434485371344581
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,TN,0.8769168420772885
O=c1[nH]ncc2c1cccc2,TN,0.9263778247441594
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,TN,0.9164362525855179
CC(=O)/C=C\c1ccc2c(c1)OCO2,TN,0.9999999999999998
c1ccc2-c3ncsc3CCc2n1,FP,0.7866005611066881
CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN,0.9738081643842982
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,TP,0.8991601816071899
CCN(c1ccccc1)CC,TN,0.8402791925662488
CCCN(CCCC(=O)O)N=O,TP,0.9654897748059186
C[C@H]1CC(=O)O1,FN,0.9169224412609887
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,TP,0.8919710050300385
CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN,1.0
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,TP,0.911447195055178
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,TN,1.0000000000000002
O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,TN,0.9884830721197484
CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,TP,0.9109193870481836
ClCC(C(Br)(C)C)Br,FP,0.9320119129490615
COc1ccc2c(c1)ccc(c2)CCC(=O)C,NA,0.0
O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP,0.939218824370332
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,NA,0.855431886620614
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,TN,0.9512785217750661
Clc1cccc(n1)C(Cl)(Cl)Cl,FN,0.8793360214918343
[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,FP,0.9999999999999999
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,FN,0.7573796037787228
ClCC(=O)N(c1snc2c1cccc2)C,FP,0.8881990595562124
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.9940971844122616
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,FP,0.8446584458544512
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,FP,0.8072007755796345
OCCBr,TP,0.9428090776602569
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,1.0
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,TP,0.9205201745954407
C[Si](N=N#N)(C)C,FN,0.7823786434993064
ClC(=O)c1ccccc1C,FN,0.8687578653899919
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP,0.9927474646551782
Oc1ccnc2c1cccc2,FP,0.9946853699205299
O=C1CCC(=O)O1,FP,0.9047471762953956
OC(=O)c1ccc(c2c1snn2)O,TN,0.8220274507844316
N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,TN,0.9107656483587293
CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,TP,0.8577949452632015
OC(=O)Cn1cncn1,TN,0.800327943264259
CN(c1ccc(cc1)/N=N/c1ccccc1)C,TP,1.0000000000000002
COc1ccc(c(c1)O)C(=O)c1ccccc1,NA,0.7099387744117228
CCN(c1ccc(cc1)N=O)CC,TP,0.9329813943804438
O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.830595124504431
CCOC(=O)C(CS)N,FN,0.8122730545080379
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP,0.8491419250342217
O=C1NC(=O)C(=C(Cl)Cl)C1,TP,0.9600830240532817
OC1COC(=C(C1=O)O)C,TP,1.0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,TN,0.9584839512268104
O=NN(CC(=O)C)C[C@H](O)C,FN,0.800480754059859
Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,TP,0.9817520441006563
O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,TN,0.9690239416229495
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN,0.8632631000508806
Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,TP,1.0
N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,TN,0.8159423017549814
C/N=N/O.[K+],TP,0.9999999999999999
O=C1NCNC(=O)N1,FN,0.8245566546177298
CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,NA,1.0
NNc1nncc2c1nccc2,TP,0.9846942803433034
CCCCCCCCCCOC(=O)C(=C)C,TN,0.9562817772156319
N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP,0.9930639397434541
SC(=N/C=C/N=C(S)S)S,NA,0.0
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,FN,0.986488202322558
ClCC[N+](C)(C)C.[Cl-],TN,1.0000000000000002
COC(=O)c1ccc(cc1)C,TN,0.8023527109963667
Cc1ccc(cc1)Br,TN,0.9433498660368196
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,NA,0.776616849338768
OC(=O)CI,FN,0.9517979691425134
CCCCC=O,TN,0.9652417094413848
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,NA,0.0
O(C[C@@H]1OC1)CCOC[C@@H]1OC1,TP,1.0
COC(=O)c1ccccc1CS(=O)(=O)N,NA,0.0
Nc1scc(n1)c1cccnc1,FP,0.9076011094753227
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,TP,0.9354240518797823
O=C1C=CC(=O)C(=C1)C(C)(C)C,FN,0.7588097132182405
Fc1ccc2c(c1)cccn2,FN,0.9561984995147169
CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,TN,1.0
O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,FP,0.9096961631722842
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,TP,0.9251016645774355
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,NA,0.8101582260951403
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,TN,0.7835010511312641
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.9817121474834455
CN(/N=N/c1ccc(cc1)Cl)C,TP,1.0000000000000002
COc1ccc(cc1)OC,FP,0.818482146220433
[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.8972951140433787
C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,TP,1.0
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,TP,0.9062730698014946
CC(C(=O)N)Br,FN,0.9999999999999999
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,TN,0.8017805425055807
Nc1ccc(cc1Cl)C(F)(F)F,TN,0.857686000162104
CC(=O)OC[C@@H](CO)O,FN,0.8934368139507812
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,NA,0.0
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,NA,0.7283793933996549
O=C1NC(=O)c2c1cccc2,TN,0.8262494404709697
CC(C(C)(C)C)OP(=O)(F)C,TN,0.9250319708002975
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,TN,1.0
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,TP,0.9002430396106031
C1CCC2C(C1)c1ccccc1CC2,TN,0.9086651462147736
Nc1cnn(c(=O)c1Cl)c1ccccc1,NA,0.718628481856337
Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.9210086420867418
C/C(=C/COC(=O)C)/CCC=C(C)C,TN,0.8201384118493207
Nc1ccc2c(n1)no[n+]2[O-],TP,0.8250714509771594
CCc1ccnc2c1cccc2,TN,0.9665075429318641
Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,NA,0.7085395368654593
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN,1.0
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,TP,0.9478507798704646
O/N=C/1\C=C/C(=N/O)/C=C1,TP,0.8374859692449431
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,NA,0.7906503685498816
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP,0.961940626294769
O=NN1CCSC1C(C(C(C(O)C)O)O)O,TN,0.9507703989891766
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,TP,0.8938145564927987
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP,0.9633992176707346
ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,TP,1.0
ClC(c1ccccc1)Cl,FN,0.8849597657654148
CCCCN(CCCO)N=O,TP,0.9244041662018909
NCCCN1CCN(CC1)CCCN,TN,0.7577739593593048
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,FP,0.9888438531781386
[O-][N+](=O)c1ccc(cc1)COc1ccccc1,FP,0.861522018685842
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,TP,0.8913765694421215
Fc1ccc(c(c1)[N+](=O)[O-])F,TP,0.7961933381990488
CCOC(=O)CNC(=O)C=[N+]=[N-],TP,0.7719973992390523
CCCCCCCC(=O)Nc1snc2c1cccc2,TN,0.790617896351556
N#N=NCC(C(C(C(C=O)O)O)O)O,TP,0.924980452238052
CC(=C)C(=O)O,TN,0.898203558967634
CC(=CC1C(C1(C)C)C(=O)O)C,TN,1.0000000000000002
O=C/C(=C/c1ccccc1)/C,FP,1.0000000000000002
OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,FP,0.9972030497853345
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],TN,1.0000000000000002
Cc1ccc2c(c1)cccc2,TN,0.920406880373917
CSCCC=O,FP,0.9024244932982184
C/C=C/C=C/C=O,TP,1.0
ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,TN,0.9665237972299381
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,TP,1.0
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,NA,0.7885893671824228
C1COC1=O,FN,0.8713652996009918
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,TP,0.930953609592569
Oc1cccc2c1cccc2,FP,0.9092877681532183
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,FP,0.865634154938431
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,NA,0.0
BrC/C=C\CBr,TP,0.9469768483825849
OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,FN,1.0
c1cc2ccc3c4c2c(n1)ccc4ccc3,TP,0.9733819803640703
Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.9029398675108601
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,TP,0.9957658782626343
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,TP,1.0
ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8618307965252949
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,FN,0.9088983087563491
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN,1.0000000000000002
COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,FN,0.7361328491628615
C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,NA,0.0
BrC(C(Br)(Br)Br)Br,NA,0.8098236607309611
O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],TN,0.7761169061294076
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN,0.9999999999999999
C=CCOC[C@H]1CO1,TP,0.8596326987893574
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,FP,0.9844711782607483
NC(=S)c1c(Cl)cccc1Cl,FN,0.8966744360002783
COc1ccc2c(c1)C1CCCCC1C=C2,TP,0.808892115998764
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,TP,1.0000000000000002
Nc1ccc2c(c1)nc1c(c2N)cccc1,TP,0.9233827036645894
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,TP,1.0000000000000002
CNNC,TN,0.9000843905446507
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.9027041433072411
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP,0.8064065713415012
[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,TP,0.8569206743159116
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,TP,1.0
N#CCCNCCC#N,NA,0.7637131790109399
CC(CC(=O)Nc1ccc(cc1)O)O,TN,0.9309947674924349
Nc1ccc(cc1)N=Nc1ccc(cc1)N,TP,1.0
OCc1ccc(o1)C=O,FN,0.7816944166244404
COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,TN,1.0000000000000002
[O-][N+](=O)c1ccc(c(c1)C)N,TP,0.9315634710081975
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,TN,1.0
N#CCCC(=O)CCc1ccc(cc1)C(=O)O,NA,0.8568142139197867
Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,TP,0.9430315998116232
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,NA,0.9999999999999999
NC(=N)NC#N,FN,0.7983324319833416
OC(=O)C(CC(=O)O)(CC(=O)O)O,TN,1.0000000000000002
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)c2scc(n2)C(=O)O)[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,FP,0.9956598246026978
O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],TP,0.855683681957947
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,TN,0.9794079706215643
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,FP,0.8640404368830719
Cc1cc(ccc1N=Nc1ccccc1)N(C)C,TP,0.9999999999999998
OC[C@H](COP(=O)(O)O)O.[K+].[K+],TN,1.0000000000000002
Oc1nc(Cl)nc(n1)Cl,TN,0.830591095987031
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,TP,0.9007140592380242
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,FN,0.9999999999999999
[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,TP,0.9844346781184343
OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,FN,0.9435216338548811
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,NA,0.7238419868949078
N[C@H](C(=O)O)CS/C=C/Cl,FP,1.0
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,TN,1.0
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,TN,1.0
c1ccc(nc1)c1cccc(n1)c1ccccn1,TP,0.7308765006896415
Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP,0.9679489603947626
Cn1nc(c(c1)C(=O)O)C(F)F,TN,0.8126734568076824
NNc1nnc(c2c1cccc2)NN,TP,0.9999999999999998
BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,FP,0.9088936612549712
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,TN,0.9050600093999088
Fc1ccccc1c1ccccc1,FP,0.8774932306722033
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],TP,0.9932929629976661
OC(=O)CC[C@@H](C(=O)O)N.[Na+],TN,1.0
OC(=O)CS,TN,1.0
CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,NA,0.9939959483643572
CCCCCCCC/C=C\CCCCCCCCN,FN,0.9999999999999998
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,FP,0.8623759082679353
CCCCCCCCCC,TN,0.9575020104082081
Clc1ccc(c(c1)N)Cl,TN,0.9315520610256661
N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,TP,0.7624316881895332
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,TP,0.9090423266852251
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,TP,0.9410767136801521
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,FP,1.0
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,TN,1.0000000000000002
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,TP,0.9383354357207765
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,TN,0.9884830721197484
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,TP,0.9538638697231405
OCc1ccc(cc1)[N+](=O)[O-],FP,0.9041978324071179
COc1nncc2c1ccnc2,TN,0.85524339983008
CCCc1ccc2c(c1)OCO2,FP,0.8637228432272258
CC1(C)C2CCC3(C1C2)CO3,TN,0.9999999999999999
CCCCCCCCCCCCCC=C,TN,0.9890896012459534
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,TN,0.8683423632021624
COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,FN,0.8774215434030571
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],NA,0.89388227237301
O=C1C=CC(=O)C=C1c1ccccc1,NA,0.708607289745989
OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,TP,0.9848515140261598
C[C@H]1CCOS(=O)(=O)O1,TP,0.9197481999557556
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,NA,0.7029068505880194
C=CC(=O)N1CCN(CC1)c1ccccc1,NA,0.0
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,TP,0.9778183261128915
CC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.9102415844806223
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TP,1.0000000000000002
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],TP,0.8456391514114455
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP,1.0
CCC(=O)NCc1ccccc1,FP,0.8466671313120969
CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP,0.9576003761147126
CCSC(=O)Cl,FP,0.9044186190653142
CCCC[C@H](COCCCN)CC,TN,0.8939450228982669
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,TN,1.0
CN(N=Nc1ccccc1)C,TP,0.9265409165119168
Clc1cc(Cl)c(c(c1)Cl)N,TN,0.9629720376414326
Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,TP,0.8707402089289461
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,TP,1.0
Clc1ccc(cc1)CC1OC1,TP,1.0000000000000002
CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,TN,0.9999999999999999
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,TP,0.8394194672409682
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,TN,0.7906157678532405
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN,1.0
CCN=[N+](C)[O-],TN,0.939448097123301
O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,TP,0.9995588215768872
CCCCN(CCC)N=O,TP,0.9477513999894118
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,0.9794167656820965
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,TN,0.957346172293915
Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,TP,0.9663694183100666
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,TP,0.9538281317866537
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,TN,0.8584949997603456
Nc1ccc(cc1)c1ccccc1C,TP,0.8779729365166979
O=C1C=CC(=O)N1,FN,0.8975613239965539
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,TN,1.0
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,TP,0.9999999999999998
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9991411957240203
CC1OC(C)OC(OC(O1)C)C,NA,0.7119255701191541
CCN(/C(=N/O)/C=O)N=O,TP,0.8132721832503649
ClCC(CCl)(CCl)CCl,FP,0.8805930222390541
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,FN,0.9013253295872613
COc1ccc(cc1)Nc1ccc(cc1)OC,TN,0.7267901660747291
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,FP,0.9837249647301114
NC(=O)Nc1ccc(cc1)C,FP,0.8766640216469237
ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.8799108708134108
Cc1ccc(c(c1)N)[N+](=O)[O-],FP,0.8864162844495814
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.9935233039149205
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP,1.0
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,FN,0.8170327620188798
C[C@H](C=O)CC,TN,1.0000000000000002
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,TP,0.86176382422
[O-][N+](=O)CCC(=O)O,FN,0.8922442425786162
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,TP,0.9502122930782084
O[C@H](C(=O)c1ccccc1)c1ccccc1,NA,0.7466378790091367
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.9702209436483865
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,FP,0.989929791482554
Nc1ccc(cc1)c1ccccc1,TP,0.8722058665782417
c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,TP,0.9306829830304615
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP,0.8699961871923173
C/C=C/c1cc(OC)ccc1OC,TN,0.8863466617669152
ONc1cnc2c(c1)nc1n2cccc1,TP,0.9064719734020992
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,TN,0.9467737378590033
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,TN,0.9606230949774557
Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,TP,0.9999999999999998
O=NN1CCNC1=O,TP,0.825109346050361
OC(=O)Cc1ccc(cc1)NC(=O)C,TN,0.7731628452238101
Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,TP,0.8023383884425119
O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,NA,0.0
O=NN(Cc1ccc(cc1)C(=O)O)C,TN,0.7327494461757068
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP,1.0000000000000002
CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,FP,0.8313474743400392
Nc1ccc(cc1)Cl,TP,1.0000000000000002
Nc1ccc2c(c1)c1ccccc1cc2,TP,0.9691610291723481
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,TP,0.9974394433770305
CCN(C#N)N=O,TP,0.947232079544689
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,TP,0.8651019473719055
C/C=C(\C=O)/Cl,TP,1.0000000000000002
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,TN,0.8716548747957041
Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9884866910740882
CC1CCCO1,TN,0.9106151214307714
Cc1cccc2c1c1cc3ccccc3cc1cc2,TP,0.9972320989108879
O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,TN,1.0000000000000002
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP,0.9201620120376662
Fc1cccc2c1c1cccnc1cc2,TP,0.9586127024742552
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,NA,1.0000000000000002
O=S1(=O)OCCCO1,TP,0.9004033865285793
O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,TN,0.911151543947333
CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.9487469420187828
O=c1ccoc(c1O)C,FN,0.8249599424556154
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,TN,0.9334821832492753
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP,1.0
CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,TN,0.7137691332092475
COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,TN,0.8504892442850104
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,TN,0.9072831305136653
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,TN,0.835253208644278
Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,TN,0.9122653374009101
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN,0.7701750704134582
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,TN,1.0
Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,TP,1.0
O=C/C=C(\CCC=C(C)C)/C,TN,1.0
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,TN,0.8197714634755432
O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,NA,0.7285247921038377
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,TP,0.9958257716665153
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,TN,0.7760396944391195
C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.9255406153141319
Nc1ccc(c(c1)C)C,TP,0.9574637903090109
Nc1ncn[nH]1,FN,0.9434020647655856
Nc1ccc(c(c1)N)[N+](=O)[O-],TP,0.9569021449135388
Oc1ccc(c2c1c(O)c1ccccc1c2O)O,TP,0.837847439922763
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP,0.8829094241850255
CCOc1ccc(cc1)NC(=O)C[C@H](O)C,NA,0.0
Nc1ccc(cc1F)c1ccc(c(c1)F)N,TP,0.8743374746949748
CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,TN,1.0000000000000002
[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9660335694625644
O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,TN,0.9251912077494363
[N-]=[N+]=CC(=O)NCC(=O)NN,TP,0.9939086165763517
OCc1ccc(cc1)NS(=O)(=O)N(C)C,NA,0.8398001851106109
[O-][N+](=O)c1ccc2c3c1cccc3C=C2,TP,0.9579437514963871
ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,TP,0.8691105770810839
Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,TP,0.8034954841664952
BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,TP,0.9313088061626551
OC(=O)/C=C/c1ccccc1,TN,0.8845445474136495
c1ccc(cc1)Nc1ccc2c(c1)cccc2,FP,0.9725437668879234
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,TP,0.8664020210075271
CC(Nc1snc2c1cccc2)C,TN,0.8810987820046895
O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,FP,1.0
O=C/C=C/c1ccco1,TN,0.9999999999999999
NNc1scc(n1)c1ccc(cc1)N,NA,0.7114396535114774
[O-][N+](=O)c1ccccc1[N+](=O)[O-],TP,0.8904976665906887
S(Cc1ccccc1)SCc1ccccc1,FN,0.885732803083696
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP,0.9636175390829138
O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,TP,0.8505906920423966
c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,TP,0.971197206723579
Clc1cc(Cl)nc(n1)Cl,TN,0.8151632924280312
NNC(=O)CNc1ccc2c(c1)cccc2,TN,0.8557980402921866
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,TN,0.8342396908231985
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN,1.0000000000000002
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,FN,0.8029508284482786
CCCC(=C)C=O,TP,0.9216443473316022
c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,TP,0.749498348599962
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP,0.8986308043420629
O=CN(N=O)C,TP,0.9409401457351743
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,TN,1.0000000000000002
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,TN,0.8809542997928548
OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,TN,0.9999999999999998
COC(=O)c1ccccc1S(=O)(=O)N,TN,0.9027696149485994
C1CCSCS1,FN,0.8573679069212989
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9997095216121098
[O-][N+](=O)NC(=N)N(N=O)CCCC,TP,0.958960552356948
CC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.8568881662495029
Cc1ccc(c(c1)S(=O)(=O)O)N,FP,0.9208679383415923
OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN,0.7530933328842239
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP,0.9860714455991467
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,TP,0.9482568448944478
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,FP,0.8799034053497854
O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,TP,0.9184371940472534
Clc1ncccc1Cl,FN,0.9123183539135234
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,NA,0.0
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,FN,0.800166597530545
O[C@@H](c1ccccc1)[C@H](N)C,TN,0.821276675945186
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,TN,0.7515056132357129
OCc1c(CO)cnc(c1O)C.Cl,NA,1.0000000000000002
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,NA,0.0
COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,NA,0.7435685737959153
[O-][N+](=O)c1cc2ccccc2cc1C,FP,0.8929966486653828
Nc1cccc(c1)S(=O)(=O)O,TN,0.9157285323411054
CC12OOC2(C)c2c(O1)ccc1c2cccc1,FP,0.8423742567621244
C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,FN,0.9084636156579311
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,TN,0.8790345587813747
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,TP,0.9630905096217022
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP,0.9999999999999998
CCCON(C(=O)c1ccccc1)OC(=O)C,TP,0.9211851522610294
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,NA,0.7077879459757812
OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,0.7001212502518782
c1cnc2c(c1)CCC1C2O1,TN,0.9899010863807141
O=CC(=O)c1ccccc1,FN,0.8379121560680692
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,1.0000000000000002
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,TN,0.7416668047987647
Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,FP,0.940545048046019
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],TP,1.0000000000000002
CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,TN,0.9664776963297755
Clc1cc(O)c(c(c1)Cl)Cl,TN,0.9375590226377999
C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,TP,0.9682789104667492
Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,TP,1.0
N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,FP,0.9809066475277519
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],TP,0.8464946395462709
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,TP,0.8333105534406896
NC(=N)c1c(F)c(F)ccc1C(F)(F)F,TN,0.9724691113118612
N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,TN,0.8822459136845711
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,TP,0.9357840339419167
OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,TN,1.0000000000000002
OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,TP,0.9470686713317974
Nc1cccc2c1c1ccccc1cc2,FP,0.9977758113745913
O=NN(C(=O)c1c(NC)ncn1C)C,FN,0.9609859253171883
O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,NA,0.7284011587633599
Oc1ccc2c(c1N)cccc2,FP,0.9999999999999999
C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,TN,1.0
Cl/C=C(\SCc1ccccc1)/Cl,TP,0.7665776109231063
O=C1CCCO1,TN,0.8614794704660338
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,TN,0.9398011418422997
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,TN,0.9856543994655576
O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,TP,0.8328121773975733
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,TN,1.0
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,TN,0.9303893715782747
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,TP,0.8662438780174008
N[C@@H](C(=O)O)Cc1ccccc1,FP,1.0000000000000002
OCc1cccc(c1)Oc1ccccc1,TN,0.8188222049754682
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,TP,0.9036310763522246
Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,FP,0.7831424829206497
COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,TP,0.9954443978082425
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,0.9255312767878419
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,TN,0.9071342504666884
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.8858159331335653
COC=C,TN,0.8926926332829767
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,TP,0.9999999999999999
N#Cc1ccc2c(c1)nc([nH]2)N,TP,0.9052471228253651
Oc1ccc(cc1)C(=O)O,TN,0.9428963948562181
Nc1sc2c(n1)c(Cl)ccc2,TN,0.904644206238536
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,FP,0.9920384319032705
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9728080375742528
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,TN,0.8058669129036454
CCc1c2ccccc2cc2c1c1ccccc1cc2,FP,0.9790182843085815
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,FN,0.9881183346361657
CC1CCc2c(C1)occ2C,TN,0.7551434298718199
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,TP,0.9169317236140804
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,TN,1.0
COc1nc(NC(=O)N)nc(c1)OC,TN,0.9090219281617018
c1ccc(cc1)Cc1ccccc1OCC1CO1,TP,1.0
CCN=NC(OO)(C)C,FP,0.9131331519157874
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,TN,1.0000000000000002
CNC(=O)Nc1ccccc1,TN,0.8291519911810674
COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,TN,0.8072007755796345
OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,FN,1.0000000000000002
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,TN,0.9584839512268104
CCCCOP(=O)(Oc1ccccc1)OCCCC,TN,0.8646295499863238
OC(=O)c1cccc2c1OC(O2)(F)F,TN,0.8909784102005731
O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,TN,1.0000000000000002
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP,1.0
CCN([N+](=NO)[O-])CC,TP,0.9156374778141466
c1scc(n1)c1nc2c([nH]1)cccc2,TN,0.8966159875625286
OCc1ccc(cc1)NNC(=O)C,TP,0.8117688703032525
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],TP,0.9928427971103684
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN,0.9630388633902075
CCOc1ccc(cc1)NO,FN,0.7503934211514696
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],TN,0.8783514542281563
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,TN,0.9999999999999998
Nc1nc2c([nH]1)cccc2,TN,0.8993588088276411
Clc1ccccc1Cl,TN,0.8949481958228174
Cl/C=C(/C(Cl)Cl)\Cl,TP,1.0
BrCCC(Br)Br,TP,0.8760890371683685
COC(=O)Nc1nc2c([nH]1)cccc2,FN,0.7992693553341931
OCc1ccccc1,FP,0.9261563807702163
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,TP,0.8366501787767655
CCSCCOP(=S)(OC)OC,TN,1.0000000000000002
C=CC(=O)NC(CC(=O)C)(C)C,TN,0.7905978402886431
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,TN,0.7817748559353347
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,TP,0.9923087275508969
CC1=CC2CCCCC2c2c1cccc2,TP,0.9414056048756697
c1cnc2c(c1)c1c(cc2)CCC2C1O2,TP,0.9633340031582398
Nc1cccc(n1)N,FN,0.932883128868903
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,TN,1.0000000000000002
OCc1cccc(c1)[N+](=O)[O-],FP,0.8419450087285671
CC(=O)N(c1ccc2c(c1)cccc2)O,TP,0.8825189304455147
C=C[Si](Cl)(Cl)C,FN,0.8160686609072065
O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,NA,0.0
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,TP,1.0
Nc1ccc(c(c1Cl)Cl)Cl,TN,0.9489821035570489
O=C1CC=C(O1)C,TN,0.8943823522677303
CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,TN,0.9423275654816767
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,TP,0.9354228624181354
Oc1c2ccccc2nc2c1cco2,TN,0.8302122407625772
CN(c1nc2c(n1C)ccc1c2cccn1)C,TP,0.8266625353740681
Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,TP,1.0
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,NA,0.9999999999999999
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,FP,0.7890730007374376
Cc1nccc2c1[nH]c1c2cccc1,TP,1.0000000000000002
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,TP,0.7701328043426021
ClCC1=CC(=O)OC1,TP,0.9158225736106047
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,TP,1.0000000000000002
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,FP,0.9864114891311059
[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],TP,0.9027903059926747
ClC(C1=C(Cl)C(=O)OC1O)Br,TP,0.9528554802089026
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,TP,0.9999999999999999
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,TP,0.8619501339965404
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.796924768312925
CCCCCN1C2C1c1ccccc1-c1c2cccc1,TP,0.9768059308606645
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,TP,0.9622136833698355
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,TN,1.0000000000000002
OC(=O)/C=C\C1C(C1(C)C)C(=O)O,TN,0.7118818506457556
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],TP,0.9229957828016976
Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,TP,0.8131746660572094
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0000000000000002
CNc1ccc2c(c1C)nc(cn2)C,TP,0.8979847033573575
C[N+]1(C)CCOCC1.Cl,TN,1.0000000000000002
ClCCN(P1(=O)OCCCN1CCCl)CCCl,TP,0.8691105770810839
COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.884603358338451
CCOC(=O)c1ccccc1C(=O)OCC,TN,0.709579472948674
Clc1ccc2c(c1)nsc2N,FN,0.9328756902518214
ClCC(=O)Nc1snc2c1cc(Cl)cc2,TP,0.9462867436973694
Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,NA,0.0
CC(=O)c1ccc[nH]1,FN,0.9514352936190605
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,TP,0.8568023079786511
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,TP,0.8573699960848511
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,TN,0.9948886458208613
CC(CCOC(=O)CC(C)C)C,TN,0.9465520007221323
ClC(C(=O)C)Cl,FN,0.9219386735145617
CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP,0.9297368461477893
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,NA,0.0
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)c2scc(n2)C(=O)NCCCCN=C(N)N)[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,TP,0.9988277491510523
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP,0.8970161276382645
Nc1sc2c(-c3cccnc3CC2(C)C)n1,TP,0.7415101012521921
CC1=CC[C@H](CC1)C(=C)C,TN,1.0
N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP,0.9491282570447888
Cc1ccc2c(c1)nn[nH]2,TN,0.7993297464289457
OCC#C,FN,0.9212230598760027
CCn1c(N)nc2c1ccc1c2nc(cn1)C,TP,0.977632022560485
c1ccc2c(c1)ccc1c2ccc2c1ccnc2,TP,0.9859914434733437
OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,NA,0.0
c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,FP,0.9018913132818259
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,TN,0.7944709165427527
Clc1cccc(c1)C(=O)O,TN,0.9362003014425722
OC(=O)[C@H](O)C,TN,1.0000000000000002
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,TP,0.9917130224319067
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,TP,0.8276066855805067
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,TN,0.985307032756582
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,NA,0.7600443356901269
OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,FP,0.9385075423064169
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],TP,0.8417063127778524
O=C1CCCCCN1,TN,0.9489314594359574
O[C@@H]1COC(=C(C1=O)O)C,FN,1.0
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,TN,0.9999999999999999
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],TN,0.9999999999999999
Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,TP,0.9655573305357315
c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,TP,0.9885775837348527
CC(Nc1ccc(cc1)Nc1ccccc1)C,TN,0.9240044074697773
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,TP,1.0
O[C@@H]1OC(=O)C(=C1Cl)Cl,TP,1.0
Oc1cccc2c1c(O)c1c(c2)cccc1O,FP,0.9329527834738902
Cc1ccc(cc1)N=NN(C)C,TP,0.9999999999999999
O=CN(C)C,TN,0.972330279920473
Nc1ccccn1,TN,0.9332781728934733
CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,NA,0.8569536165223979
NCCc1ccc(c(c1)O)O,FN,0.9054653191230836
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,NA,0.0
O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,NA,0.0
C1OC(=O)C=C1,TN,0.8919165201755329
Fc1cnc2c(c1)cc(c1c2cccc1)F,FP,0.8973822549688784
COC(=O)c1oc(c(c1Cl)Cl)N,NA,0.0
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,TP,0.9306775704768367
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,NA,0.788501768436684
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
CCOc1ccc(cc1)N,TP,0.873022954465929
Clc1cccc(c1)C(=O)Cl,FN,0.9063153917467659
ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9587908449910197
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],TN,1.0
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,TP,0.9716512072144703
CC(OS(=O)(=O)C)C,FN,0.9599670636682252
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],NA,1.0
[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,TP,0.8417790149747155
CC/C=C/1\OC(=O)c2c1cccc2,NA,0.0
Clc1cc(Cl)cc(c1)Cl,TN,0.9124045734157081
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,NA,0.8461091211445713
C1NCCS1,FN,0.9257669524770864
CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,TN,0.9503068002515138
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,TP,0.9231142755355747
COc1ccc(cc1)[Se]c1ccc(cc1)OC,NA,0.0
CCCC[C@H](COC[C@H]1CO1)CC,FN,0.9453915558874335
N#C/C(=C(/C#N)\N)/N,TN,0.7531615722687499
OCC(=O)N(c1ccc(cc1)Cl)O,NA,0.7429808039086095
C=CCc1ccccc1OC[C@@H](CNC(C)C)O,TN,0.9999999999999998
CC(CNCC(C)C)C,TN,0.8840475863234446
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,NA,0.8670258816720361
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,TP,0.9964054374949725
Nc1ccc(cc1)Oc1ccccc1,TP,0.8729701027914888
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN,0.9999999999999999
CCOP(=O)(SC(CC)C)SC(CC)C,TN,0.947282400734011
CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,TN,0.953279888554569
O=C(c1cccc2c1nccc2)OCc1ccccc1,TN,0.8891476815029602
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,TN,0.9830249543969439
Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],TP,0.9492705227679697
COc1nncc2c1cncc2,TN,0.9801635711404721
Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9822352505256954
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,TP,0.9598673512173496
OC(=O)[C@H](CC[S@](=O)(=N)C)N,TN,0.9999999999999999
CCCCCCCCCCCCCCCC(=O)O,TN,0.99216867233652
N#Cc1cccc(c1)[N+](=O)[O-],TP,0.9432328308122452
Cc1cccc2c1nccc2,TP,0.9374361042999577
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.8373891372619358
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,TP,0.9924120634758596
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,TN,0.8727141837906243
[O-][N+](=O)N(C(=N)NN=O)CCC,TP,0.9892659220118216
NCCc1c[nH]c2c1cccc2.Cl,TN,1.0000000000000002
Fc1cccnc1,FP,0.9650231020556298
ClCCN(P(=O)(OCCC(=O)O)N)CCCl,TP,1.0
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,TP,0.9399258976853772
NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,NA,0.7322663801814338
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,TN,0.9166741539819336
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN,0.7701750704134582
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,FP,0.9812324863029236
Nc1ccccc1.Cl,TN,0.9999999999999999
Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,TP,0.8086632744951153
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN,0.8587816038142877
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,TP,0.9019214642634652
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,TN,0.9563196641603899
NC(=O)c1c(Cl)cccc1Cl,TN,0.9276597035712848
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,TP,0.9999105662006501
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP,0.8681024269274911
ClCCN[P@]1(=O)OCCCN1CCCl,TP,0.9535390152744446
OC(=O)/C=C/c1ccc(cc1)Cl,TN,0.848746971867609
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP,1.0
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,TN,1.0000000000000002
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,TN,1.0
Cc1ccc2c(c1)nc([nH]2)N,TP,0.853455960439813
O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,NA,0.0
O=CN(c1ccccc1)O,TN,0.9061173738047353
OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,TN,0.9122653374009101
CC(OC(Cl)(C)C)(Cl)C,FN,0.8039624088801673
NN(Cc1ccccc1)Cc1ccccc1,TN,0.8452073277406414
COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9190293524507933
O=C(C1OC1)Nc1ccccc1,TP,0.9999999999999998
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,TN,1.0
O=C1C=Cc2c3c1cccc3ccc2,TP,0.8326196337706561
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9578328899971272
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,NA,0.757453079842293
Clc1nnc(c2c1cccc2)Cl,FP,0.9171317512179309
Nc1ccccc1N,TP,0.9389608380218544
ClC[C@](CBr)(Br)C,TN,0.9999999999999998
C1CC2OC2CCC2C1O2,FP,1.0
OCC(=O)O,TN,0.9543930876501254
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP,0.9491282570447888
Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,FP,0.9079233691833148
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP,0.9965890184869861
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,TP,1.0
COC(=O)C(=C)C#N,TP,0.9174702284981551
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.9743348988367068
[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP,0.8326313280513155
Nc1ccc2c(c1N=Nc1ccccc1)cccc2,FP,1.0000000000000002
ClC[C@@H](CBr)Cl,TP,0.970837497791579
Cn1cnc2c1c(=O)[nH]c(=O)n2C,TN,0.8568975769322988
CCOO,FN,0.9508623230708669
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,NA,0.700231073835095
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,FP,1.0000000000000002
CCC(=O)Nc1snc2c1cc(C)cc2,TN,0.9198505826267165
CN(C(=O)OCC)N=O,TP,0.8819147358185019
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,TN,0.9839996706902642
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,TN,1.0
ONc1ccc2-c3c(Cc2c1)cccc3,TP,0.8028148240244908
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP,0.8970161276382645
Nc1cnc2c(c1C)nc1n2cccc1C,TP,0.8994318369576381
OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,TP,0.9999999999999998
COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,TN,0.9033775600348192
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,TP,0.9843956459095305
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,TP,0.8038478474679501
C=CCc1cc(OC)c2c(c1)OCO2,TN,0.8311119450388053
CCCCC#N,TN,0.9519512477441325
NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,NA,0.9123846600566256
NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,TN,0.8027957180061823
OCC(Cl)Cl,TP,0.9250046261259132
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,TN,0.7695607396036798
CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,TN,0.9017274010858864
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,FP,0.9963456642080906
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,TN,0.858667770562822
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,TP,0.8311472932184185
CNc1snc2c1cccc2,FP,0.8324296718550187
O1C[C@@H]1Cc1ccccc1,TP,1.0000000000000002
OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,TN,0.9113184526126388
CNc1ccc2c(c1N)nc(cn2)C,FP,0.8900866746939111
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,NA,0.0
CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,TN,0.9781499680746972
O=C1C=CC(=N#N)C=C1,TP,0.9940182183335424
C[C@@]1(CO1)C=C,TN,1.0
O=NN(C(=O)N)CC(=O)O,TN,0.9246114837255467
C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,NA,0.0
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,FN,1.0
COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,TP,1.0
OOC(c1ccccc1)(C)C,TP,0.7790215701133584
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,TP,0.8759719301360964
CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,TP,0.9217092701560426
[O-][n+]1c2ccccc2nc2c1cccc2,TP,0.8797928809155994
OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],TP,0.9561523257213512
CCSC(=O)N1CCCCCC1,TN,0.8571431143397895
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.887706247181961
CNCC(c1ccc(c(c1)O)O)O,TN,1.0
FC(OC(C(Cl)F)(F)F)F,TN,0.8863721400784668
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,TN,0.8207705356409812
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,TN,0.7640627422872922
C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,FP,0.8098274651462524
O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.94390515947287
CNC1Cc2cccc3c2c(C1)ccc3.Cl,TP,0.9999999999999999
CCNc1nc(NC(C)C)nc(n1)O,TN,0.9381337300710166
O=C/C=C\c1ccccc1,TP,1.0000000000000002
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,TP,0.8052088948572097
FC(C(F)(F)F)C(F)(F)F,TN,0.9478807892720588
[N-]=[N+]=NC[C@H](C(=O)O)N,TP,0.9940397196849067
O=c1[nH]cc(cc1Cl)C(F)(F)F,TN,0.9605858517349162
OCCN(CCO)C,TN,0.9380659114842034
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN,0.9534154560501256
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,TP,0.9441207889321438
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,TP,0.8625075064740237
C=C1CCC2CC1C2(C)C,TN,0.9999999999999999
CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,TN,0.8861931204282079
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.8539603715134942
CNC(=O)Oc1ccccc1OC(C)C,NA,0.7013937539811242
O=NN(Cc1cccc(c1)C)C,TP,0.8920373954720824
CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,FN,0.9778085846798573
OC(=O)C1CC(N(C1(C)C)O)(C)C,TN,1.0
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,NA,0.8933683232347552
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9550560731219653
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,TN,1.0
Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,NA,0.0
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,TP,0.9533679646460754
O1C[C@@H]1c1ccccc1,FN,0.8845376812241822
COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,TP,0.8265125371015201
NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,TP,0.8525926205478245
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,NA,0.7537830051614655
CCCCCCCCCC(=O)O,TN,0.966497477711455
C1CCC2C(C1)c1ccccc1C1C2O1,TN,0.9349167637828347
COc1cc(Cl)c(cc1Cl)OC,NA,0.818482146220433
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,TP,0.9045433848447654
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,TP,0.8908735929753606
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,TN,0.9055162632421645
CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,FN,0.9820982736447901
Nn1nnc2-c(c1O)nc1c2cccc1,TP,0.7161383319373973
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,FN,0.9179115817572707
CC(OC[C@@H]1OC1)C,TP,0.9426599096015915
Cc1cccc2c1cc1ccc3c(c1n2)cccc3,TP,0.9838053519753662
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP,0.8726389921118257
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,TN,0.9690329197434242
CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,FP,0.9792946920143859
CCCSSCC=C,TN,0.7689795316617897
CC(OS(=O)(=O)c1ccc(cc1)C)C,TP,0.930566225604745
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,TN,0.9223896389409676
O/N=C/c1ccncc1,TN,0.864662717161207
OC(=O)C(CCl)Cl,FP,1.0
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,TN,0.9382861850374602
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,FP,0.8604749644531916
O=C1N(OCC1(C)C)Cc1ccccc1Cl,NA,0.0
c1ccc2c(n1)c1CCC3C(c1cc2)O3,FP,0.9811521977620936
OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,FN,0.87278650906058
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,TN,0.9834585110228239
COC(=O)c1ccc(cc1)C(=O)OC,NA,0.7654218768679713
O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,NA,0.0
Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,TP,0.9814052144197724
OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],TP,0.9218749161901381
ClC(C(C(F)(F)F)(F)F)Cl,TN,0.8893170680846407
c1ccc2c(n1)c1c(cc2)CCC2C1O2,TP,0.9399258976853772
CCOS(=O)(=O)C,FN,0.9028984808042263
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP,1.0
OC[C@@H](CBr)Br,TP,0.9017995748062907
Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,TP,0.9566109766472156
O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8152806602190452
CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0000000000000002
Cc1cncc(n1)C,FN,0.8678311895512772
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,TN,0.9765802520331034
Clc1ccc(c(c1)Cl)C(=O)O,TN,0.9399540891328984
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN,0.8955059389833243
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.941988199981519
O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,FP,0.9402014365196056
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,TP,0.9508083211915848
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP,1.0
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,TP,0.9756382404143157
O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,TP,0.9132091058353703
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,TN,0.7984606291843205
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,TN,0.8581257710638197
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,TP,0.9482252057167345
O=NN1CCCCCCCCCCCC1,FN,0.8471736810643207
C([C@@H]1OC1)C[C@@H]1OC1,TP,0.9999999999999999
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,TP,0.853868638820061
CCCCN(C(=O)N)N=O,TP,0.8515607911898061
O=C1C=Cc2c(C1=O)cccc2,TP,0.8741174083828662
CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,FP,0.9940887217735911
O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,NA,0.0
OC(=O)c1ccc(o1)[N+](=O)[O-],TP,0.8518431668569355
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN,0.9534154560501256
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,TN,0.7770356246954787
CC(COS(=O)(=O)c1ccc(cc1)C)C,FP,0.9080541393116965
OCNC(=O)NCO,FN,0.8022940767662174
NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,NA,0.0
ONc1ccc(cc1)Cl,TN,0.9443154282443966
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,TN,0.9720379886284937
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,FP,0.9868480323583423
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,TP,0.9842013689512725
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,TP,0.9555453867549658
C=Cc1ccccc1C=C,TN,0.8548303455990109
Cc1ccc(c(c1)N)C,TP,0.942997131698768
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,TN,0.9749726433437832
Oc1ncnc(c1)O,TN,0.9719847689239889
CC1=CC1,TN,0.9120897909609572
CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,TP,0.9860617033446463
CC(CCOC(=O)/C=C\c1ccccc1)C,TN,0.7668882045003395
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.9318692872017182
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,TP,0.8107236812935263
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,TP,0.7780624027904836
O=C=Nc1ccc(c(c1)N=C=O)C,NA,0.0
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,TP,0.8479629484752635
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.8973878112767906
CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,0.9999999999999999
Nc1cc(Cl)c(c(c1)Cl)Cl,TN,0.9446362161854395
OC(=S)c1ccccc1,TN,0.8589616274752105
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP,0.8487628293986945
OC(=O)c1ccccc1O,TN,0.9451306586997451
O=NN1CCC[C@@H](C1)C,TP,0.94289699768243
c1ccc2c(c1)nccc2,FN,0.9551426811781749
CCc1c(Br)c(Br)c(c(c1Br)Br)Br,TN,0.8153851094065282
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,TN,0.9251465894276579
N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,TN,0.8809318434930846
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],TP,0.930759039012498
CC(=O)N[C@H](C(=O)O)CSCCCl,TP,1.0000000000000002
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,NA,0.0
O[C@@H](c1ccccc1)C#N,TN,0.7966365464392269
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,FN,0.7767194628591055
Cc1nc2c(s1)cccc2,TN,0.8753468808697645
ClCCOP(OCCCl)OCCCl,FN,0.9272091708821435
BrCCCCBr,TP,0.9469768483825849
OC(=O)C/C(=C/C(=O)O)/C(=O)O,TN,1.0000000000000002
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9251928367982841
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,TP,0.997859722805912
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],TN,0.8974853864298344
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9669934208568262
ONc1cccc2c1cccc2,TP,0.872759413851987
BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,TP,0.9313088061626551
FC(COc1nc(N)nc(n1)N)(F)F,TN,0.9132450024966237
COCCOCCOC,TN,0.8933456888528747
Cc1cccc(c1)N,TN,1.0
CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,TN,0.7752420410031842
O=NN1CCO[C@H](C1)O,TP,1.0
O=C1C=C(C)C(=O)C(=C1)C,TN,0.8158204754375427
CCNS(=O)(=O)c1ccccc1C,TP,0.8517319971394965
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,NA,1.0
CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,TN,0.8891962326161102
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,TN,0.930474366334801
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,TP,0.9999999999999999
O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,TP,1.0000000000000002
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,TP,1.0000000000000002
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,TN,0.8605018150881659
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,TP,0.9741636685464554
BrCc1cccc(c1)[N+](=O)[O-],TN,0.9428711838087401
CN(C1Cc2cccc3c2c(C1)ccc3)C,TP,1.0000000000000002
[O-][N+](=O)c1cccc2c1nsc2,TP,0.9691326416145382
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,TP,0.919987446193316
Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,FP,0.9729383556366376
Cc1ccc2c(c1)ccc(=O)o2,TN,0.7578263929311205
Nc1cccc(c1)c1ccccc1,TP,0.9441545439608353
Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,NA,0.8175340066431184
Fc1cc2cccnc2c2c1cccc2,TP,0.969149054061284
OCN=N,FN,0.9171568379385393
c1ccc(cc1)P(c1ccccc1)c1ccccc1,TN,0.9131704178964571
COC(=O)C1=CCCN(C1)N=O,TP,0.7826387456709585
O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,NA,0.9999999999999999
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,NA,0.7732180215915059
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,TN,0.867398095071435
NC(=N)NNc1ccc(cc1)N=NC(=S)N,NA,0.86290832094279
O=C1CCCN1C,TN,0.8450465580258608
Fc1ccc(c2c1ccc1c2nccc1)F,TP,0.9705074801588064
Nc1cccc2c1c(=O)[nH][nH]c2=O,TN,0.8736868280167774
OCC#CCO,TN,0.8500644012718868
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.9275903783472557
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,TP,1.0000000000000002
C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,TN,0.9820647085478362
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN,0.9625946934047224
OC(COc1cccc2c1C=CC2)CNC(C)C,TN,0.8721195144388536
O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP,0.9154698848603582
Cc1cc(C)c(c(c1)C)C,TN,0.9378668316205111
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,FP,0.7683436197457341
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,TN,0.9999999999999999
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,TP,0.917697412345036
O=C1C=C/C(=N/C(=O)C)/C=C1,TN,1.0000000000000002
COc1c2ccc(cc2nc2c1cco2)O,FP,0.7989081387078112
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,TP,1.0
CN(c1ccccc1)C,TN,0.8750130765540876
OCCN=N#N,TP,0.8833698601784333
CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.8916181197665922
[O-][N+](=O)NC(=N)NC,FP,0.8995116093419117
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TN,0.9686289861696127
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,FN,0.9711148658829882
Nc1nc2-c3cccnc3CCc2s1,TP,0.8891453866359362
CCCO,TN,0.9450055801551278
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,NA,0.714946515903577
CCCO/C=C/C=C/C=C/C=C/C=C/CC,TP,0.9624518013264541
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,TP,0.8358102715946992
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,TP,0.9245446532201768
[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,TP,0.9160082388626981
CCCCCCCCCC=C,TN,0.9828127205914389
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,TN,0.9726928998662849
OC(=O)C(c1ccc(cc1)Oc1nccs1)C,NA,1.0000000000000002
C/C=C/C=O,TP,1.0
CCCCCCC(=O)O,TN,0.9494948481745126
CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,TN,0.9260476378409059
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9673610718751611
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,0.9768059308606645
[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP,0.928648119707775
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,TP,0.9567374555046773
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,TP,0.974394799048242
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],TP,0.9451632190180644
C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,TN,0.9572250016690488
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,NA,0.0
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,TP,0.830568566625021
Clc1cnc2c(c1)cccc2,TN,0.9663048581232945
NC(C(=O)O)CSC(C(Br)Br)(F)F,TP,0.9461654071787124
ClCc1cnc(nc1Cl)Cl,TP,0.7179319069026561
CC1CCC2CC1C2(C)C,TN,0.9358019681884059
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,FP,0.923262344797474
OC(=O)c1ccccc1O.[Na+],TN,0.9451306586997451
ClC(=C(Cl)Cl)CS(=O)(=O)O,FP,0.7681103804514671
O=Cc1ccc2c(c1)OCO2,TN,0.7892283696014963
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,NA,0.75969448485011
CC(=C)C(=O)OCCO,TN,0.9126020969301523
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP,0.9561576071027674
O=NN(Cc1cccc(c1)C(F)(F)F)C,NA,0.0
Oc1ccc(cc1)c1ccc(cc1C)N,TP,0.8034765202733792
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,TN,0.7744740605590308
CON(C(=O)Nc1ccc(cc1)Br)C,TN,0.8304270516355016
C1CC[C@@H]2[C@@H](C1)CCCC2,TN,0.7918121072803248
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,TN,0.8890672196945051
Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,TN,0.9538967426404003
O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9994060448956895
ClCCNCCCNc1c2ccccc2nc2c1cccc2,TP,1.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,TP,0.987507384493881
N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,NA,0.7143569559304626
[O-][N+](=O)c1ccc2c(c1)snc2Cl,NA,0.7318040721093463
[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,TP,0.9642687885990693
CCCC/C=C/C=C/C=C/C=C/C=C/OC,TP,0.9776690826612507
c1ccc2c(n1)c1[nH]ccc1cc2,FP,0.8968665343625917
O=c1c2cccc3c2c2c(c1=O)cccc2cc3,FP,0.9106929352595071
CCCCCCOC(=O)c1ccccc1,TN,0.8214030760167808
ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP,0.8141134387086548
Nc1[nH]nc(n1)N,FP,0.8043199970676259
c1ccc2c(c1)c(OCC1CO1)ns2,TP,1.0
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,1.0
CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,TN,1.0
O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,FP,0.8536459905616504
O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,TN,1.0000000000000002
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,NA,0.7428650339922768
S(Cc1ccccc1)Cc1ccccc1,TN,0.8499403637199215
O=NN(Cc1ccc(cc1)C)C,FP,0.8761811907081157
ClCCCBr,FN,0.9231348252564499
O=c1[nH]c(=O)n(cc1F)C1CCCO1,NA,1.0000000000000002
NC(=O)C=C,TN,0.9429883551759707
CC(=O)Nc1ccc(cc1)C(=O)O,TN,0.7764681557882595
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,TN,0.9086109710170615
N[C@@H](C(=O)O)Cc1ccc(cc1)F,TN,0.9166934481192905
N#CC(C(C#N)(C)C)(C)C,TN,0.7554826960383945
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,TN,0.8878437889021665
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,TP,0.9999999999999999
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,TP,0.9164658551050868
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,TN,0.7977275084550134
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,FP,0.8633406598476715
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,TP,0.9224873676372356
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,TN,0.9692781770327019
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9632813395381029
COc1ccc(cc1)/C(=C\C(=O)O)/Br,NA,0.9999999999999999
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,TN,1.0
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],TP,0.9341416470225896
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,TP,0.9778995153227698
CCCCN([C@H](OC(=O)C)CCC)N=O,TP,0.8594209934119833
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,TP,1.0
NC(=O)NCC(=O)O,TN,0.9329873100672798
CC(c1cccc(c1O)C(C)(C)C)(C)C,TN,0.933011455043326
[O-][N+](=O)/C=C/c1ccco1,FP,0.8368959511330155
OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,TN,1.0
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9865097873651042
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,TP,0.8843043699595166
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,FP,1.0
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN,0.8768879144636497
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,TP,1.0000000000000002
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,NA,0.7537830051614655
Nc1cc2ccccc2cc1N,TP,0.8511702829381173
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,TN,0.9090109569339289
O=Cc1cccc2c1nccc2,TP,0.9126210500413228
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN,0.9522752393701265
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,TN,0.9346728499818032
C=CCOC(=O)C=C,TN,0.8719189926978985
OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,TN,0.8002401240516891
OC(=O)CC(C(=O)O)N,TN,1.0
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,FN,0.933133358124746
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.9861019200378582
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN,0.8768879144636497
OC(=O)C(Cn1cncc1)N,FN,0.9171620253360778
BrCC1=C(Br)C(=O)OC1O,TP,0.9122395931245799
OC[C@@H](CCl)O,TP,0.9439047185002521
O=C(n1cncc1)n1cncc1,NA,0.0
CCCN(c1snc2c1cccc2)C(=O)CCCl,FN,0.9544123654668829
CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,NA,0.8545182263820382
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP,0.9438985396290342
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.9008274000561646
[O-][N+](=O)c1cccc2c1n[nH]c2,TP,0.9463797943571806
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],TP,0.8548326074409545
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP,0.9776025834549408
CC(c1ccccc1)Br,TN,1.0
COCCOC(=O)C,FN,0.8823548725745028
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,TN,1.0000000000000002
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,TP,0.7309640757320774
CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,TN,0.8592991241575293
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,TN,0.9169993272451605
Clc1ccc(c(c1)N)N,TP,0.9337699536704097
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,TN,1.0000000000000002
Nc1ccc2c(c1)c1ccccc1n2C,TP,0.8938709772024538
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,NA,0.0
ONc1ccc(c(c1)Cl)Cl,TN,0.9383598275377921
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,TP,0.9929719342581285
C1C/C=C/CCC2C(CC/C=C\1)O2,TN,1.0000000000000002
COP(=S)(OC)Cl,TN,0.9084134989374519
CC(Nc1nc(O)nc(n1)O)(C)C,TN,0.9616118836235749
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,TP,0.8573328320726108
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,TP,0.9208669455250319
Oc1ncnc(n1)O,TN,0.8856258073729996
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,NA,0.0
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.9569413655663346
Brc1cccc(c1)[N+](=O)[O-],FN,0.9272812814725468
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.8855606021017578
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,FP,0.9477484471981855
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,FP,0.8496368620475365
O=Cc1ccc(cc1)N,TN,0.9143767327865387
OCC(CO)(C)C,TN,0.8838941286988458
CN(CCN(C)C)C,TN,0.9254946894101467
O=NN1CCCCCCC1,TP,0.8508980999589234
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,TP,0.9999999999999998
OC1=C(C)CCC1=O,TN,0.9089064683404163
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,FP,0.9888438531781386
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.8998565812534879
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,NA,0.7599795499541036
N#Cc1c(Cl)cccc1Cl,TN,0.8818533003988354
CCN(C(=O)N)N=O,TP,0.8959727843899514
Nc1ccccc1O,TP,0.9389608380218544
Clc1ccc(cc1)SCc1ccc(cc1)Cl,NA,0.7168706281608476
Clc1ccc2c(n1)cccc2,TN,0.9663048581232945
OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,FP,0.8770579083130066
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],TN,0.9999999999999999
OCc1ccc(cc1)O,TN,0.8512413208612686
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,TN,1.0
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,TN,0.8333781109581021
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,TN,0.8489719983185492
BrCC(=O)c1ccc(cc1)Br,NA,0.7011316620003039
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,FP,0.9018527173199677
ClCCN(P1(=O)OCC(=O)CO1)CCCl,TP,0.7968199936729242
CCC(=C)C=O,FN,0.9673346781301905
OC(=O)c1ccco1,TN,0.8135051193849845
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,NA,0.7296606985632695
OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,TN,1.0000000000000002
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,TP,1.0
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,TP,1.0
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,NA,0.7752615316057674
CN(c1[nH]cnc2-c1ncn2)C,TP,0.824907927289661
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,TP,0.9572462000095235
Nc1ncnc2c1ncn2Cc1ccccc1,TP,0.8751119190047364
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.9850936009098463
O=NN(Cc1ccc(cc1)Br)C,FN,0.8824061026742521
Nc1cc2ccccc2c2c1cccc2,TP,0.9977758113745913
CCCCCCCCO,TN,0.9703208566524429
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,0.9616533672649829
Fc1cnc2c(c1)c1ncccc1cc2,TP,0.941851551271492
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,TN,0.9744339059928061
CCOCC=O,TN,0.910035030440889
CNC=O,TN,0.9234418824149802
CC(Cc1ccccc1)N,TN,0.8637383565391643
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,TN,0.9531999620389189
[O-][N+](=O)c1cnc(s1)N,TP,0.7828846221123029
CCCCOCCOCCSC#N,TN,0.8482511222568236
OC(COc1cccc2c1cc[nH]2)CNC(C)C,TN,0.8890853343773497
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,TN,0.9851545390805314
COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],NA,0.7486577823141467
OC(=O)c1ccc(cc1N)[N+](=O)[O-],TP,0.9155642776387528
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,FN,1.0000000000000002
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,TP,0.8883711265288079
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP,0.853868638820061
Cc1ccccc1O,TN,0.9999999999999999
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,TN,1.0000000000000002
[O-][N+](=O)c1ccc(o1)C(=O)OC,TP,0.8173983542685143
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,TP,0.8586748389772778
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],TP,0.8096992580189353
OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,TN,0.9451380521647982
Sc1ncnc2c1[nH]cn2.O,TP,1.0
NNC(=O)CN(c1ccc2c(c1)cccc2)C,NA,0.8557980402921866
CN1CCNCC1,TN,0.9368147188005718
ClCC(CCl)O,TP,0.9356430791061084
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,FP,0.7470566847805016
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,TP,0.8172025629728312
C1COCCS1,TN,0.9165423514209413
O=NN(c1ccccc1)COC(=O)C,NA,0.0
Cc1ccc(cc1)C(O)(C)C,TN,0.8885326143165672
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,TN,0.9472197337765673
[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,TP,1.0000000000000002
Nc1cc2cccc3c2c2c1cccc2cc3,TP,0.967190350589407
CCN(c1ccccc1)N=O,FP,0.8141471503582688
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,TP,0.8267317889370874
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,FP,1.0
CC(=O)c1ccccn1,TN,0.9053489954992499
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,TN,0.7533066173408304
CCCCN(CCC(=O)O)N=O,TP,0.8850181515373519
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,FN,0.9999999999999999
O=NN(Cc1cccc(c1)OC)C,FN,0.8761811907081157
Nc1[nH]cc2-c(n1)ncn2,TN,0.9752276158924564
OC(=O)CN(CC(=O)O)CC(=O)O,TN,0.9999999999999998
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,TP,0.9999999999999999
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,TN,0.9026047208082306
CNN=NC,FN,1.0000000000000002
[O-][n+]1ncc2c(c1)cccc2,TN,0.9493015526224305
c1cc2cccc3c2c(c1)CC3,FP,0.869467100869952
C=CC(=C)CCC=C(C)C,TN,0.8866659942747649
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],TP,0.8957351933313112
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP,1.0
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,TN,0.9593944406505682
CC(=O)OCN([N+](=O)[O-])C,TP,0.9478921407353073
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,TP,0.9010620602220516
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,TN,0.9540407994181529
NNc1nncc2c1cccn2,TP,0.9859430961515089
O=NN(C(=O)C)C,TP,0.9154796321629584
ClC/C=C/CCl,TP,0.9999999999999999
CC(=O)CC(=O)C,TN,0.8739599241996585
O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,TN,0.9974240626925042
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,TP,1.0000000000000002
OCc1ccc(cc1)C#N,TN,0.8364347823697011
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,FN,0.8467506523457494
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TP,1.0
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,TN,0.8175900918525694
Clc1ccc(cc1)S(=O)O,TN,0.9319214555186769
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,TN,1.0000000000000002
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,NA,0.819722972835721
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,TP,0.9204439791740859
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,TN,0.9063285186913597
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,TP,0.7738287748130698
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,TP,0.9433914398997347
CCc1cccc2c1nccc2,FN,0.9665075429318641
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,TN,0.9755245726468669
CC(=O)Nc1ccc2c(n1)cccc2,FP,0.9576824076597146
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP,0.9394113505776728
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)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[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,TP,1.0
Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,TP,1.0
O=NN(CC(=O)C)C,FN,0.9206748724766375
CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,FP,0.8496368620475365
CCCCCCCCCCCCOS(=O)(=O)O,TN,0.9999999999999999
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,TP,0.9239434672746636
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,TN,1.0
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,TN,0.8358638498203459
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9847629986426015
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],TP,0.9090423266852251
C1CCC2C(C1)CC1(CC2)CO1,TN,0.7841821966015009
O=NN1CCNCC1,TP,0.9474211644914425
CCCCCCCCCCCC(=O)NCCO,TN,0.8955688947388163
Clc1cnc2c(c1C)cccc2,FP,0.8563473989554118
CCOC(=O)CC(O)C,TN,0.9272571962537696
Cc1ccc(c(c1)C)[N+](=O)[O-],TP,0.8851490397508193
CNC[C@@H](c1ccc(c(c1)O)O)O,TN,1.0
O=C1C=C(O)C(=O)c2c1cccc2,FN,0.8203729057970754
Cc1ccncc1,TN,0.8731958499496146
CCOC(=O)CC(=O)CCl,TN,0.8534521584957759
COC(=O)C(=C)Cl,TP,0.9298025650176679
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,TN,0.8996007363083367
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,TP,0.9162345961899993
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,0.9936583620176689
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,TP,0.9655573305357315
CNC(=O)ON,TP,0.9999999999999999
O1C2C1C1N=NC2C2C1O2,NA,0.0
BrCC(CBr)Cl,TP,0.9707098754778959
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,TP,0.9389349418601048
Cc1cc(nc(n1)O)C1CC1,TN,0.9036135567137803
c1ccc(cc1)Oc1ccccc1,TN,0.902521218545171
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,TN,0.8392351661503029
C=CCOc1ccccc1OCC(CNC(C)C)O,TN,1.0
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,TP,0.8556145505986879
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,FP,0.8606272388905267
CC(Cc1ccc(cc1)C(C(=O)O)C)C,NA,1.0000000000000002
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,NA,0.0
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,TN,0.9217912424924226
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,TP,0.8511143557284353
OC(=O)C(CCS(=O)(=N)C)N,TN,0.9999999999999999
Nc1c2ccccc2nc2c1cccc2,TP,1.0000000000000002
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,NA,0.8866891994102971
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9713191444385392
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,FN,0.9031180210338675
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN,1.0
Cc1cscc1,TN,0.9215558249709569
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP,0.7540426874167852
CC(=O)c1cccn1[N+](=O)[O-],TP,0.7741567964116485
O=C1CCC(N1C)c1cccnc1,TN,1.0
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,TN,1.0
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.9763433656819849
CNC(=O)c1ccccc1,FP,0.8994307638002711
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,TP,0.8854793628629968
OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,TN,0.9454084743825633
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,FP,0.9369460945375858
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,FP,0.9831988464483207
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,TN,0.8679790360435768
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,TN,1.0000000000000002
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,TP,0.9952185650663781
CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN,1.0
OCc1ccco1,TN,0.8619305341861864
O=CCC=O,FN,0.8462314836823319
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,TN,0.8583280541011283
CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,TN,0.9999999999999999
OCC(C1OC(=O)C(=C1O)O)O,TN,1.0
c1cnc2c(c1)C1OC1CC2,TN,0.9899010863807141
O1CCN(CC1)Sc1nc2c(s1)cccc2,NA,0.0
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.9321739509917317
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9562487035377013
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.8586587065757508
BrC(C(C)(C)C)C(=O)Nc1ccccc1,NA,0.9999999999999999
Cc1ccc2c3c1ccc1c3c(C2)ccc1,TP,0.8745123680313048
CC(=O)OC=C,TN,0.8898835784016043
CCOc1ccc(cc1)N(C(=O)C)O,NA,0.0
OCCn1c(C)ncc1[N+](=O)[O-],TP,0.8694624934114504
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP,0.9043252668716073
Cc1ccc(cc1)/N=N/N(C)C,TP,0.9999999999999999
CCOCN(c1c(C)cccc1CC)C(=O)CCl,TN,0.9085752612961261
[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,TP,0.9305197379745517
Nc1cccc2c1cccc2N,TP,0.975433618406338
[O-][N+](=O)c1cccc(c1C)C,TP,0.8915694308594742
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,FN,0.95165207346457
Cc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.987111808564722
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,NA,0.0
ONC(=O)Cc1cn(cn1)N=O,NA,0.0
OC[C@H]1CO1,TP,0.9300856630524899
C1O[C@H]1C=O,TP,0.93410702940579
COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,NA,0.0
CCCCCN(CCCCO)N=O,TP,0.9312965725280705
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,TN,1.0000000000000002
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,TN,0.9635564838153229
Cc1ccc(cc1)c1nc2c(o1)cccc2,TN,0.8738826689869493
ONc1ccc(cc1)/N=N/c1ccccc1,TP,0.9999999999999999
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.969970422669778
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN,1.0
Cn1c(N)nc2c1cc1cnccc1n2,FP,0.9787391056343587
C=CCN(CC=C)N=O,TP,0.8964939889528837
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN,0.9356931335034815
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,TN,0.9954519295639213
O=C/C(=C\c1ccccc1)/C,FP,1.0000000000000002
CC(Br)(C)C,FN,0.9365767046462098
O=C1C=CC(=O)O1,TN,0.9047471762953956
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,TN,1.0000000000000002
ClCC[N+](C)(C)C,TN,1.0000000000000002
O=C1C=CC(=O)C(=C1)C,TN,0.8249599424556154
CCNC(=O)NC(=O)/C(=N/OC)/C#N,FP,0.764844419592716
CC(=O)Nc1cnc2c(c1)cccc2,FP,0.9597522792474672
CCCCCC[N+](=O)[O-],TN,0.9066445807822294
CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,TN,0.8539017422885822
CCCCOC(=O)CCC,TN,0.9532221867277724
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,TP,1.0
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.905952984276326
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP,0.8464745125478195
[O-][N+](=O)c1ccccc1C,TN,0.9177942096067768
OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,TN,0.9376608399093813
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,FP,0.9644799910517098
COP(=O)(NC(=O)C)SC,TN,1.0
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],TP,0.9397632755121238
O=NN1CCC(=O)CC1,TP,0.8550583937417867
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,TP,0.9963272755476228
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.9476087083611013
CCNc1ccccc1,TN,0.9002357923296092
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,TN,1.0000000000000002
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.7588094971516888
C1CCCCNC1,TN,0.9031231878890149
Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,TN,0.9181269525367047
Fc1ccc(c2c1nccc2)F,TP,0.9087650878052662
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,TN,0.7305024850060047
BrC[C@H]1CO1,TP,0.936961876893024
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,TN,1.0000000000000002
COc1c2ccccc2[n+](c2c1cco2)[O-],FP,0.880866860964048
NC(=O)c1cccnc1,TN,0.9303518826151385
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.7658618250401553
CCCCC=C,TN,0.9226867964740534
O=C(c1ccc(cc1)Cl)NCOC(=O)C,NA,0.0
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,TN,0.8504364857157886
[O-][N+](=O)c1cccc(c1N)N,FN,0.9503618708912834
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,TP,0.8890341687309825
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],TP,0.9180998858661358
CC(c1ccc(c(c1)O)C)C,TN,0.8105356966162397
OS(=O)(=O)c1cccc2c1nccc2,TN,0.9106686949802651
OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,FP,0.8536844798339758
Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],TN,1.0
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,TN,0.737737810472877
CNC(=O)ON(C(=O)NC)C(=O)C,TP,0.9342518509271088
Clc1cccc(c1)Cl,TN,0.8722408162290143
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,0.9612623742747238
Cc1cccc(c1)O,TN,0.935529265707599
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP,0.8866320039142688
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,TN,1.0
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,TN,0.9316923769310609
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,TN,0.9690239416229495
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,FP,0.9999999999999998
Cc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9853914880528105
OC(=O)C(CC(=O)c1cccc(c1N)O)N,TN,1.0
O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,TP,0.9567949058971275
OC(=O)/C=C/C(=O)O,TN,1.0
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,TN,0.9665237972299381
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,TP,0.9895563518361727
COc1c2oc(=O)ccc2cc2c1occ2,FN,0.866410477126127
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,TP,0.9410240846542322
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN,0.9343074700582791
ONc1ncnc2c1nc[nH]2,TP,0.9726128966254551
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,TP,0.9843393051185539
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,FP,0.9140820802124926
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP,0.9073511223152199
O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,TN,1.0
c1ccc(cc1)N(c1ccccc1)c1ccccc1,TN,0.9056501403736024
c1ccc(cc1)c1ccc(cc1)c1ccccc1,FP,0.9606923335077472
CCCCOC(=O)c1ccccc1N,TN,0.8583209565068912
CCC/C=C/C=O,TP,0.9540109225464399
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,FP,0.9476196896947677
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,TP,1.0
O=CC=CNCCCCC(C(=O)O)N,FN,0.8118278959977305
CCCCCCCCn1sccc1=O,TN,0.8112672738090915
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,NA,0.0
COc1cc(C=C)ccc1O,TN,0.7801656675342531
N[C@H](C(=O)O)CSCc1ccccc1,TN,0.7659616348854412
OCC(C(CO)O)O,TN,0.9999999999999998
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,TN,0.8921172195498014
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,FN,0.9765802520331034
On1nnc2c1cccc2.O,TN,1.0000000000000002
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8878542600268595
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,TN,0.8416241096022852
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP,1.0
CN(C)C,TN,0.9316214371009929
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP,1.0
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,TN,0.9999999999999998
CCSCCSP(=S)(OC)OC,TN,0.8751455409831158
OC(=O)COc1ccc(cc1Cl)Cl,TN,1.0
OC(=O)CS.[Na+],TN,1.0
COCCCN,TN,0.9277531192665882
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,TP,0.9217190813031414
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN,0.7934788037925592
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.9308169118306947
Nc1ccc(c(c1)Cl)Cl,TN,0.9489821035570489
Nc1cc2nc3ccccc3nc2cc1N,TP,0.9127347629299761
Cn1cnc2c1c(=O)n(C)c(=O)n2C,TN,0.8978483502612695
CC(=O)c1ccncc1,TN,0.8490232445051391
[O-][N+](=O)c1cccc2c1c1ccccc1o2,TP,0.9584444928841024
CC(Cl)(Cl)C,TN,0.9125033700303147
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,TP,0.9799848242511959
ON1C(=O)CCC1=O,TN,0.796561283839535
CCCCCCCC(=O)Cl,FN,0.8829364732043378
N#CCC[C@H](C#N)C,FN,0.8232027831605624
[O-][N+](=O)c1cc2c(N)snc2cc1,TP,0.8237685160270847
NCCNCC,TN,0.9521679095594824
O=C1NC(=O)N[C@@]1(C)c1ccccc1,NA,0.0
O=CCC(c1ccc(cc1)C(C)(C)C)C,TN,0.7322422929500191
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],TP,0.9729378395506403
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,FP,0.8469102547623966
Cc1cccc2-c3c(C(c12)C)cccc3,TP,1.0
[N-]=[N+]=NCC(C(=O)O)(N)C,TP,0.9076039473274073
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.940209736492184
FC(C(F)(F)F)(Cl)F,TN,0.9718465759349763
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,TP,0.9832481313199579
COC1=CC=CC=CC1,FN,0.8148883835358632
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9594057342149905
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,TP,0.9719018481485694
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,TN,0.9312574421334985
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,NA,0.925093959260404
COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,TN,0.9971681522038013
CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,TN,0.9746494572636655
OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.9747538638206361
CC1CCN(CC1)N=O,TP,0.9167887533954762
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],TN,0.9999999999999999
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,TP,0.9530930778170927
Cc1cccc(c1)N.Cl,TN,1.0
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,TN,0.9999999999999999
O=CNc1ccccc1,FP,0.8379121560680692
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,TN,0.9077767678895365
OC(=O)C[N+](C)(C)C,TN,0.9258167787439976
C[C@H]1CS1,TN,1.0000000000000002
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,NA,1.0000000000000002
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.926261998692518
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,NA,0.0
C=CCOC(=O)COCCC(C)C,TN,0.8427334885603731
CC([N+](=O)[O-])C,TP,0.925380783808229
[O-][N+](=O)c1ccc(c(c1)Cl)N,TP,0.9521920564114297
CCOc1ccc(cc1)NC(=O)N,FP,0.7817225754249815
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,NA,0.7862095635167513
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,TP,0.8938987193775882
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,TN,0.995657405569922
COc1ccc2c(c1)nc1c(c2OC)cco1,TP,0.8570097117913353
[O-][N+](=O)c1c2ccccc2cc2c1cccc2,TP,0.8493514907323767
O=CN(c1ccc(c(c1)Cl)Cl)O,TN,0.7970651526929542
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.9442039829291067
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,FP,0.9813384774487695
O=C(C(=C)C)OCCOC(=O)C(=C)C,TN,0.8645614895376531
CCc1cccc(c1N)CC,TP,0.832192630303942
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP,0.9791171937015236
CCOCCOCC,FN,0.9175504821035733
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],NA,0.70007291268775
O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,TN,1.0
N#Cc1ccc2c(c1)n(C)c(n2)N,TP,0.9052471228253651
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.9507053805558809
O=NN(Cc1cccc(c1)C#N)C,TP,0.8889810275735713
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,FP,1.0
O=C(C(Br)C)NC(C)(C)C,TN,0.8108488565721783
CN(C(=O)NC)N=O,TP,0.8503572989432501
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,TN,0.8849654856094823
Clc1ccc2c(c1)c1ccccc1o2,FN,0.8714327318257133
O=C(c1ccccc1)/C=C/c1ccccc1,TN,0.8828231943680357
CCNC(=S)NCC,TN,0.7946890050817614
CCOC(=O)CNC(=O)CBr,FP,0.9052739806678457
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,TN,0.9953534752223433
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,TN,0.9237665241542462
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,TN,0.9107656483587293
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,TP,0.940514566206246
O=NN(Cc1ccccc1)C,TP,0.8920373954720824
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,FP,0.8455409864463733
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,TP,1.0
O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,TN,1.0000000000000002
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,TP,0.9055585113265829
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,TP,0.9956922931607083
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,TP,0.8636240542650025
C=COC(=O)C=C,TN,0.9547983763289968
CC(=O)N,TN,0.9557006639920014
Cc1cccc2c1ccc1c2cccc1,TP,0.9746027888229383
Cc1cc(N)c(cc1N)C,TP,0.938591530510918
Clc1ccc(c(c1)C(=O)O)Cl,TN,0.9366514438871872
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,TN,0.9186128394832715
OC(=O)c1cc2ccccc2cc1O,TN,0.732576673987315
OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,NA,0.8211596129135612
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,TP,0.8417063127778524
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,1.0000000000000002
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,NA,0.0
O=Cc1ccc(cc1)[N+](=O)[O-],TP,0.90318092276161
Oc1cccc(c1)[N+](=O)[O-],TP,0.9240931585740442
Nc1ccc(cc1)Cl.Cl,TP,1.0000000000000002
Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,NA,0.0
CN(CCC=C1c2ccccc2CCc2c1cccc2)C,TN,0.9372667525379017
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,TN,1.0
CCCCOC(=O)C,TN,0.90610253998915
O=CC(=C(C)C)Cl,FN,0.901153139169388
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,TP,0.9876718218404016
Cc1ccc(cc1)O,TN,0.8903278492524901
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,TP,0.9472193344663639
CC[C@@H](NCCN[C@@H](CO)CC)CO,TN,1.0
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,TN,0.7759627087901894
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,FP,0.7638930020580404
Oc1ccc(cc1O)C(C)(C)C,TN,0.7352891285929676
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,TN,0.9555573462915091
COc1cc2cccnc2c(c1)[N+](=O)[O-],NA,0.7114172968217388
O=NN(c1ccncc1)C,TN,0.8865451775390036
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,TP,1.0
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,TN,0.9392229180185808
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,TP,1.0
COc1cc(N)ccc1N,TP,0.9306293833687335
Nc1ccc2c(c1)cccc2,TP,0.9149548473402733
Oc1cc(=O)[nH]c(n1)N,TN,0.7964768826381322
CCN(c1ccc(cc1)[N+]#N)CC,TP,0.9329813943804438
CCOc1nc(NC)nc(n1)N,TN,0.893042569993261
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,NA,0.7696246678222645
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,TP,0.9435884889334206
ClCCBr,TP,0.9498128649336928
[O-][N+](=O)c1cccc2c1nccc2,TP,0.9716872535557854
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP,1.0
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,TP,0.8186091679462456
Cc1cccc2c1cccn2,TP,0.9926258717952503
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,TN,0.7566276833072408
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,TP,0.9244590988069923
CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,TN,0.9785165286950209
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,TN,0.7679146723784975
Nc1ccc(c(c1)Cl)C,TP,1.0
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],FN,0.937460232777779
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,TN,0.9382599700036754
O=CN(c1cccc(c1)Cl)O,TN,0.8846790525478903
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,TN,0.9999999999999999
NCCc1c[nH]cn1,TN,0.8077459171389322
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,TN,0.9999999999999999
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.9474183589309407
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,TP,0.9998300266314154
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,TN,1.0
ClCC(=O)c1ccccc1,TN,0.8819282663687316
[O-][N+](=O)c1cccc2c1csn2,TP,0.9691326416145382
CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,TN,1.0000000000000002
ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],NA,0.0
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,TN,0.9523295332736135
NC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.9173243191447533
O=C1CCCN1c1ncc(s1)[N+](=O)[O-],TP,0.9044920923090993
[O-][N+](=O)c1ccc(o1)c1cscn1,TP,0.7543100212693921
Nc1ccc2c(n1)n1cccc(c1n2)C,TP,0.9059089883305187
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP,0.9997008641354667
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,TP,0.8070556383873659
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,FN,0.9868480323583423
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9183190917927425
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,TP,0.8574971324929732
ONc1cc(C)ccc1C,TP,0.9383374288786498
OC(=O)c1ccc(cc1)C(=O)O,TN,0.8868410653862465
c1ccc2c(c1)ccc1c2c2CCCc2cc1,TP,0.9191096778275889
CC(=O)c1ccc(c(c1Cl)Cl)Cl,FN,0.8122047554132997
COCCOCCO,TN,0.9379948610590517
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,TN,1.0
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,TP,0.996249115906001
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,FN,1.0
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,FN,0.9649783972013875
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,TP,0.9956922931607083
Oc1ccc(cc1)Cc1ccccc1O,TN,0.7307376556496711
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,TN,1.0
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,TN,0.9531999620389189
CCCCCC[C@@H]1OC1,FP,1.0
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,TP,0.9588300815097166
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,TP,1.0000000000000002
[O-][N+](=O)c1cccc(c1)C(F)(F)F,TN,0.9526074039102036
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP,0.8681024269274911
CCC(=O)Nc1snc2c1cccc2,TN,0.9083047544235954
Oc1cnnc(n1)O,FN,0.9487858852912039
OC[C@H]1CCCO1,TN,0.9999999999999999
CCOC(=O)C,FP,0.9229674717107144
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,TN,0.8768992699620409
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,TP,1.0
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP,0.7466203881964171
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,FP,0.9216395604236941
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,TP,0.9999999999999998
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,FP,0.8771200148214651
CCCCCCCCCCCCOC[C@@H]1OC1,TN,0.9754328690526988
OCCc1ccccc1,TN,0.9075617687830061
CC(CON=O)C,TP,0.9224285198666498
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,TP,0.8937861390781162
COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,TN,1.0000000000000002
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,TN,0.861701833924763
Nc1ccc(c(c1)N)N=Nc1ccccc1,TP,0.9184057708132985
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,TP,1.0000000000000002
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,TN,1.0
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9164307488591931
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,NA,0.0
ClCCN(C(=O)NCC(=O)N)N=O,TP,0.8804387524624894
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,TN,0.9279261646862514
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,TN,0.9889040474253513
CCCOO,FN,0.9328013180561413
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,TN,1.0
O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,FN,0.8891689541841273
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,NA,0.0
N#Cc1ccc(cc1)C,TN,0.8936748182986839
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9550560731219653
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,TN,0.925213195583299
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,TN,0.9468856697441286
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,TN,0.7550055793862979
OCCOCCOCCO,FN,0.9473047283237024
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP,0.964176853630167
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,TN,0.8033378445717008
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,TP,0.9877463832234733
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,TP,0.7698447749707038
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,FP,0.8439818760839686
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],TP,0.9316585096606216
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,TP,0.919425000645935
N#N=Nc1nc2c(n1C)c1ccccc1cc2,TP,0.957163698519336
OC(=O)c1ccccc1.[Na+],TN,1.0
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.9859361614989832
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,FN,0.8727141837906243
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN,0.948779599516896
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.7642204875239564
Sc1ccc(cc1)[N+](=O)[O-],TP,0.8147870442346925
Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.9154374080460702
ClCCN(C(=O)NC1CCC(CC1)C)N=O,TP,1.0000000000000002
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,TP,0.9207282614612623
CCOC(=O)c1ccccc1N,TN,0.8305440263187092
CC(S)C,FP,0.9603036785420791
OC(=O)c1cccc2c1snn2,FN,0.8933660795798009
Clc1cccc2c1cc1ccccc1c2,FP,0.9107426052125068
CN(/N=N/c1ccc(cc1)Br)C,TP,1.0
CC(=C)[C@@H]1CC=C(C(=O)C1)C,TN,0.9095146948446015
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,NA,0.0
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,TN,0.9330023799694902
OCc1ccc(cc1)OC,TN,0.8520565061615264
[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,NA,0.8255236639910922
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,TP,0.9820671307281443
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,FP,0.8700240876576663
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,0.9803852130877921
CCCCCCCCCCCCCCCCCCO,TN,0.9716279644477573
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,FN,0.9918245115915765
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,FP,0.8700387860456643
N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,TN,0.8040118468150821
CCCCCO,TN,0.9584204876469915
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,FP,0.8898952868751611
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9409161463322816
O=C(Nc1ccccc1)CC(=O)C,TN,0.9252817382642516
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,0.9992555899951895
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,FP,0.9235673065970421
CCC(=O)C=C,FN,0.9058754357908846
Fc1c(F)c(F)c(c(c1F)Cl)F,NA,0.8580055034392777
C=Cc1ccc(cc1)N,FN,0.8755803852426245
ClCSP(=S)(OCC(C)C)OCC(C)C,TN,0.7672103165644173
CC/C=C/CC/C=C/C=O,TN,0.9532430921316857
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,TN,0.7977702249179701
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN,0.960692639260881
OC(=O)c1ccccc1N,TN,0.9758376081568904
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,TN,0.9234643260075542
NC(=N)S(=O)O,TN,0.8889274873671179
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9866399501540075
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,FP,0.9421497001445057
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.9609225497038395
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,NA,0.7770356246954787
Oc1cc(Cl)cc(c1)Cl,TN,0.9355956510039856
O=c1ccc(c[nH]1)C(F)(F)F,FN,0.9605858517349162
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,TP,1.0
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,TP,0.9488700217531706
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,1.0000000000000002
CN(Cc1ccccc1)C,TN,0.9037318973412075
O=NN(CCN(C)C)C,TP,0.8436840853978084
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,TP,0.9382698091686974
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,TP,0.9999999999999999
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],NA,0.0
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,0.9318469239980968
NC(=S)N,TN,0.8900984821788119
N#Cc1ccc2c(c1)nc(n2C)N,NA,0.8815352163332515
Fc1ccc2c(c1)nccc2,FN,0.971142094360569
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,1.0
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,NA,0.8420324868204155
COC(=O)c1ccc(cc1)O,FP,0.7587959038273371
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,TN,0.862678969438021
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,TN,0.7830062272307727
CCP(=O)(OCC)OCC,TN,0.8982876834998005
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,FP,0.9176968764752558
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9488460725002648
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,TP,0.9436926897158008
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,NA,0.7072281450314303
OC1CC(C)(C)N(C(C1)(C)C)O,FN,0.9588905363043099
c1cnc2c(c1)c1CCC3C(c1cc2)O3,FP,0.9811521977620936
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.9992799123450936
NC(=S(=O)=O)N,FN,0.7892154061835294
Oc1ccc2c(c1)cccc2S(=O)(=O)O,TN,0.7632984095053317
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,TN,0.7693778075130514
[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,TN,1.0
ClC(c1ccccc1)C(=O)NCc1ccccc1,FN,0.9999999999999999
CCCC[C@H](COCCC#N)CC,TN,0.8939450228982669
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,FN,0.8561386924600024
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,TN,0.9031866670758698
Cn1cccc1,TN,0.9053272470840971
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,TN,1.0
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,TP,0.9206640951227015
Cc1ccc2c(c1C)c1ccccc1cc2,FP,0.9640359821006828
BrCc1c2ccccc2c(c2c1cccc2)C,TP,0.9578695100923241
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9620136210116291
CN1COCN(C1=N)Cc1cnc(s1)Cl,NA,0.8341734077717193
OCc1ccc(cc1[N+](=O)[O-])N,TP,0.7928177668003493
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.9210438711160165
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.8393076780789236
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.957937794728664
C[Si](O)(C)C,TN,0.8053987347007378
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,FP,0.860513787305321
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,FN,0.7310284917276876
O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,TP,0.9070344392350814
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,TP,0.8489389217092853
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,FN,0.9881183346361657
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,TP,0.9999999999999999
Cc1ccc(cc1)CC1OC1,TP,1.0
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9533167863682832
Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],NA,0.787295992586828
O=NN1CC(=O)NC1=O,FN,0.8037923377276842
[O-][N+](=O)c1ccc2c(c1)cccc2,TP,0.9342552354568021
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,NA,0.7453943531533127
Nc1ccccc1,TN,0.9999999999999999
O=Cc1ccc(o1)[N+](=O)[O-],TP,0.8102963708219454
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,NA,0.0
CC(=O)Nc1snc2c1cccc2,FN,0.8345751553723209
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,TP,0.8838129626685782
COc1ccc2c(c1)[nH]c1c2ccnc1C,TP,0.811971332148075
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,TP,0.8976302802569658
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,TN,0.9507433617544118
CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN,1.0
ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,TN,0.9766092636470428
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,TN,0.8892714132323508
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.9723517234669349
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,TP,0.9598673512173496
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],TP,0.9990339104141135
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,TP,0.9086358146754255
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,NA,0.8526087649648836
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,NA,0.7125616722790497
CCCCCCCC/C=C\CCCCCCCC(=O)OC,TN,0.9662746732887337
[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],TP,0.9598306275633092
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,TP,0.900172774630602
O=c1[nH][nH]c(=O)c2c1cccc2,TN,0.8736868280167774
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,FP,0.8140613971122314
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,TP,0.9991676651741075
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,TN,0.9572250016690488
O=Nc1ccc(cc1)N(C)C,TP,0.8581033875885309
CCN1CCNC(=O)C1=O,FP,0.7519941664245529
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,TP,0.8797645784379013
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,TN,0.9554458162443253
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,TP,0.9083044664454937
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,TN,0.9430649606412457
Oc1ncnc2c1cccc2,FP,0.9511048634030941
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],TP,0.993229671502221
O=C=Nc1cccc(c1C)N=C=O,TP,0.8479858814445409
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP,0.9999999999999998
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],NA,1.0
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9093397634170035
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,TP,0.8996252326685231
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,FP,0.986041881585526
CC(=C)C(=O)OC[C@H]1CO1,FN,0.8841319640572458
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,TN,0.8501460247365628
CC[C@H]([N+](=O)[O-])[C@H](O)C,TN,0.9159718911613155
Nc1nc(N)nc(n1)Cl,TN,0.8821531074068151
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,TP,1.0000000000000002
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,FP,0.9729383556366376
CN(CCCN1c2ccccc2CCc2c1cccc2)C,TN,0.916811451255945
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP,0.9177382387722677
COc1cc(ccc1OC)Cc1cnc(nc1N)N,NA,0.9254656329110595
O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.8375231956082262
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,TN,0.8952336887006574
[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],TP,0.8981369431202958
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,FP,0.8054649776077266
OCC[N+](C)(C)C,TN,0.9202780624405165
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,TN,0.9955525551660731
Nc1cccc2c1cc1ccccc1c2,TP,0.9746531691582074
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0
CCCn1c(OCCC)nc2c(c1=O)cccc2,NA,0.0
Cc1n[nH]c(=O)[nH]c1=O,TN,0.868134846510466
Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],TN,0.9999999999999999
O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,FP,0.9817188515739398
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,TP,0.9461959546377432
Nc1ccc(cc1)/N=N/c1ccccc1,TP,1.0000000000000002
CCC#N,TN,0.922702238928133
O=C(Nc1ccccc1C)CC(=O)C,TN,0.9636767024708153
ONc1cnc2c(c1C)nc1n2cccc1C,TP,0.9132981653005996
O=C1CCCCCCCCCCCCCCO1,TN,0.8764121107201358
COc1ccc(ccc1=O)[N+](=O)[O-],TP,0.7896442269609989
[O-][N+](=O)c1ccc2c(c1C)cccc2,TP,0.9596428901254198
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP,0.964176853630167
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,TN,0.8107755215590815
BrCc1ccccc1[N+](=O)[O-],TN,0.9428711838087401
O=C/C=C/c1ccccc1Cl,TP,0.8848051012778004
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,TP,0.9773265115560404
O=Cc1cccc(c1)[N+](=O)[O-],TP,0.9432328308122452
CCN(C(=O)N(C)C)N=O,TP,0.8940020674988781
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],TP,0.9728080375742528
Oc1ccccc1c1ccccc1O,FP,0.8338369370101071
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,TP,1.0
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],TP,0.8989706302573434
Cc1c[nH]c(=S)[nH]c1=O,TN,0.7909143617283075
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,TN,0.968253655023687
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP,0.918146109376185
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,NA,0.0
C[n+]1c2ccccc2cc2c1cccc2N.Cl,TP,1.0
CCCOS(=O)(=O)C,TP,0.9440331202948167
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,FN,0.7500172264293913
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,TP,0.9857833012787682
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,TN,0.835253208644278
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,NA,0.8745564372262737
ONc1cccc(c1)c1ccccc1,FP,0.9418445139270756
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,NA,0.7517286655872708
Nc1[nH]c(=O)c2c(n1)[nH]nn2,FP,0.7777035761147517
O=Nc1c(CC)cccc1CC,NA,0.0
C=CCOC(=O)CC(C)C,TN,0.8351402444941649
NC(C(=O)O)CSC(C(F)F)(F)F,TN,0.9253598452726467
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,NA,0.0
ONc1nc(N)nc2c1[nH]cn2,FN,0.9893447601682155
CC1CCCC2(C1(O)CCCC2)C,TN,1.0
Clc1ccccc1C(F)(F)F,TN,0.945109021104596
Clc1ccc2c(c1)cc1c(c2)cccc1,TP,0.869342730033101
CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,TN,0.9199302120423479
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,FP,0.9999999999999998
OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,FP,0.7871107405118208
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,TN,0.9470775963412944
ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,TP,0.7547137071290153
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,TP,0.9563939159078948
BrCC(Br)(Br)Br,FN,0.8099565231309294
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP,0.9208307218885462
C/C=C/c1ccc(c(c1)OC)O,TN,0.9999999999999998
[O-][N+](=O)c1ccccc1Br,TP,0.9368911254524153
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,TP,0.8409200918312622
Nc1cccc2c1nc1c(N)cccc1n2,FP,0.8878274156878515
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,TN,1.0
COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9693394652639609
NN(C(=O)C)C(=O)C,TN,0.8274955254157308
[O-][N+](=O)c1ccc(cc1)c1ccccc1,TP,0.8841517891225589
Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,TP,0.8296339091819294
ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.972414595003733
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.8414516693271257
O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,TN,0.863266775328722
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],TP,1.0000000000000002
CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,TP,0.9185867955627832
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,TP,0.9596782255997943
OCCCCN(N=O)CC,TP,0.9645190921712343
CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP,1.0
CCCOc1ccc(cc1N)N,TP,0.8839163462314825
CNC(=O)Nc1cccc(c1)C(F)(F)F,TN,0.88774188488797
CCOC(=O)C(Br)C,TP,1.0
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],TN,0.9589086728045223
COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,NA,0.822639157051288
C=CC(=C)Cl,TN,0.8991557886692253
ClCC1=C(Cl)C(=O)OC1,TP,0.95124517914086
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],TP,0.8507871056613807
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,TP,1.0000000000000002
CC(=C)C(=O)OC[C@@H](CBr)Br,NA,0.9144670376980459
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,NA,0.0
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.9165128438940627
ClCCNCCCl,FN,0.9588170348786452
C[C@@]1(CO1)[C@H]1CO1,TP,1.0000000000000002
N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,TP,0.8942349704811563
c1cc(cc(c1)c1ccccc1)c1ccccc1,TN,0.9365716184736468
[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,TP,0.8617453669925442
Cc1nsc(c1)N.Cl,FN,0.9999999999999998
CNC(=O)Oc1cc2ccccc2c2c1cccc2,TP,0.8267164722294933
CC(=C)c1ccccc1,TN,0.934487225516235
COc1ccc(cc1)CNC(=O)C(Br)C,TP,0.9999999999999998
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN,0.9656346262853687
CCOC(=O)C(C(=O)C)Cl,TN,1.0000000000000002
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP,0.9999999999999999
[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,TP,0.8565407678990512
C=CN=Nc1ccccc1,TP,0.7733594977320516
[O-][N+](=O)c1cc2c(cc1)ncn2C,TP,0.8616619857682172
Oc1nc(O)nc(c1)C(=O)O,TN,0.8145968977987671
Oc1cccc2c1OC(C2O)(C)C,TN,0.8568632804083482
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.9486040294790312
Sc1ncnc2c1[nH]cn2,TP,1.0
OC(=O)C(F)(F)F,TN,0.8120028179212682
C[C@H](C(=O)NCC(=O)O)S,TN,0.8370356899776081
O=NN(CC(=O)C)CC(=O)C,TP,0.8565459639279859
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,FP,0.9997862606108311
C=CC(=O)NCCCN(C)C,TN,0.8920014322592901
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,TP,0.9420052977366256
O/N=C/C(=O)Nc1ccccc1,NA,0.0
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,NA,0.0
OOC1(C)c2ccccc2-c2c1cccc2,NA,0.7372038648480239
ClCc1ccc(cc1)CCl,TN,0.8022848057987352
O=C(Nc1ccc(cc1)O)CC(=O)C,TN,0.9309947674924349
COc1cc(ccc1N)c1ccc(c(c1)OC)N,TP,1.0000000000000002
N1[C@H]([C@H]1c1ccccc1)c1ccccc1,TP,0.9999999999999999
FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,TN,0.7606060958739097
CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,NA,0.0
N1CC1,TP,0.7859541343740937
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],TN,1.0
C/C(=N\O)/CC,FN,0.9999999999999998
C[Si](O[Si](C)(C)C)(C)C,TN,0.9786344839426293
CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,TP,0.9964974547438106
[O-][N+](=O)c1cccc2c1cccc2C,TP,0.9941721935990258
CNc1ccc2c(c1)c1cc(O)ccc1cc2,TP,0.7753184389752511
CCSCC[C@@H](C(=O)O)N,TN,0.9236918586055649
N#N=Nc1nc2c([nH]1)cccc2,TP,0.8803382823836476
CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,FP,0.9929186106269667
O=c1nc[nH]c2c1cccc2,TN,0.9074524273314246
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,TN,0.9146808312665029
COc1nsc2c1cc(cc2)[N+](=O)[O-],TP,0.9519309734037621
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,TN,0.9275903783472557
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP,1.0
Nc1ccc(c(c1)O)[N+](=O)[O-],TP,0.9569021449135388
Cc1cnc2c(n1)cccc2,FP,0.9371057169679625
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,FP,0.9114047566524648
CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,TN,0.7401763194324296
CCCCCC(=O)O,TN,0.9223074817152921
Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,TN,0.7307376434697817
CCC([N+](=O)[O-])CC,TN,0.8842486131060998
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,TP,0.9628751186821056
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,TN,0.9978197043217697
Cc1cc2cc3ccccc3cc2c2c1cccc2,TP,0.9972320989108879
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,FP,0.9294175027227157
CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,TN,0.968468059186558
ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,FN,0.7691102063881385
CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,TN,0.9430552849872502
[O-][N+](=O)c1ccc(c(c1)C)C,TP,0.9042007182534612
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP,1.0
COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,FN,0.9542984330588679
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,TN,1.0
N#CCCC#N,TN,0.9212598268713296
N#Cc1ccccc1[N+](=O)[O-],FP,0.9405636068823886
COCCl,FP,0.8811627522014178
C=CC(=O)OCCCCCOC(=O)C=C,TN,0.915617732411509
CC(=O)[C@H](O)C,TN,0.9461910881280724
CCCC(=O)O,TN,0.8957740573746332
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,TN,1.0000000000000002
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,FP,1.0000000000000002
ClCc1ccc(cc1)C(F)(F)F,NA,0.7052185148273501
[O-][N+](=O)c1cc(ccc1O)c1ccccc1,FP,0.9434238480588422
C=C1CC(=O)O1,TN,0.9169224412609887
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,NA,1.0000000000000002
[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,TN,1.0
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,NA,1.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],TP,0.9951109851925803
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,TP,1.0
C[C@H]([C@@H](CBr)Br)Cl,TP,1.0000000000000002
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,TN,0.9809475308530208
ClCCN(c1ccc(cc1)C)CCCl,NA,0.8082146428538262
CCCCCCCCCCCCCCCC[C@H]1CO1,TN,0.9922195191866732
CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.9596823410665329
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,TP,0.9160082388626981
O1CC1Cc1ccccc1,TP,1.0000000000000002
CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,TP,0.9999999999999999
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP,1.0
OC(=O)C1(N)CCCC1,TN,0.8341307665852572
C[n+]1c2ccccc2cc2c1cccc2,TP,1.0000000000000002
CC[S@@](=O)CCSP(=O)(OC)OC,TP,1.0
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],TP,0.9948494645411469
[O-][N+](=O)CCC,TN,0.9089354812495379
OC1OC(=O)C=C1CCl,TP,0.9252834212407929
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP,0.970939189529427
CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,FP,0.9868940560107126
Cc1ccc2c(c1)ccc1c2cccc1,TP,0.9693015402572994
OC(=O)CCCc1c[nH]c2c1cccc2,TN,0.859041032111272
OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,FN,1.0
Clc1cc(N)c(c(c1)C(=O)O)Cl,FN,0.951546978777257
NS(=O)(=O)c1ncn[nH]1,FP,0.7722040458096696
O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,TP,0.9628583654840879
O=C(c1ccccc1)OOC(=O)c1ccccc1,NA,0.8246700505600454
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,TP,0.9750881863328034
OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,TN,0.918574665098074
COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,TP,0.8616940685112756
COC(C)(C)C,TN,0.8774512877829588
O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],FP,0.937460232777779
OC(=O)CBr,FN,0.9465446825753171
OCCCNC(=O)C(C(CO)(C)C)O,NA,0.9375788159995938
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,TP,1.0
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.928787259493626
O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,TN,0.9999999999999999
Nc1ccc2c(c1)ccc1c2cccc1,TP,0.9698367009407461
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN,0.9179943508625594
OC(=O)c1ccccc1C(=O)O,TN,0.8526931312756284
O=CN(c1ccc(cc1)[N+](=O)[O-])O,TP,0.8545182263820382
ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,TP,0.8170327620188798
Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,TP,0.971707469889605
O=Cc1ccccc1Cl,TN,0.9495976851049436
O=C/C=C/c1ccccc1[N+](=O)[O-],TP,0.8317094475260056
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,TP,0.9743168363085374
COS(=O)(=O)C,TP,0.9042705612915295
CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,TN,0.8907204346903446
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.9325897570536079
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0000000000000002
Clc1cc(Cl)c(c(c1Cl)O)Cl,TN,0.8846431965000197
Nc1nc(N)c2c(n1)nc[nH]2,TN,0.9700847511974634
C=CCc1ccc(c(c1)OC)OC,TN,0.8302291954643785
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,TN,0.9620861476009491
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],TP,0.9632237623233462
Cc1ccc(c2c1n(C)c1c2cccc1)C,TP,0.9263757019872159
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,TN,0.924484210700614
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,TN,1.0000000000000002
CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN,0.9999999999999999
O1CCOCCOCCOCC1,TN,0.8797464701132206
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,TP,0.8115814058201595
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,TP,1.0
[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,FP,0.9999999999999999
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,0.9992605893588558
BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP,0.9861019200378582
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,TN,0.7507736190359314
N#N=NCC(Cn1cnc2c1ncnc2Cl)O,TP,0.895965483327028
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP,0.9999999999999998
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,TN,0.9999999999999999
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,TP,1.0000000000000002
O=Cc1cccnc1,TN,0.8643425051506387
OOC(C)(C)C,FN,0.903946710366213
O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,FP,0.9303515528959274
CCCCCCN(C(=O)N)N=O,TP,0.8502250372319969
NC(=O)[C@H]1CO1,TP,1.0000000000000002
ClCc1c2ccccc2c(c2c1cccc2)CCl,TP,0.9664333036272714
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8864182581758975
Oc1cccc2c1C(=O)c1c(C2)cccc1O,TN,0.9329527834738902
O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,NA,0.0
OCOC(C)(C)C,TN,0.8952027347050795
Cc1ccc2c(c1)nccc2,TP,0.925122830131288
CC(CC(O)C)C,TN,1.0
COc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,0.9255312767878419
COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],TN,0.9163670527606613
CCOc1ccc(cc1)N=O,TP,0.8919092938139728
Clc1c(Cl)cccc1Cl,TN,0.8722408162290143
O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,TN,1.0000000000000002
C=CCN(CC=C)CC=C,TN,0.8762212676082184
Clc1nncc2c1cccc2,TN,0.9382360278521982
ClCCNc1ccc(cc1)C,TP,0.8073206240167385
CCCN(C(=O)SCC)CCC,TN,0.8571431143397895
CCOc1cccc2c1nccc2,TN,0.8136292929136362
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,TP,0.9876992258057569
C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,TN,0.9999999999999999
Fc1ccc2-c3c(C(c2c1)C)cccc3,TP,0.7597730187329718
OC(=O)CCCOc1ccc(cc1C)Cl,NA,0.0
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,FP,0.8106378017977283
N1C(=O)/C(=N#N)/C=NC1=O,TP,0.9941514692988522
NNCCO,FN,0.9396520515840515
ClC/C=C/Cl,TP,1.0
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,NA,0.9999999999999999
CN(c1ccc(cc1)/C=C/c1ccccc1)C,FN,0.8330763784332649
CN(C(=S)N(C)C)C,TN,0.8729984739990447
O=C1c2ccccc2-c2c1cccc2,FP,0.924086246309334
O=NN1CCN(CC1)C,TP,0.9167887533954762
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,TP,1.0
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,TN,1.0
N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,FP,0.7432215317929525
n1ccncc1,TN,0.936419013271783
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,TN,0.9518823359953821
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],FP,0.9093142460430812
O=C(Nc1snc2c1cccc2)Nc1ccccc1,NA,0.0
ClCCNC(=O)N(CCCl)N=O,TP,0.8682735236545692
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,TN,0.9233800566656445
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,TP,0.884603358338451
NC(=O)c1cnccn1,TN,0.9303518826151385
N#N=Nc1nc2c(n1C)c1cccnc1cc2,TP,0.945806541497379
CN(c1ccc(cc1)N(C)C)C,FN,0.7917948303419402
CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,NA,0.0
CCCCCCOC(=O)C=C,TN,0.9695487335799672
O=c1n(CC2CO2)sc2c1cccc2,FP,0.7754432582325623
CC(N)(C)C,TN,0.9796174578991076
CC([N+](=O)[O-])(Cl)Cl,TP,0.9013396266871854
C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,TN,1.0
Nc1ccc2c(c1)cns2,TP,0.8454881203784428
CCCCOC[C@H]1CO1,FN,0.9392651570685285
CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,FN,0.9778085846798573
[O-][N+](=O)c1nccn1C[C@H](COC)O,NA,0.8255236639910922
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,TP,0.8035308133642377
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP,0.7466300156975523
ClC([C@H]1OC1)(Cl)Cl,TP,0.9005894161407867
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,TP,0.921250239184359
COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,FP,0.9166720005383489
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.9188302852941976
[O-][N+](=O)c1ccc2c(c1)CC=C2,TP,0.8496408197079084
CC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.8505688462959683
ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP,0.957373691132641
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,TP,0.8119501114955987
Clc1cccc(c1)[N+](=O)[O-],FP,0.9272812814725468
CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,TN,0.9203208427080873
CNC(=O)O/N=C/C(SC)(C)C,NA,0.9999999999999999
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,TN,0.9613633396641887
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,TP,0.964223295797149
Cc1cnc2c(n1)c1ncn(c1cc2)C,FP,0.8946430637462087
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,TN,1.0
O=C(c1ccccc1)Nc1snc2c1cccc2,NA,0.0
N#N=NCC1OC(O)C(C(C1O)O)O,FN,0.8924219806258341
O=Cc1c2ccccc2cc2c1cccc2,FP,0.914872583089365
ClCC(C(=C)Cl)Cl,TP,0.9187358921440896
C[C@@H]1O[C@@H](C)CN(C1)N=O,TP,1.0
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,TN,0.9755245726468669
CNC(=O)ON=C(SC)C,FP,0.8522545193531718
O=NN1CCC=CC1,TP,0.8991692128573299
CCCCOc1ccc(cc1)N=O,FN,0.9483778433008929
C/C=C/c1cccc(c1OC)OC,FN,0.8582292083417713
CCOc1cc(C=O)ccc1O,TN,0.7790244876271215
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,TP,1.0
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP,1.0
Nc1cc(cc(c1O)Cl)[N+](=O)[O-],TP,0.9999999999999999
O=C1CCC(=O)N1c1ccc(cc1)Cl,TN,0.8359786954908301
O=Nc1ccc(cc1)O,TP,0.9413196117568974
COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,TN,0.9130457380369235
CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,TP,0.8450447279591559
O=Nc1[nH]cnc1c1ccccc1,TP,0.8888669925515974
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,TP,0.9668827544027189
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],TP,0.9488761107568041
Clc1ccc2c(c1)c(N)sn2,TP,0.9158490132629049
N#Cc1ccccc1C,TN,0.9329407840551728
ClCCN(P(=O)(O)N)CCCl,NA,0.7174976457042677
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,TP,0.9199339146540814
CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,TN,0.752954267838165
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,TN,0.9999999999999999
CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,TN,0.9435287684635085
c1ccc2c(c1)c(ccc2)CC1CO1,TP,1.0000000000000002
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],TP,0.9241821958501362
[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,TP,0.7947003941189353
CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,NA,0.0
ClCc1c2ccccc2cc2c1cccc2,TP,0.9701477040101391
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,NA,0.0
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,TN,0.9918165861139281
CC(C1=CC(=O)C(=CC1=O)C)C,TN,0.8377727798306965
Clc1ccc(c(c1)C(=O)O)O,TN,0.8992030778601479
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,FP,0.9821659355108789
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,TN,0.9050600093999088
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,TN,1.0
CC(=O)NNc1ccccc1,TP,0.8291519911810674
NC(=O)N=NC(=O)N,FN,1.0
C[C@H]1CN1,FN,0.9673794951329239
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,TP,0.9563939159078948
OCc1ccc2-c1cc(ccc2C)C(=C)C,NA,0.870512070944636
COc1ccc(cc1)CC[C@@H]1OC1,TP,1.0
Nc1ccc2c3c1-c1ccccc1-c3ccc2,TP,0.9851421740763462
CC(=O)/C=C\c1ccccc1,FN,0.8346382925326669
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],TP,0.9125238699513744
O=NN1CCOCC1,TP,0.8844733931136364
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.8995529063566045
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,TP,0.8698543183205099
BrCc1cccc(c1)CBr,TN,0.8491967218715653
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,TN,0.9563196641603899
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,NA,0.7085528752163786
CN(C(=O)Cl)C,TP,0.9052322667922535
OCC(COP(=O)(O)O)O,TN,1.0000000000000002
[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,TP,0.8556145505986879
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN,0.9403440604349447
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN,0.9678728780010405
OC(=O)/C=C\C(=O)O.[Na+].[Na+],TN,1.0
CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,TN,0.9435287684635085
CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],NA,0.0
ClCc1ccc(cc1)C,TN,0.7775032672805581
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,TN,0.9409390822977283
O=Cc1ccccc1,TN,0.890176695100054
COc1cc(ccc1OC)C[C@H]1CO1,TP,1.0
C1CCc2c(C1)cccc2,TN,0.8820632374939784
Nn1c2ccncc2c2c1cccc2,TP,0.8740509639082316
CN([N+](=O)[O-])C,TP,0.9572752658855351
C=CCc1ccccc1OCC(CNC(C)C)O,TN,0.9999999999999998
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,TN,0.9482615396013869
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,TN,0.7553050061838943
C=COCC(F)(F)F,NA,0.7039285200099702
CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,TP,0.9620136210116291
Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],TP,0.8030363230897648
C/C=C/1\C[C@H]2C[C@@H]1C=C2,TN,0.943655518562665
CCn1c2ccc(cc2c2c1cccc2)N,TP,1.0000000000000002
CCCCN(CCO)N=O,TP,0.9155649867372018
Oc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.9876425584535143
OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,NA,0.0
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,TN,0.9197717683687551
CC([C@](C(=O)O)([C@H](O)C)O)C,TN,0.8150355665385463
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],TP,0.9451632190180644
N#Cc1cc(Br)c(c(c1)Br)O,NA,0.0
[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,TP,0.8636240542650025
S=C1SSC2=NCCN12,NA,0.7327818413226167
Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.8977526858298762
CC(=O)OCc1cccc(c1)[N+](=O)[O-],TN,0.8602752594845523
Nc1cnc2c(c1)nc1n2cccc1,TP,0.9425635745166037
OC(c1ccccc1)CN=N#N,TP,0.8567528210501725
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,TN,0.9157111791969595
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,TP,0.8934710808032285
OC(=O)CCN=N#N,TP,0.8796564945494573
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.893354147621354
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,TN,0.9999999999999999
CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,FN,0.8245110582361592
COC(=O)c1ccc(cc1)C=O,TN,0.8023527109963667
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN,0.960692639260881
[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,TP,0.910342341303924
Oc1ccccc1c1ccccc1,TP,0.8774932306722033
CN(CCCNc1c2ccccc2nc2c1cccc2)C,TP,0.874165079829338
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,TP,0.9471094666074397
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,TN,0.8250057440671875
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,TN,0.9999999999999999
Oc1cccc2c1ccc1c2ccc2c1cccc2,TP,0.9885326695513708
O=NN(CC(=O)C)COC(=O)C,TP,0.9459396042393032
O=NN1CCCCCC1,TP,0.9073841985161236
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,TP,0.9217092701560426
COc1ccccc1N.Cl,TP,1.0
OC(=O)CC(C(=O)O)O,TN,1.0
CNC(=O)ONC(=O)C,TP,0.8508016140364155
COC(=O)COc1ccc(cc1Cl)Cl,TN,0.7300208369795746
NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,TN,0.9831988464483207
Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,FP,0.8427729997802653
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP,0.749576730139755
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,NA,0.0
CCCCOS(=O)(=O)C,TP,0.9212882872276598
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,TN,0.806314985887616
CCCC(=O)c1cc(O)c(cc1O)O,FN,0.8138009104474192
Fc1ccnc2c1cccc2,TP,0.9971087302136004
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,TP,0.9008266563653886
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,TN,1.0
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],TP,0.9947023105970354
Clc1ccc(c(c1)Cl)C(=O)Cl,TP,0.9386217895471634
[O-][N+](=O)OOC(=O)C,FN,0.8005777767246366
OCCO,TN,0.931294435237908
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,TP,0.9439888396023348
COC(=O)C1OC1c1ccccc1,TP,0.865634154938431
OCC1CCCO1,TN,0.9999999999999999
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,TP,0.8394194672409682
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,TN,0.8830846472630518
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,TP,1.0000000000000002
CCCCN(CC)CC,TN,0.8748687931927447
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,TP,0.9550330407972599
N=c1nc[nH][nH]1,TN,0.850831144394717
Nc1ccc(c2c1cccc2)S(=O)(=O)O,TN,0.857890351227085
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,NA,0.8244486078660817
NC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.9357743790935703
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,TP,1.0000000000000002
Nc1ccc(c(c1)C(=O)O)O,TN,0.9244297554161802
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.9487469420187828
CCNc1nc(NC(C)C)nc(n1)Cl,TN,0.937579803005409
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,TP,0.9999999999999999
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.9321846741864825
OC(=O)Cc1ccc(cc1)Cl,FP,0.7660743298927832
C=C[C@@](CCC=C(C)C)(O)C,TN,0.8969809798016994
O1CC1COc1ccc(cc1)Cc1ccccc1,TP,0.9690278329270244
Oc1ccccc1,TN,0.9364681512816532
O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,TN,0.9229445236458299
CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,TN,0.9896979491062284
CCOP(=S)(SCCl)OCC,TN,0.7250316720259943
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,FN,0.9684542065251542
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],TP,0.856762080745305
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,TN,0.9986075801890109
Ic1cc2cccnc2c(c1)C(=O)O,NA,0.9118674598152066
O=Cc1ccc2-c1cocc2COC(=O)C,NA,0.0
Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,TP,0.9373785870908449
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,TP,0.9898866319269931
NCN,FN,0.9057566995887749
COc1cc(F)ccc1[N+](=O)[O-],TP,0.8981813953852461
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,TP,0.9763433656819849
NNc1ccc(cc1)[N+](=O)[O-],TP,0.9158797055709829
[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,TP,0.9341309128188364
Cc1ccc(cc1)C(C)(C)C,TN,0.8885326143165672
Oc1cccc2c1cccn2,FN,0.9946853699205299
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,TN,0.8497179107724342
Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,NA,0.7130776603269561
c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,TP,1.0000000000000002
Cc1cc(C)c(cc1C)C,TN,0.8498313068476377
CCCCC,TN,0.9518988804977052
[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,TP,0.9027304699172027
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN,0.9999999999999999
COc1cc(=O)[nH]c(=O)[nH]1,TN,0.7764607350160826
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,TN,1.0000000000000002
Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,FN,0.82800951665389
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,TP,0.9555284110114604
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,TN,0.8861931204282079
S=C(Nc1ccccc1)Nc1ccccc1,TN,0.8357671684593979
OCCN(CC)CC,TN,0.8900531730740376
CCc1ccccc1N,FP,0.9508023179158536
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,FP,0.9508234378748125
BrCCSC[C@@H](C(=O)OC)NC(=O)C,TP,1.0
C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,TP,0.8860655275854287
COc1ccc2c(c1)oc(=O)cc2CBr,NA,0.7907375331888666
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,TP,0.9483068961062178
Nc1nc2c(n1C)ccc1c2ccnc1,TP,0.9249570123155344
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,TN,0.8075831463398545
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,NA,0.0
NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,FN,0.9036310763522246
CCN/N=N/CC,FN,1.0000000000000002
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,TN,0.9598161785184832
CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,TN,0.7846556720088813
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,TP,0.9999999999999999
[O-][N+](=O)c1ccc(o1)CNCCO,NA,0.0
C1CCO1,FN,0.890020345020076
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,TN,0.9820087967394814
CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,TP,0.9999999999999998
NCC[C@H](N)C,TN,1.0
c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,TP,0.991817593611485
O=CC=C(Cl)Cl,TP,0.9401050049779376
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)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)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,TP,0.9963987088735675
[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP,0.9408441469184172
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,TN,0.9367592778658885
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN,1.0
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,NA,0.0
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,TP,0.9542438015271478
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,TP,0.9999999999999999
C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9179135290487835
NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.9294842623127115
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,TP,1.0000000000000002
NCCNC(=O)c1ccc(cn1)Cl,NA,0.0
C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,NA,0.0
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
O=c1[nH]cnc2c1cccc2,TN,0.9263778247441594
[O-][N+](=O)NC(=N)N(N=O)CCCCC,TP,0.9748278811823821
[O-][N+](=O)c1ccc2c(c1)n[nH]c2,TP,0.9796693463185056
Clc1c2ccccc2cc2c1cccc2,TP,0.9288327656462622
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,NA,0.9063285186913597
CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,FP,0.7784864990662879
Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,FP,0.79689022037369
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,NA,0.8052088948572097
CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,TN,0.9596511870072864
COC1=C(OC)C(=O)C(=CC1=O)C,NA,0.0
Cl[C@@H](C(F)(F)F)Br,TN,0.9225784242614444
CC(=O)NS(=O)(=O)c1ccc(cc1)N,TN,0.8425042850722329
O[C@@H]1OC(=O)C=C1CCl,TP,0.9252834212407929
Oc1ccc2c(c1)nc(n2C)N,FP,0.8755060852591761
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP,1.0
C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,FN,0.9433914398997347
NC(=O)NNC(=O)N,TN,0.9329873100672798
CCc1ccc(nc1)C(F)(F)F,NA,0.7754398002453686
CNC(=O)ON.Cl,TP,0.9999999999999999
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN,0.9999999999999999
CC(Br)C,TP,0.9560244441679453
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,TN,0.8011077854644417
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,TP,0.9384929557075199
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.9725403955218809
O=NN(Cc1ccccc1)Cc1ccccc1,TN,0.8947394819974754
CCCCCC(=O)N,TN,0.8796032683780272
COCC=O,TP,0.9143502277398816
COc1ccc(cc1)C[C@@H]1OC1,TP,1.0
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,TP,0.8622591058897097
CSCNc1ccccc1,FN,0.8602158245104033
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,TN,0.8608571468319298
O(Cc1cccc2c1cccc2)C[C@H]1CO1,TP,1.0000000000000002
NCCO,TN,0.9588735975970812
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,TP,0.9999999999999998
COC(=O)N,TN,0.905798166701627
CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,FN,0.8017887347975904
CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,FN,0.8181785906178558
CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,FP,0.8604582491488283
Brc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9628333222385703
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,TN,0.8978612966029565
CC(c1ccc(nc1)C(F)(F)F)O,TN,0.8601520085109806
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,TP,0.9702507898445554
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,TP,0.9315827377110859
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,FP,0.8221314751875851
CCCCN(CC[C@H](O)C)N=O,TP,0.932118070380119
NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,TN,0.86910024062919
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,NA,0.7283793933996549
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,TN,0.8354266278000372
Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,TP,0.9482568448944478
Fc1ccc2-c3c([C@H](c2c1)C)cccc3,TP,0.7597730187329718
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,TN,0.933133358124746
CC(=O)/C=C/c1ccccc1,FN,0.8346382925326669
O=C1C=C(O)c2c(C1=O)cccc2,FP,0.9078062988011791
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,TP,0.9723517234669349
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,TP,1.0
[O-][N+](=O)c1ccccc1C(=O)N,FN,0.9240502353421155
Nc1[nH]ccc2-c1c1ccccc1n2,TP,0.8424344949533644
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN,0.8806714261105313
[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],TP,0.9103563747511039
CCO[Si](OCC)(OCC)C,TN,0.836363799037199
CCNc1nc(O)nc(n1)NC(C)(C)C,TN,0.9381337300710166
NC(=O)CN1C[C@@H](CC1=O)O,TN,0.8050645886455241
NCCCN(CC)CC,TN,0.8994313417353593
ONc1nc2c(n1C)ccc1c2nc(C)cn1,TP,0.9079312373601366
Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,TP,0.7757500355057672
O=NOC(C)(C)C,FN,0.813702918811584
[O-][N+](=O)c1ccc(c(c1)N)N,TP,0.9509851901700717
CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,TN,0.9014751195915607
Cc1cccc(c1)c1nc2c(o1)cccc2,TN,0.8467223928536249
c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,TP,0.9934551638578051
CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP,0.9933886272130275
Oc1ccc(c2c1nccc2)S(=O)(=O)O,FN,0.8179521543233782
Oc1ccc(cc1)c1ccccc1,TP,0.8722058665782417
[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,TN,0.8123062090822571
CC(COC(=O)C=C)O,TN,0.9071757152423217
c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,TP,1.0000000000000002
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,NA,0.7334540652655706
N#CC(/N=N/C(C#N)(C)C)(C)C,TN,0.9999999999999999
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,1.0000000000000002
NCCCNCCCCN(N(N=O)O)CCCN,NA,0.0
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,TN,0.9592311293913589
OC(=O)CCCOc1ccc(cc1Cl)Cl,TN,0.7905586352955477
Cl/C=C(\C(Cl)Cl)/Cl,TP,1.0
O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,TP,0.9870628091242694
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP,0.9359480695986989
CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.7718660250201042
Clc1ccc(cc1)S(=O)C,TN,1.0
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN,1.0
C1CN2CCN1CC2,TN,0.8666768326406671
Brc1cccc(c1)c1ccccc1,TN,0.9029011342143828
CO/C(=C\C(=O)O)/C(=O)C(=C)C,NA,0.0
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0
Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,TP,0.9503846703200526
C=CN1CCCC1=O,TN,0.8030996694204823
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.957937794728664
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,TP,0.8737852954930758
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,FP,0.9879157554644309
CNc1nc2c(n1C)ccc1c2cccn1,TP,0.8266625353740681
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,FN,0.9614923049806846
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP,0.9404460836214839
CCCCC(=C)C=O,FN,0.9129687493091163
OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP,0.9722926740662177
O=Nc1cccc(c1)C,TN,0.9209554942938334
COC(=O)C1=C(CC)C(OC1=O)C,TP,0.9999999999999999
Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,TP,1.0
CC1=CC(=O)c2c(C1=O)cccc2O,TP,0.7953287574539888
Cn1sc(cc1=O)Cl.Cn1sccc1=O,TP,1.0000000000000002
Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.959445733735539
ClCC(Cl)Cl,TN,0.9557921496639654
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,TN,0.930474366334801
[O-][N+](=O)C(C(O)C)C,TN,0.9385749738385587
N[C@H](C(=O)NCC(=O)O)CS,TP,1.0
Nc1cccc2c1snc2Cl,FN,0.8879295163269825
O=CNc1ccc2-c3c(Cc2c1)cccc3,TP,0.8063351725041417
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,TP,0.9463952538054023
ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,TP,0.9812324863029236
Clc1ccc(c(c1)Cc1ccccc1)O,TN,0.7204403054074358
OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.8991160045685139
ClCc1ccc(cc1)[N+](=O)[O-],TP,0.8943707312046918
[O-][N+](=O)c1cccc(c1N)C,TP,0.9428115750252861
Oc1ccc2c(c1)cccc2,TN,0.9139653356156591
Cn1c(N)nc2c1cc1ccncc1n2,FN,0.9602933754202189
O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,TP,0.9603055733345581
Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,TN,0.8103449625766395
O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,TN,0.9810655207263216
N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],TP,0.7667273053211036
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,TN,1.0000000000000002
CN(C#N)C,TN,0.972330279920473
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP,0.9824759771179313
Fc1cc2cccnc2c2c1cccn2,TP,0.9661660899605894
CC/N=N/O.[K+],TP,1.0000000000000002
O=C=Nc1ccc(cc1)N=C=O,NA,0.7586747365603174
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.966090127938404
O=C(c1ccccc1)c1ccccc1,TN,0.8615047656297898
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,TN,1.0
Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,TP,0.9497045396154339
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,NA,0.7972243832490772
Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,TN,1.0000000000000002
Brc1ccc2c(c1)C=CC1C2CCCC1,NA,0.8081339236474308
CCN(c1ccc(c(c1)O)N=O)CC.Cl,FP,0.9999999999999998
Nc1cccc2c1cccc2,TP,0.920300849725953
ClCC(=O)Nc1snc2c1ccc(c2)Cl,TP,0.9462867436973694
c1ccc2c(c1)ccc1c2cccn1,TP,0.9714118490246625
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,TP,0.9733419648525814
Cc1ccc(cc1NCC)O,FN,0.9280165756707616
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP,1.0
OC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.9173243191447533
COC(=O)c1ccccc1NC,TN,0.8014981941164148
ONc1ccc(cc1C)C,TP,0.9060755209445842
CC(=O)Nc1cccc(c1C(=O)O)N,FN,0.7856496251721884
CC(=O)OCN=[N+](C)[O-],FP,0.8536619228550885
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,NA,1.0000000000000002
Cc1ccc(o1)C=O,TN,0.8114619298652819
NNc1nncc2c1cncc2,TP,0.9859430961515089
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,FP,0.9733482777289998
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,TP,0.8615838271987947
OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,TN,0.9999999999999998
BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,NA,0.7820393097292886
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,TN,0.9717205166170138
Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,TN,1.0
NC(C(=O)O)CCS/C(=C/Cl)/Cl,TP,0.9293819570477139
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP,1.0000000000000002
COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,NA,0.0
OC1C2OC2c2c(C1O)ccc1c2nccc1,FN,0.9999999999999998
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.934227818512851
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TN,0.9180006307795211
CC[C@H](N)C,TN,0.9651257952034642
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,TP,0.8793676824083834
OCC1=CCN2[C@H]1[C@H](O)CC2,NA,0.0
CC(N)C,TN,0.9770221915871204
CCC(C1NC(=O)C(=C1O)C(=O)C)C,NA,0.0
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN,1.0
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,TN,0.8013128316854663
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,NA,0.0
CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,TN,0.8180696456119818
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,TP,0.729276529438059
CC(=O)Nc1ccc(cc1)C,FN,0.8395511386147246
CCC(C)(C)C,TN,0.9232852784404376
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,TN,1.0
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,TN,0.9832252787212414
O=NN(C(C(=O)C)OC(=O)C)C,TP,0.8634329176962674
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.966492269227076
C(C[C@@H]1OC1)CC[C@@H]1OC1,TP,0.8978382559837436
OCc1c(CO)cnc(c1O)C,NA,1.0000000000000002
COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],NA,0.9999999999999999
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,TP,0.9804778177783454
COc1cc(N)c(cc1N)C,FP,0.9200818542389003
CCCCOCCOCCO,TN,0.9298030961473222
Clc1nncc2c1nccc2,FN,0.9665773732721479
O=C/C=C/C=O,FN,0.8451193308240367
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,TN,0.8136828058104271
[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],TP,0.9324813827289182
[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,TP,0.8026620811242468
COC(=O)CCCC(=O)OC,NA,0.0
O=C1NCC[n+]2c1cccc2,TN,0.7743340558741888
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.9166349160863898
C[C@H](C(=O)NCc1ccccc1)Br,TP,1.0000000000000002
Fc1ccc(c2c1ccc1c2cccn1)F,TP,0.9705074801588064
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.9358106517585942
COc1nsc2c1ccc(c2)N,NA,0.8003411020474575
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,TN,0.885465143865228
C[C@]1(OC1)c1ccccc1,FN,1.0000000000000002
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,TP,0.8934088165230724
NN(c1ccc(cc1)C)c1ccc(cc1)C,TP,0.8286118973248381
CC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.8412304985516028
COP(=O)(SC)SC,TN,0.8144205671369187
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,TN,0.7653522072850079
OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,FP,0.9008084972585038
Nc1ccc(cc1Cl)NOS(=O)(=O)O,NA,0.8567694108135583
Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,FP,0.9882756289406862
Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,TP,0.9127347629299761
OC(=O)C(Cl)(Cl)Cl.[Na+],TN,1.0
O=C1NCCN1c1nccs1,NA,0.0
Nc1cnn(c(=O)c1Cl)c1ccccc1,NA,0.718628481856337
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],FP,0.9075231026474555
CC(C[C@@H]1NC(=O)CNC1=O)C,NA,1.0000000000000002
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP,1.0
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,TN,0.9682006706772559
O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP,0.8987033033913481
Cc1cc(C)c(c(c1N)C)N,TP,0.8514918392856121
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,TN,0.9525106620222453
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN,0.9999999999999999
Nc1nc2c(n1C)ccc1c2cccn1,TP,0.9873709112123922
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],FP,0.9734156729219069
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,TP,1.0
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,NA,0.7894828235202034
Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9988411199205182
ClCCN([P@](=O)(O)N)CCCl,NA,0.7174976457042677
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,NA,0.0
COc1nsc2c1cc(OCC1CO1)cc2,TP,1.0
O=NN1CCCCC1,TP,0.9474211644914425
Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],NA,0.0
Nc1ccc(cc1)N.Cl.Cl,TP,0.9999999999999998
Clc1cc(N)c(c(c1)Cl)O,TN,0.9207852029691245
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,TN,0.7661238318420294
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,TP,0.9713669828938327
COc1ccc(cc1N)NOS(=O)(=O)O,TP,0.8556343848012211
O=C1CCCCC1=O,FN,0.9099599992251076
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,TP,0.9290414584030177
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.9411974906502834
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN,0.9692547820600131
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,TN,0.9831990889108778
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,FN,0.977097834272215
ON1C(C)(C)CC(C1(C)C)C(=O)N,TN,1.0
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,FP,0.965984825965647
CC(Cc1ccc(cc1)C(=O)C)C,NA,0.0
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,TN,0.9289346398857657
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,TN,0.848749079695096
Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,TP,0.9290146546835699
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,TN,0.9382544202103477
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,TN,0.8527149400035966
Fc1ccc2c(c1F)cccn2,TP,0.9725170369232509
OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,FP,0.9366577325382387
[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,FP,0.9251557040998192
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,TN,0.9249903196003383
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,NA,0.0
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,FP,0.9999999999999998
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,TN,0.9637548180940593
OC(=O)Cc1ccccc1Cl,TN,0.7313312903116499
FC(Oc1ccc(cc1)N)(F)F,TN,0.8155002772465467
c1ccc2c(c1)c(OCC1CO1)ccc2,TP,1.0
O=NN(C(=O)N)CCCC(=O)O,FN,0.844781191810758
Cc1cccc2c1nc1c(c2)ccc2c1cccc2,FP,0.9586930204347692
ONc1cccc(c1)C,TP,0.9442055010452286
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,TN,1.0
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],TP,0.8943837660314019
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,TP,1.0
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,TN,0.9635717653162023
OC(=O)Cc1ccccc1[N+](=O)[O-],TP,0.8699583285110162
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,FP,0.9000166746991682
ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,FN,0.9689618854770602
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,NA,0.7252673730937026
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,NA,0.9826305548441874
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,TP,0.9690278329270244
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8936882811617044
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,FP,0.9654299079107884
OC(=O)[C@H](Br)Cl,TP,0.9496193498849502
CCCCCCCCCCCCCCCCCCN,TN,0.9931612330363039
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,TP,0.9881602126636856
OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,FP,0.9561523257213512
O=C1C=CC(=NC(=O)C)C=C1,TN,1.0000000000000002
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,TN,0.8574390551748095
C=CCc1ccc(cc1)O,TN,0.8278817516790901
O=C1C=CC(=O)C(=C1)Cl,TN,0.8625839658182274
Clc1ccc(c(c1)[N+](=O)[O-])C,FP,0.8989807240171077
OC(=O)CCCC[C@H]1SSCC1,NA,0.7308471178658752
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN,0.9444789051983219
C[C@@H]1CN(N=O)[C@H](CN1N=O)C,TP,0.7253681737788774
Clc1ccc(cc1)[N+](=O)[O-],TP,0.9387077051902072
Cc1cccs1,TN,0.9215558249709569
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,TN,0.8777200870251888
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,NA,0.0
[O-][N+](=O)c1ccc2c(c1)[nH]nc2,TP,0.9264260828240789
O=C1C(O)CC(N1C)c1cccnc1,TN,0.8089543789674066
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,FN,0.9999999999999998
OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN,0.9451380521647982
Cc1cc(C)c2c(c1N)nsn2,TP,0.8647718673256625
Cc1cc2-c3ccccc3Cc2cc1C,FP,0.9178053989835947
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.8783437230272604
ClCCN(CCCl)C,TP,0.9397098140825042
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,NA,0.0
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.953087796822879
CNC(=O)NC,TN,0.8114536271542484
CC(=O)Nc1cccc2c1nccc2,FN,0.9432077965855675
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,NA,0.0
CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,TN,0.8858021080442096
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,FN,1.0
CCCCCN(N=O)CCCCC,FN,0.956289309455383
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,TP,0.908915056961076
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,TP,0.9251457207104437
CCCC/C=C/C=O,FN,0.9443679720953727
CCOCCOC(=O)/C=C/c1ccc(cc1)OC,NA,0.9999999999999998
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,TP,0.9617086572903188
Clc1cccc(c1)c1nc2c(o1)cccc2,TN,0.8996203153454866
CC(=O)n1ncc(c(c1=O)Cl)Cl,FP,0.797437135907869
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,TN,1.0
O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,TN,1.0
[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],TP,0.8301824294526566
CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.727047385696626
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,FP,1.0
Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,TP,0.9752681245533041
N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,TP,0.9442061564350316
N#CCc1cn(c2c1cccc2)N=O,TP,0.7242161136808838
Cc1cc(C)nc(n1)Nc1ccccc1,NA,0.7066973753387499
CCc1ccc(cc1)C,TN,0.9044630413617417
Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,0.9262601725276474
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP,0.9273775456395235
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,FN,0.9689618854770602
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,TP,0.9836561760367191
[O-][N+](=O)c1cccc2c1oc1c2cccc1,TP,0.9584444928841024
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,TN,0.9529752029995369
NCCN1CCNCC1,TN,0.9374847183675084
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,TN,0.9279261646862514
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],TN,0.9999999999999998
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,TP,0.9406834316076825
[O-][N+](=O)[C@@H](CC)Cl,TP,0.894690096469074
OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP,0.9791395107281377
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9963829852390085
OC(=O)C[C@@H](C(=O)O)C,TN,0.9310281550548021
CC/C=C/C=O,FN,0.9652417094413848
n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9629378214507133
CNCC(=O)O,TN,0.9461729490645092
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,TN,0.8433392072216579
COc1ccc2c(c1)sc(n2)N,TP,0.855004617032317
COc1cc(CNC(=O)C(Br)C)ccc1O,TP,1.0000000000000002
c1ccc[nH]1,TN,0.9668543537485489
C[C@@H]1CNC[C@H](O1)C,FN,0.8281568604976239
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,NA,0.7134275309496888
CC(Cc1nccs1)C,NA,0.7218530801838342
Cc1cc(ccc1N)c1ccccc1C,TP,0.8779729365166979
CC(c1ccc(cc1)C(C)(C)C)O,NA,0.7269808365531257
OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,FP,0.7611139779917838
CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,TN,0.9259342954815076
O=Nc1ccc(cc1)Sc1ccccc1,TP,0.8664020210075271
O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,NA,0.0
COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,TP,1.0000000000000002
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,TP,0.9951109851925803
COP(=O)(OC)OC,TP,0.946492417756518
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],TP,0.8959229656379442
Clc1cccc2c1cccc2,TP,0.911122584420311
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP,0.9793959644458365
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.9389275926852001
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,FN,0.9664581239714514
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,0.9687895612964531
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],FP,1.0
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN,0.949756959764494
CN(C#N)N=O,TP,0.9409401457351743
OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,FN,0.986394691128798
Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],TP,0.7690689717888074
Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN,0.8011830556646786
c1ccc(cc1)c1ccccc1,FP,0.8907826323320812
Clc1ccc(cc1)Cl,TN,0.9190004540973018
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,FN,0.9540407994181529
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8126520506769903
ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,TN,0.7553050061838943
CC(OP(=O)(F)C)C,FP,1.0
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,FP,1.0
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,FP,0.9176900797548451
CC([N+](=O)[O-])(C)C,FP,0.9421081071766506
ClCc1ccccc1CCl,TN,0.8596153785618955
CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],NA,0.7709691786572916
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,TP,0.9989746659795828
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,TP,0.9204851431389508
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,FN,0.8772718429124994
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,TP,0.9877463832234733
O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,TP,0.7181523204125215
[O-][N+](=O)c1ccc(c(c1)O)N,TP,0.9850218599669209
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,TN,0.9182250579767883
Nc1nc(N)c2c(n1)[nH]cn2,TN,0.9700847511974634
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,TP,1.0000000000000002
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP,0.9593370482005775
Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,FP,0.7913905719833645
ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,TP,0.9361070962221446
Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,FP,0.9401066192385069
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,TN,1.0000000000000002
Nc1cccc(c1)Cl,TN,0.9386795287226557
COCCO,FP,0.9639001209437142
OCCN(CCO)CCO,TN,0.9380659114842034
O=NN([C@@H](c1ccccc1)OC(=O)C)C,NA,0.776707762205165
CCCNc1snc2c1cccc2,TN,0.9352143930293949
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,TP,0.9860617033446463
CCCCN,TN,0.9636681969616272
NC1=N[C@@H](CS1)C(=O)O,TN,0.8206889149729146
Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,TP,0.9429068142321323
CCC(=O)C,TN,0.9374112410669446
Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,TN,0.7251765269110619
OC(=O)/C=C/c1ccc(c(c1)O)O,TN,0.866871771617699
Cc1ccc(cc1)Cl,FP,0.9262310072631075
Nc1ccc(cc1)Br,TN,0.9433498660368196
O=Cc1cccc(c1)c1ccccc1,FP,0.8663807440059875
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,FP,0.9775978354235273
CC(CCOS(=O)(=O)C)C,TP,0.9212882872276598
CNc1ccccc1,TN,0.9012425285333976
CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,NA,0.0
COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,TN,0.8766274204598223
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,TN,1.0
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,TP,0.979027384503908
Cc1ccc(cc1C)S(=O)(=O)O.[Na+],TN,0.9999999999999998
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,TP,0.9246921449890252
C1CCC2C(C1)c1ccccc1C=C2,TP,0.924396879083052
N#CC1(O)CCCCC1,TN,0.862720486820445
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,FP,0.8471190332300903
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,TP,0.9460995866422081
CN(/C=N/c1ccc(cc1C)Cl)C,FP,0.7488607590726253
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,TN,0.9999999999999999
Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,TN,0.928042796590144
Nc1cccc(c1)[N+](=O)[O-],TP,0.9240931585740442
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,TP,0.9747385585618015
O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],TP,0.8025344282511253
C=CCCCC[C@@H]1OC1,FN,0.912459350586345
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.974544123833749
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN,0.909682769427017
Cc1ccc2c(c1)nc(n2C)N,TP,0.853455960439813
Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],TN,0.9999999999999999
O1CCOCC1,TN,0.9485244156829964
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],TP,0.996214548876656
ClCC=C,TP,0.9559573574319323
Oc1cccc(c1C)O,FP,0.9149682758636984
CCCCOC(=O)COc1ccc(cc1Cl)Cl,TN,0.9358106517585942
FC(C(C(F)(F)F)F)F,TN,0.9478807892720588
CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,NA,0.0
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,TN,0.9955525551660731
CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,TN,0.9999999999999999
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,0.9638698344996282
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,NA,1.0000000000000002
CNP(=O)(N(C)C)N(C)C,FN,0.8190608202343082
CC(c1ccc(cc1)NC(=O)N)C,TN,0.7998619698833936
SCc1ccccc1,TN,0.8617708415394719
CCC(CC(CC(Cl)C)Cl)Cl,TN,0.75077890444521
CCCCCOC(=O)C(=C)C,TN,0.9715325369488753
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,FP,0.8368970348605623
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP,1.0000000000000002
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP,0.9593370482005775
C=CC(=O)OC[C@H]1CO1,FN,0.8841319640572458
CCN,TN,0.9689213322044825
Nc1ccc(c(c1)[N+](=O)[O-])N,TP,0.9540177932723314
[O-]P(=O)(OC)O,TN,0.9671931705526302
Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,TP,0.9629697305105961
COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,FP,1.0000000000000002
C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,FN,0.7312994744099783
ClCCOC(=O)C=C,FN,0.9214806270274775
COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,TN,0.9546426931056224
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,TP,0.8751119190047364
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP,1.0
O=NN(CCCC(=O)c1cccnc1)C,NA,0.8467556090032495
CCn1c2ccc(cc2c2c1cccc2)N.Cl,TP,1.0000000000000002
Nc1cccc2c1c(N)ccc2,TP,0.813179205168794
Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,FP,0.7527352484654076
O=Nc1ccc(cc1)c1ccccc1,TP,0.9463109679956687
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,TP,0.9613258949706266
O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,TP,0.9417790446322377
ClC(C(Cl)(Cl)Cl)Cl,TN,0.9573864703837471
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,TN,0.9592090422615953
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,FP,0.9109119378327764
O=C(C1(C)OC1)NCc1ccccc1,TP,0.9999999999999998
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.9428968977805792
Cc1nccnc1C,TN,0.8789097498190674
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,TN,0.8497179107724342
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,TN,0.9596511870072864
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,FP,0.9868940560107126
[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9172114555404103
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,TP,0.9697027300503915
CNc1nc(OCC(F)(F)F)nc(n1)N,TN,0.9169993272451605
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,FP,0.8777200870251888
COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,TP,1.0
c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,FP,0.8250796983710068
CC(=O)C,TN,0.9379798562970991
NNc1ccccc1[N+](=O)[O-],TP,0.8467174091899954
CCCCC(CCCC)(CCC)S,TN,0.8602115518289277
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,NA,0.7299209144516615
C1CC2CCc3c(C42C(C1)O4)cccc3,TN,0.9349167637828347
OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,TP,1.0
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,FP,0.8427323545473301
Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,TP,0.985141891171921
CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,TN,0.9613633396641887
Nc1ccccc1S,TP,0.9486420532569595
O=C/C=C/C=C/C=O,TP,0.8501541456989602
c1ccc(cc1)[Se][Se]c1ccccc1,NA,0.0
[O-][N+](=O)c1ccc2c(c1)cns2,TP,0.9593492289367039
CCCCCCCCCc1ccc(cc1)O,TN,0.8044912249448789
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,TP,0.9204439791740859
CN=[N+](C)[O-],FN,0.8864266014126724
C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,TN,0.9382344433878401
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],TP,1.0000000000000002
O=C(C(=O)O)C(=O)O,TN,0.8139061102272794
C[C@H]1CO1,FN,0.9673794951329239
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN,0.9502011655337492
COc1ccn(c(=O)n1)CC(CN=N#N)O,TP,0.906937227231348
c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,TP,0.9332737933918015
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,TN,1.0000000000000002
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,NA,0.0
CCc1nn(c(c1Cl)C(=O)N)C,NA,0.0
C[C@H](c1ccccc1)O,TN,0.9179817323795955
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,1.0000000000000002
O=C(C1(C)OC1)Nc1ccccc1,TP,0.9999999999999998
c1ccc(cc1)Nc1ccccc1,TN,0.902521218545171
O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP,0.9359480695986989
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN,0.9609368086555253
Nc1ccc(cc1)N,TP,0.9999999999999998
CCOCOCC,TN,0.885002058282239
CC(=O)Nc1ccc2c(c1)nccc2,FN,0.9576824076597146
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,TN,0.8819613582320174
OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP,1.0
Br[C@@H](C=O)CBr,TP,1.0
CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,TP,0.984475821836314
NNc1ccccc1,TP,1.0
BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,TP,0.914618124102825
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,FP,0.8477580145557005
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,TN,0.72722506258589
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.9293602064553589
CN1CCN=N1,FN,0.8867040186748419
CC1=NNC(=O)N(C1)N,FP,0.7681796903111937
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP,0.932625137773589
Cc1cccc2c1cc1ccccc1c2,FP,0.9746027888229383
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP,1.0000000000000002
O=C1CCCCCO1,TN,0.9489314594359574
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,TN,1.0000000000000002
NC(=O)Nc1ccc(cc1)Br,TN,0.8740871045527792
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,TP,0.9903146862274067
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,TN,1.0
CCC(C(=O)NC(=O)N)(CC)Br,NA,0.0
Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,TP,0.964223295797149
C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,TN,1.0000000000000002
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,FN,0.8681741972173208
Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,FP,0.8854793628629968
ONc1ccc(cc1)N=O,TP,0.9407673489874545
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,TP,0.9347789840237353
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,TN,0.8414959628217465
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9991411957240203
NC(=O)O[C@H]1CO1,FN,1.0000000000000002
OC(=O)c1cccc(c1Cl)Cl,TN,0.9366514438871872
CONC(=O)Nc1ccc(cc1)Br,TN,0.8252120318752559
Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,TN,0.8886747837325202
c1ccc2c(c1)c1sc3c(c1cc2)cccc3,TP,0.9250472692833999
CCCC(=O)Nc1snc2c1cc(C)cc2,TN,0.9284809251141497
CCCCN(C[C@@H](CC)O)N=O,TP,0.932118070380119
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP,1.0000000000000002
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,TP,0.9020055995011265
O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,NA,0.8879247536135612
Nc1ccn(c(=O)n1)CC(CN=N#N)O,TP,0.8250833674636948
O=CCCCC=O,TP,0.8121037618356247
c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,TP,0.9929454869514921
O1CCC2(CC1)CO2,TP,0.9073136775386538
CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,TN,0.9191256969453462
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,TN,0.9999999999999999
CCCCCCC=O,TN,0.9443679720953727
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.946828868017843
Clc1cc(Cl)c(c(c1)Cl)Cl,TN,0.9295782769518991
COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,TN,0.78682766613777
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,FN,0.822456985811515
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,TN,0.7765902487776708
BrCc1ccc(cc1)CBr,TN,0.8074458663506658
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9994494541775004
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.9569413655663346
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,TP,0.8605573505068459
CCCCOP(=O)(OCCCC)OCCCC,TN,0.7800424786895592
NC(C(=O)O)CN=N#N,TP,0.9940397196849067
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,TP,0.9143400572893022
Fc1ccccn1,FN,0.9650231020556298
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.8980108093396528
N#[N+]c1ccc(cc1)[N+](=O)[O-],TP,0.8844205578099112
CC(=O)Nc1ccccc1C,FN,0.909480374849417
O=P1(OCc2c(O1)cccc2)Oc1ccccc1,NA,1.0000000000000002
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,FP,0.9180404466407273
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,TN,0.7431542847937885
OCC1CC1,FP,0.9300856630524899
CON,TN,0.8731006694081359
OC(=O)c1ccc(cc1)N,TN,0.9464238409613398
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,TN,0.8483461574153853
CN(P(=O)(N(C)C)N(C)C)C,TN,0.7689403191700432
O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,TN,0.9707785804867285
Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],TN,0.9999999999999998
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,TP,0.9885775837348527
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,FN,0.9560249774341142
Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN,0.9169773978399798
OC(=O)C(Br)(Br)Br,TP,0.8514293450181449
Brc1ccc(cc1)c1ccccc1,FP,0.9029011342143828
CCCC(=O)Nc1snc2c1cc(Cl)cc2,TN,0.9456077064151597
O=NN(C(=O)Oc1cccc2c1cccc2)C,NA,0.0
O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,FP,0.8979366823850506
ONS(=O)(=O)c1cccc2c1nccc2,NA,0.7464911278155066
CCCC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.9161499989358072
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,NA,1.0
Nc1ccc(c(c1)C(F)(F)F)Cl,TN,0.9464048840578431
OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,FP,0.76962678588432
NCCCNCCCN,TN,0.9026991834799295
CC(CCON=O)C,TP,0.9271248050077406
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,TN,0.9392999372006174
[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,TP,0.9414120376116424
CCOCCOC(=O)C,FN,0.9070733040426355
CCCCCCCCCCCCCCCCN,TN,0.9931612330363039
COc1ccc(cc1)N=O,TP,0.9103737122799873
NC(C(=O)O)COC(=O)/C=N#N,TP,0.9952185650663781
CNC(=O)N(c1ccccc1)c1ccccc1,TN,0.8817947788944617
FC(c1ccc(cc1)Cl)(F)F,FP,0.7940777511999673
COc1ccc(cc1)C=O,TN,0.8520565061615264
OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],TP,0.7261899466261648
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,TN,0.9229434651062673
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],NA,0.7645373494776758
COc1nsc2c1c(ccc2)[N+](=O)[O-],TP,0.7640809201937035
CCCCCCCCCCCCc1ccccc1,TN,0.8796316177911282
CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,NA,0.0
C/C(=N/O)/CC,FN,0.9999999999999998
COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,TN,0.7714355553119889
Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,TP,1.0
Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,TP,0.8305136417728037
C[C@@H]1CC[C@H](CC1)C(C)C,TN,0.8718185326778632
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,NA,1.0
CN(C(=O)C#N)C,FP,0.8218320687582363
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,TN,0.9737451226525236
CCCCN(CC(c1ccc(cc1)O)O)N=O,NA,0.0
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,TP,0.9180471720486156
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,FN,0.9999999999999998
CCCN(CCCCO)N=O,TP,0.9674996072523072
CCCCNc1snc2c1cccc2,TN,0.9574646553599536
ONc1ccc(c(c1)C)C,TP,0.9341116646715335
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,NA,0.0
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,TN,0.9020804267426512
BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,TN,1.0
CC(=O)OCCOCCOCCOC(=O)C,FN,0.7679092264201957
Clc1cc(Cl)c(cc1O)Cl,TN,0.9497748605840651
Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,TP,1.0000000000000002
Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,0.9227955645705541
NC(C(=O)O)CCCCNCC(C(=O)O)N,TN,1.0
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,TN,0.910809450155447
COc1cc(C=O)ccc1OC,TN,0.7629073492501325
OC(=O)COc1ccc(cc1Cl)Cl.[Na+],TN,1.0
Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN,1.0000000000000002
CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,TP,0.8414873130903066
OS(=O)(=O)ONNCCc1ccccc1,NA,0.0
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],NA,0.7051460046423662
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,FN,0.857699278905324
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],FN,0.7628327276993729
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,TP,0.9872912046268659
O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,TN,0.9999999999999998
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,TP,0.9642687885990693
Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,TN,0.9999999999999999
CCOC(=O)CC(=O)C,TN,0.9272571962537696
C1CCCC2C(CC1)O2,TN,0.9133993994861866
ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,TP,0.9880497339368812
ClCCN(CCCl)CCCl,FP,0.9397098140825042
Clc1ccc(cc1)CC[C@@H]1OC1,TP,0.8519704557913825
ClCCN([P@]1(=O)NCCCO1)CCCl,TP,0.9535390152744446
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,FP,0.829020975974958
Clc1cc(Cl)c2c(c1O)nccc2,FP,0.7730759009551293
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],FN,0.9297237573475662
CCc1cccc(c1N)C,TP,0.9508023179158536
CCCCCCCCCCCCCCCCCC(=O)N,TN,0.9656524610190165
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN,0.9382599700036754
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,TN,0.8488329005922907
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,TP,0.9164944561801283
COC(=O)C1=C(C)C(OC1=O)(C)O,FP,0.8274621400671885
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,TN,0.803701456665707
Cc1c(N)ccc(c1C)N,FP,0.9189601782721946
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],TP,0.9386905273854624
OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],TP,1.0
C=CC(=O)OCCCCOC(=O)C=C,TN,0.9238517428478075
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,NA,0.0
ONc1ccccc1c1ccccc1,TP,0.9412492334783408
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,FP,0.9999999999999999
CC1=NNC(=O)N(C1)N=Cc1cccnc1,NA,0.0
CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,TN,1.0
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,TN,0.817973030101129
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,TP,1.0000000000000002
COc1ccc2c(c1)[nH]c1c2CCN=C1C,TN,1.0
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.9190284190377257
c1ccc2c(n1)cnnc2,TN,0.9634056313508776
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,NA,1.0000000000000002
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,0.9990303458997236
c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,TP,0.8858057724298807
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,TP,0.9517133940009893
CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,TN,0.749521617809469
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,TP,1.0
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,FN,0.8896866438009713
Oc1cccc2c1nccc2,FN,1.0
CSc1nnc(c(=O)n1N)C(C)(C)C,NA,0.0
O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,NA,0.7235095250004826
ONc1ccc(cc1)N=Nc1ccccc1,TP,0.9999999999999999
Oc1ccc(cc1)Cl,FP,0.9427416250252776
Oc1[nH]nc2c1cccc2,TN,0.9184407689401448
Nc1nc(O)c2c(n1)nn[nH]2,TN,0.9027985672098324
OCc1ccc(cc1)OC(=O)C,NA,0.7764681557882595
O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,TN,1.0000000000000002
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,TP,0.9974394433770305
CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,TN,0.9435287684635085
CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,TN,0.776212936982336
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],TP,0.9399254784487975
Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9407958006791559
CC1(OC1)c1ccc(cc1)Br,TN,0.8746588624470972
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,FP,0.9064932369026801
c1ccc(cc1)NNc1ccccc1,TP,0.828084926042186
CCCCN(CC(OCc1ccccc1)CO)N=O,NA,0.0
CCCCCCCCOc1ccc(cc1)C(=O)O,TN,0.7836349123316648
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9544922136292938
CC(=O)Nc1ccc(cc1)c1ccccc1,TP,0.84204381452298
Cc1cc(C)c2c(c1)ccc1c2cccc1,TP,0.9232034787609222
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,TP,0.9870628091242694
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.919297680337102
CCCCCC(=O)OCC,TN,0.964291125342411
C[C@]1(OC1)c1ccc(cc1)c1ccccc1,TP,1.0000000000000002
CCCCOC(=O)c1ccc(cc1)O,TN,0.9102890805190408
OCCCBr,TP,0.9354117391779059
c1ccc(cc1)N=Nc1ccccc1,TP,1.0000000000000002
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9748257060051483
OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,TN,0.8153851094065282
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,TN,1.0
[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],TN,0.800341412312729
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,TN,1.0
OC1C(O)c2cccc3c2c2c1cccc2cc3,FP,0.8592185142154097
COc1nsc2c1cc(N)cc2,TP,0.9397802049104457
Nc1ccc2c(c1)nc(c(n2)C)C,TP,0.828678021590706
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,TP,0.9626161832021687
CCC(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.7592756704419098
Nc1sc2c(n1)cc(c(c2)C)C,TP,0.772391594105421
O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,TN,0.7243686465311946
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,TN,0.9871823473704013
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN,1.0000000000000002
O=C1NS(=O)(=O)c2c1scc2,TN,0.7874114979710061
O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.9766788935944608
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,TP,1.0000000000000002
C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,NA,0.7136707057988789
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,TP,0.9292382281218431
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.9569413655663346
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,TN,0.874089569657138
N#N=Nc1nc2c(n1C)cccc2,TP,0.8803382823836476
Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9868001347126185
Nc1cccc2c1cc1ccccc1n2,TP,0.9370427821973288
Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,TP,0.8487628293986945
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.9338376188382014
ClCc1ccc(cc1)OC(=O)C,NA,0.0
OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,NA,0.7093019632637171
C(C1OC1)CC1OC1,TP,0.9999999999999999
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,NA,0.886224184244677
Sc1ncc(c(n1)O)C,TN,0.7909143617283075
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP,1.0000000000000002
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,TP,0.910342341303924
N=C(Nc1ccccc1)Nc1ccccc1,FN,0.9231981380744813
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,FN,0.9865645923719844
Nc1cc([N+](=O)[O-])c(cc1Cl)N,TP,0.8850753363793381
CC(C(=O)Nc1ccccc1)C,FP,0.8143333719416042
CNC(=O)Oc1cccc2c1OC(C2)(C)C,NA,0.7972243832490772
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,TN,0.8017805425055807
Fc1cnc2c(c1)cccc2,FP,0.971142094360569
Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,TP,0.9826305548441874
O/N=C/C1N(CCCN(C)C)C=CN1C,TN,0.9277297893404778
OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,NA,0.7893783526590284
CN(C(=N)N(C)C)C,TN,0.8729984739990447
CNC[C@H](c1cccc(c1)O)O,TN,1.0000000000000002
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN,0.9999999999999999
c1ccc(cc1)N/N=N/c1ccccc1,TP,1.0
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN,0.9629876837533061
c1ccc(cc1)c1ccccc1OCC1CO1,TP,1.0
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,FP,0.765392673006253
CCCCCCCC(=O)O,TN,0.9516756176138091
NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN,0.8357290562936807
O=C1C=CC(=O)c2c1c(O)ccc2,FN,0.9031829872407449
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,TP,0.9475634112087218
OC(=O)c1cc(Cl)cc(c1)Cl,TN,0.9164100039282599
O=NN(C(=O)Oc1ccccc1OC(C)C)C,NA,0.7013937539811242
OC(=O)C[C@H](C(=O)O)O,TN,1.0
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,TN,0.986394691128798
C1CCC[C@H]2[C@@H](CC1)O2,TN,0.9133993994861866
NC(C(=O)OC(C)(C)C)CN=N#N,TP,0.993229671502221
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.969970422669778
C[N+]1(C)CCOCC1,TN,1.0000000000000002
Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,TN,0.9606665301407328
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP,0.9474787136915331
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8081499656018984
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,TP,1.0
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,TP,0.9796693463185056
CCCCC1CO1,FP,1.0000000000000002
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],TP,0.798335643121682
CC1CCCC1,TN,0.9106151214307714
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,TN,0.7635907179737484
COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,TN,0.7844886194876258
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,TP,0.9885326695513708
COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,TN,0.9807272384805535
N#[N+]c1nc[nH]c1C(=O)N,FN,0.8150372721551976
CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,TN,0.7192322123211913
C=CCc1ccc(c(c1)O)O,FN,0.8278817516790901
Cc1cc(C)nc(n1)N,TN,0.8354756550075961
Cc1cc(N)c(cc1C)C,TP,0.938591530510918
CC(CNc1snc2c1cccc2)C,TN,0.9199139062320766
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,FN,0.9476220014210511
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],TN,0.8655449717912234
OCc1c(N)cccc1[N+](=O)[O-],FP,0.8967630876450916
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,NA,0.0
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,TP,1.0
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,NA,0.0
CC(=O)Nc1ccnc2c1cccc2,FP,0.9397117385656448
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,FN,0.9011058155972389
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8570322445441136
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,TN,0.8876493171941171
NC(=O)c1ccccc1,TN,0.9456819724148661
N#CSCSC#N,NA,0.0
COc1cccc(c1)[N+](=O)[O-],FP,0.8228454754011886
CCC(CO)(CO)CO,TN,0.8116461630346257
OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,NA,0.0
ClC(C[C@@H]1OC1)(Cl)Cl,TP,0.7285721762118609
OCC=C,TN,0.9595913450964799
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,TP,0.9409161463322816
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,TN,0.9539459890259174
O=NN(c1cccnc1)C,FP,0.9432928679189552
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,TN,0.9521705895382274
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP,1.0
NCCNCCNCCNCCNCCN,FN,0.9401557277028597
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN,1.0
BrCC(=O)Nc1ccccc1,FP,0.8988675247415072
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,FP,0.965892416807552
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,TP,0.9393713967762171
CC(OC(=O)Cc1ccccc1)C,TN,0.7720735100031393
O=C/C=C\c1ccco1,TN,0.9999999999999999
O[C@@H]([C@H]1CO1)CO,TP,1.0000000000000002
ClCC(=O)Nc1snc2c1cccc2,TP,0.9198912092987993
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,FN,0.9837249647301114
ClCC(=C)Br,TP,0.9344498424128088
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,TP,0.9521932917215074
OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,TP,0.9941026290729844
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP,0.9791395107281377
c1ccc(cc1)Cn1cncc1,TP,0.7900304193831768
Cc1nc2c(nc1C)ccc(c2C)N,TP,0.8379049945904253
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,TP,1.0
Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP,0.9924120634758596
Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9882568420241975
Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,TN,0.7249313495459951
CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,TN,0.8635631361409627
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,FP,0.8890516211703499
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,TP,0.8622591058897097
Cc1cccc2c1ccc1c2ccc2c1cccc2,TP,0.9880970928800311
OCC(CO)(CO)CO,TN,0.9053476242153725
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,TN,0.907162417436624
Oc1cc(O)c2c(c1)oc(=O)cc2C,TN,0.8973818820719949
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,FP,0.8866158042466663
CC(Nc1nc(N)nc(n1)Cl)C,TN,0.9340573619188258
C=CC(=O)OC(C)(C)C,TN,0.9041936086132786
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,TP,0.9964054374949725
CCc1ccccc1,TN,0.9311265929568356
C=CCc1ccc2c(c1)OCO2,TN,0.9185323077288247
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,TN,0.9939959483643572
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.8726326365997392
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,TN,0.9020804267426512
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,TN,1.0
CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9669934208568262
CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,TN,0.9256393406653728
O=C1C[C@H]2C([C@]1(C)CC2)(C)C,TN,0.9350963253969674
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,TN,0.8841883015294233
[O-][N+](=O)c1nc[nH]c1c1ccccc1,TP,0.9065142248630291
CCc1ccccc1[N+](=O)[O-],FP,0.8711182453297437
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,NA,1.0000000000000002
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,TP,0.9761963844792985
Cc1ccc(cc1)[N+]#N,TP,0.9999999999999999
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,FP,1.0
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,TP,0.9537855597006138
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.9679879751818757
O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,TP,1.0
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,TN,0.9999999999999999
N#Cc1ccc(cc1)[N+](=O)[O-],FP,0.90318092276161
c1ccc2c(c1)oc1c2cccc1,FP,0.8870209244907374
ONc1ccc2c(c1)cccc2,TP,0.872759413851987
ONc1cc[n+](c2c1cccc2)[O-],TP,0.853117070275423
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,NA,0.7343297660426856
CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([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,TN,0.9921337848538422
CCCCN(N=O)CCCC,TP,0.956289309455383
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8741369563750903
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FP,0.9796472815767888
[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,FP,0.941019976563292
COc1nncc2c1cccc2,TN,0.9541063767701363
O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,TN,0.9676646880578571
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,FP,0.8516502112073329
OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,TN,1.0
BrC(c1ccccc1)C(=O)NCc1ccccc1,FP,0.8784389959602655
C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,TN,0.9109089839163274
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP,1.0
BrC(=C)C(=O)O,TN,0.8940474482220618
COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,TP,0.9507053805558809
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,TP,0.9692077016486336
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,TN,0.9482615396013869
COc1ccc(c(c1)C(C)(C)C)O,TN,0.7884855619172129
CCCCB(CCCC)CCCC,FN,0.9226123528470241
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],TP,0.9148740678641583
NC(C(S)(C)C)C(=O)O,FN,0.8658608057049327
[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,FN,0.9158025605024981
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,TN,1.0
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,TP,0.9437988861418504
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,NA,0.8714423680127785
Clc1cccc(n1)Cl,TN,0.9123183539135234
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,FP,1.0
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,TP,0.8759306525178617
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,FP,0.9751830380790282
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,TP,0.9702247338701863
CC(=CCC1CCCC1=O)C,TN,0.808891018472341
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,TP,0.9903565575420828
COP(=O)(OC)C,TN,0.912988075315431
CCCCCCCCCCCl,TN,0.9816090221389885
OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,TN,1.0000000000000002
OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,TN,1.0000000000000002
[O-][N+](=O)c1ccc2c3c1cccc3CC2,TP,0.8916889298842917
ON=C1CCCCC1,TP,0.8199188653358329
NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,NA,0.0
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,TP,1.0000000000000002
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,TP,0.9249971486420391
OC(=O)/C=C/c1ccc(cc1)N,TN,0.8056259965225787
c1scc(n1)c1nc2c([nH]1)cccc2,TN,0.8966159875625286
O=CN(C(=O)N(C)C)C,TP,0.8357744311830648
ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,TP,0.9382698091686974
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,0.9999999999999999
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,TN,1.0
O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,NA,0.0
[O-][N+](=O)c1ccc2c(c1)CCN2,TP,0.9571273099764152
NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,TN,0.8695593197389718
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,TP,0.9656591884947318
NC(C(=O)O)CSC(=O)NCCCl,TP,0.8361699956463824
O=C/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8893785621919507
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,TN,0.7243686465311946
O=C1NS(=O)(=O)Cc2c1cccc2,TN,0.7462080065310366
O=NN(Cc1ccc(cc1)Cl)C,TP,0.8824061026742521
Cc1ccc(c(c1)C)N,TP,0.9574637903090109
ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,TP,0.7937797438436822
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,TP,0.9999999999999999
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,TN,0.8358638498203459
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,TP,1.0
Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN,0.9371277929279135
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,TP,0.9120409816388546
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,TN,1.0
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,TP,0.8520352625881494
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],TN,1.0
c1ccc2c(c1)nccn2,TP,0.953369843615356
S=C1NCCN1,FN,0.797796970284519
Nc1cc(Cl)cc(c1)Cl,TN,0.9355956510039856
O1C[C@@H]1COc1ccccc1,TP,0.9175494206568168
NC(=O)N/N=C/C(=O)O,TN,0.8414387919829704
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN,0.9568166463923262
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP,1.0
COP(=S)(SCC(=O)N(C=O)C)OC,TN,0.8839995613725675
O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,NA,0.0
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,NA,0.7170508959323476
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,TP,0.9012488065829193
O[C@@H](COc1cccc2c1cccc2)CNC(C)C,TN,0.8690756274122433
Brc1cc(Br)c(c(c1)Br)O,TN,0.7488261257311054
Br[C@H](CBr)COC(=O)C=C,TP,0.9144670376980459
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,FN,0.8892714132323508
OCCN(C)C,TN,0.9202780624405165
Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.9906977424495484
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,TP,1.0
O=C1NOCC1(C)C,TN,0.8541543273875196
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,TN,0.9770397044240394
Nc1cccc2c1ccc1c2cccc1,TP,0.9746531691582074
CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,TP,0.9363813078926853
CCN=NO,TP,1.0000000000000002
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,TN,1.0
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,0.92565027255233
COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP,1.0
Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,TP,0.8291167705496083
C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,TN,0.9884395162852111
CCNC(=O)C(OC(=O)Nc1ccccc1)C,NA,0.0
COC(=O)C,FP,0.905798166701627
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,FP,0.814731468739244
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9658688162134031
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,FP,0.8159711431462442
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,TN,0.9445931963023833
COc1cccc(c1C(=O)N)OC,TN,0.7296654724836358
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,TN,0.88777291978263
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,1.0
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,TP,0.88708304525514
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,TP,0.918862801688624
n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP,0.9895563518361727
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,TN,0.9999999999999998
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,TN,0.9429724840632114
OC(=O)CC[C@@H](C(=O)O)N.[K+],TN,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,TP,0.9564658328805387
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,TP,0.9273117154632858
Cn1c(N)nc2c1cc1ccccc1c2,TP,0.9288239839709352
ClCCCC(=O)N(c1snc2c1cccc2)C,FP,0.9540785497686813
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.9119776553311653
O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,TN,0.9539459890259174
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,TN,1.0
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,FP,0.880633681252131
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,TP,1.0
Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.967190350589407
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,FP,0.9579507081449177
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,TN,0.9621760329663492
OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,TN,0.8998798193387493
CCCCCNCCCCC,TN,0.9688095891807852
Nc1ccc(cc1)O,TN,0.9417878156423979
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,TN,0.9382544202103477
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,FP,0.9820982736447901
O=C1NC(=O)NC(=O)C1(O)O,TN,0.7691212822521066
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,0.9318469239980968
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],TP,0.9999999999999999
CCCCON(C(=O)c1ccccc1)OC(=O)C,TP,0.9338986728594022
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,TP,0.8610989200577007
OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN,1.0
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,TP,0.9803187131256481
CN1CCN(CC1)C,TN,0.9254946894101467
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.894544732415577
Clc1ccc2c(c1)oc1c2cccc1,NA,0.8714327318257133
COc1ccc(cc1)C(C=C)O,TN,0.8175192726278846
Cc1ccc(cc1)OC[C@@H]1OC1,TP,0.9154820479129216
ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,TP,0.9631369580262437
OC[C@@H]1SCCN1N=O,TP,0.8549047129461247
NC[C@H](N)C,TN,0.9730743975158883
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],TP,0.9229957828016976
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,TP,0.7562381626547912
COC(CC(=O)C)(C)C,TN,0.8558746868328515
CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,TN,0.7750130150122334
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9204195475501099
O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,TN,1.0
CN(/N=N/c1[nH]cnc1C(=O)N)C,NA,0.0
OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,NA,0.0
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,NA,0.0
CCC/C=C(\C=O)/CC,TN,1.0
O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,NA,0.0
Nc1c2cc(C)ccc2nc2c1cc(C)cc2,TP,0.8386586078693267
CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,NA,0.7085528752163786
CCCC(=O)OC1CCCCC1,TN,0.8965501083179024
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,TN,0.8664505879568752
CCOCCOCCOCC,TN,0.8957496886831786
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,TP,1.0000000000000002
C=CC(=O)OCC(C)(C)C,TN,0.9235631796346856
NCCC#N,TN,0.9488529856652101
Cc1cc(C)cc(c1)N,FN,0.9551121145959074
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,TP,0.7738377829872434
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,FN,0.8058669129036454
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.9942538298167402
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.9306829830304615
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,FN,0.9174405537124606
CC(=O)Nc1ccc(cc1)O,TN,0.9102642981721923
O=C(C1=C(C)OCCS1)Nc1ccccc1,NA,0.0
COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,TN,0.9262273472047908
CCCCCC(/C=C/C=O)O,TN,0.8790119585161204
COC(=O)C1=C(C)C(OC1=O)C(C)C,NA,0.7785561517109031
CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,TP,0.9860714455991467
CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,TP,0.9440722422936064
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,TP,0.8807438457602612
CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],TN,1.0
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.9900003428475967
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,TP,0.975350745049638
OCCN1CN(CCO)CN(C1)CCO,NA,0.0
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN,1.0000000000000002
C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,FN,0.7682088005976683
COc1c2ccc(=O)oc2c(c2c1cco2)OC,FP,0.9025862497336191
ClC1OC1CBr,TP,1.0
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,TN,0.9999999999999999
CSCNc1ccccc1OC,TP,0.8602158245104033
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,TP,1.0
CC(CCCCCCCOC(=O)C(=C)C)C,TN,0.9504790653501578
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,TN,0.9194291395040199
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,TP,0.9341416470225896
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,TP,1.0
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,TN,0.8012316954195535
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,TP,0.9860772563684391
Clc1ccc(c(n1)C(=O)O)Cl,TN,0.926937057155264
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,TP,0.961360922821374
NCCC(N)C,TN,1.0
[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,TP,0.8753958256696406
CC/C=C/C=C/C=C/C=C/C=O,FP,0.9381954897780925
Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP,0.9561576071027674
CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,TN,0.9191256969453462
COP(=O)(N1CCOCC1)OC,TN,0.8115319206717778
C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,TN,0.9999999999999999
c1ccccc1,TN,0.8839999249140081
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP,0.887827199644691
OC(=O)CCc1ccccc1,TN,0.8845445474136495
Clc1ccc(c(c1)Cl)O,TN,0.9559714932342195
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.911397285850543
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,TP,0.9219879655376616
OCc1ccc(cc1)Br,TN,0.8716808470847551
CCOC(=O)OCC,TN,0.879336319849316
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,NA,0.0
O=Nc1c(O)ccc2c1cccc2,FP,0.9185400275159186
[O-][N+](=O)c1ccc2c(c1)cccn2,TP,0.9099028819097739
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,FN,0.7457919087749054
CC1(OC1)c1ccccc1,FN,1.0000000000000002
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],FP,0.9374993374936897
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],TP,0.917926166795903
C1OCCO1,TN,0.9113129815634945
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,NA,0.9088983087563491
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,TN,0.82431860461142
[O-][N+](=O)c1cc2c(Cl)nsc2cc1,TP,0.9128124236212235
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.8127415809039286
c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,TP,1.0000000000000002
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,TN,1.0000000000000002
BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,TP,0.959144333585647
[O-][N+](=O)c1cccc(c1O)N,TN,0.987312112526129
NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.9850936009098463
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,TP,0.9538638697231405
COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,FP,0.7495369893320531
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,TN,0.9999999999999998
O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN,0.9197907593015547
OC(=O)CCP(=O)(O)C,TN,0.8422658554607303
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,TP,0.9999999999999998
N#Cc1ccc(cc1)C(=O)O,TN,0.8868410653862465
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,0.8674105829226059
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,TN,0.760265918295469
CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,TP,0.8173287441557665
Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP,0.8337858176428611
Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,TN,0.8212960396519065
C[C@H](COC[C@H](O)C)O,TN,0.9563752045000711
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,FP,0.9813384774487695
COc1cc2nc3cc(N)ccc3nc2cc1N,TP,0.8363864464302749
OCC(CO)O,TN,0.9595973059002707
BrC(=C)C(=O)C,TP,0.8776596041551018
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP,1.0
C=CC(=O)OCCCCCC(C)C,TN,0.9389598953506514
CO[P@](=O)(NC(=O)C)SC,FP,1.0
C=C[C@H](c1ccc2c(c1)OCO2)O,TN,0.8238378409353853
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,TN,1.0
CC(=O)Nc1cccc2c1-c1ccccc1C2,TP,0.9442039829291067
O/N=C(/c1cc(O)c(c(c1)O)O)\N,TP,0.9459319162674532
ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,TP,1.0
CC(Cl)Cl,FP,0.8900596179276385
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],TN,0.9999999999999999
C/N=N/O,TP,0.9999999999999999
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,TN,0.7997667973565131
Nc1cccc2c1nccc2,TP,0.9619960654888825
CC(=O)Nc1cccc2c1cccn2,FP,0.9432077965855675
CC(OC(=O)COc1ccc(cc1Cl)Cl)C,NA,0.0
CC(C(=O)NCc1ccccc1)Cl,FP,0.8739523491648358
CC(c1ccccc1)N(C)C,TN,1.0
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,TP,0.9525361332470856
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,NA,0.7605568110734865
CCCCN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
OC(=O)C(CC(=O)c1ccccc1N)N,TN,0.9128264864571352
[O-][N+](=O)c1ccccc1Nc1ccccc1,TN,0.8359265996120644
Cc1ccccn1,TN,0.9525794574512099
N/N=c/1\sc2c(n1C)cccc2,TP,1.0
C1CCCCC[C@H]2[C@H](CCCC1)O2,TN,1.0
NC(=O)c1ccccc1C(=O)N,FP,0.8337052910900362
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,TN,0.862678969438021
CC[P@](=S)(Sc1ccccc1)OCC,TN,0.7335131469645708
C1CCC2(CO1)CO2,TP,0.9999999999999999
Oc1cccc(c1)O,TN,0.9033067335864348
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,TP,0.8652643119403481
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,NA,0.9373785870908449
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,TP,0.8935389432998052
Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,NA,0.7229027097622881
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,TP,1.0
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,FP,1.0000000000000002
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,NA,0.9999999999999999
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,TN,0.9123846600566256
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9216988043356438
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,TN,0.82431860461142
CC(=C)C#N,TN,0.9546855835915222
CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,NA,0.9612572223144712
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,TP,0.9002701425797855
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],TP,0.9099926440424283
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.9929078584992127
N#N=NC(c1ccccc1)c1ccccc1,FN,0.8947394819974754
Cc1nccc2c1[nH]c1c2cccc1.Cl,TP,1.0000000000000002
CCCCCON=O,TP,0.9066445807822294
Nc1ccc(c(c1)N)Cl,TP,0.8905901792206554
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,NA,0.7033732274748973
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],TP,0.9997328055373031
NC(=O)NO,FN,0.9626672496568832
ClCCN(C(=O)NC1CCCCC1)N=O,TP,0.9296939797274636
CCOCC(=O)O,TN,0.882608382191768
CCCC[C@H]1CO1,FP,1.0000000000000002
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,TN,0.9999999999999999
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,TP,0.9206925097297148
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,NA,1.0
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,TN,0.9017274010858864
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,TN,0.9700840068108996
CC(=O)ON(c1ccccc1C)C(=O)C,FP,0.776707762205165
ClC[C@H]1CO1,TP,0.936961876893024
O=NN1CCC[C@@H](C1)O,TP,0.9003532996012653
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,NA,1.0
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN,0.9468192428880976
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.9704846536090809
CC(OOC(C)(C)C)(C)C,TN,0.8366308203633971
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,TN,1.0
OCC(C(C(C1SCCN1N=O)O)O)O,TN,0.9507703989891766
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],TP,0.7411985472192582
COCC12OOC2(C)c2c(O1)cccc2,TP,0.7381324421011233
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+],TN,1.0000000000000002
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],NA,0.9999999999999999
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8773351623562681
CC(O)(C)C,TN,0.9796174578991076
OC1CC2C(C1(C)CC2)(C)C,TN,1.0000000000000002
Cc1cc2c(nc1N)[nH]c1c2cccc1,TP,0.9065523328148452
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,TN,1.0
BrCC(=O)c1cccc(c1)OC,TN,0.74413195641384
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP,0.9624702991980241
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,FP,0.8720050589119105
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,FP,0.7819130557908494
N#N=NCCC(C(=O)O)N,TP,0.9926457241561175
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,TP,0.9792946920143859
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,TN,0.9560249774341142
CNC(=O)ON(C(=O)NC)C(=O)NC,FP,0.9342518509271088
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,FN,0.9913860942628587
Cc1cc(N)cc(c1)N,TN,0.8299007284994107
COc1ccc(cc1N)N,TP,1.0
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,FN,0.8284070215116284
CC(=O)Nc1cccc2c1ncc(c2)F,FN,0.8008641707992363
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,TP,0.9049081784168467
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,FN,0.8697077053415455
OC1C(O)C=Cc2c1cccn2,TN,0.991866094256383
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,TN,0.9191291107981965
Cc1cc2cccnc2c(c1)C(=O)O,TN,0.871051314765223
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,NA,0.925093959260404
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,TP,0.959235711753181
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,FP,0.9082520382358817
OC(=O)c1ccccc1C(F)(F)F,TN,0.963536516058027
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,FN,0.9079238360277306
CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,TN,0.8943452373836033
OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,TN,0.9303799006280123
OC1C2OC2c2c(C1O)ccc1c2cccc1,TP,0.9151768191829649
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,NA,0.0
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,TN,1.0000000000000002
CN(CCOC(c1ccccc1)c1ccccc1)C,TN,0.8907204346903446
CC(=O)N(c1ccccc1C)O,FN,0.9237339359948108
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.7429817950743769
Cc1c(NC)ccc2c1nccn2,TP,0.8979847033573575
OC(=O)[C@@H]1CSCN1,TN,0.8345798789515201
Cc1ccc2c(n1)cccc2,TP,0.9352169902658255
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,TN,1.0
O=C1C=C(N)c2c(C1=O)cccc2,FN,0.9078062988011791
OC(CO)CN=N#N,TP,0.9938405069632162
OC(=O)CCCC(=O)O,TN,0.842992056674459
CCBr,TP,0.8900596179276385
CCCCCCCCCCCCCN1CC(C)OC(C1)C,TN,0.9152107602379701
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,TP,0.9844346781184343
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN,0.9702138804813839
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,FP,0.8281004228366365
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,TN,0.8725524217264785
ClC(=O)OCC1c2ccccc2-c2c1cccc2,NA,0.0
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,TP,0.9951303787018079
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.969254691416447
OC(=O)COc1ccc2c(c1)cccc2,TN,0.7419073185175525
c1ccc2c(c1)cc(cc2)OCC1CO1,TP,1.0000000000000002
OCCNC(=O)N(CCCl)N=O,TP,0.8804387524624894
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,FP,0.9031180210338675
[O-][N+](=O)c1cncn1C,TP,0.9855067473715193
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,TN,0.9795585089023235
ClCC(CCl)Br,TP,0.9623123926429534
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,TP,0.9744853653352842
C/C=C/C1OC(=O)C=CC1O,TN,0.7682824271955193
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],TP,0.9558110106598191
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],TP,0.9354023494507296
O=C1CC(=NN1c1ccccc1)C,NA,0.7417241961395808
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,NA,0.7263152064124865
CCCCOCCO,TN,0.9303305100519178
Fc1c(N)cc(c(c1Cl)F)Cl,NA,0.7051354122758781
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.9748257060051483
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,FN,0.9568569131026385
CNNCc1ccc(cc1)C(=O)NC(C)C,NA,1.0
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,TP,0.967501246308969
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,TP,0.9462507298757689
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP,1.0
CCCCOC(=O)c1ccc(cc1)N,TN,0.8609704430924793
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,TP,0.9215606908816124
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,TN,0.7734514408807294
CC(=O)/C=C/C1=C(C)CCCC1(C)C,TN,1.0
Nc1nc2c(s1)ccc1c2cccn1,TP,0.8891453866359362
Cn1cnc2c1ccc1c2cccn1,TP,0.901578632021841
COc1cc(N)cc(c1N)OC,FP,0.8039904010014459
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP,0.9995579055874468
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.9446333216982429
N#CC(=Cc1ccccc1Cl)C#N,TP,0.8067315527183604
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],TP,0.8934710808032285
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,TN,0.9262273472047908
O=c1[nH][nH]c2c1cccc2,TN,0.8186810495679573
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,TN,0.8800618006744034
ClCC(=O)OC(C)C,TN,0.9145567160643508
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,TP,0.8419787050299957
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,NA,0.0
CNCCCN1c2ccccc2CCc2c1cccc2,FP,0.916811451255945
OC(=O)c1cccnc1,TN,0.9082106080791761
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.9149841463617174
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,TP,1.0
Cc1c(C)cccc1C,FN,0.8965533491264518
Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN,0.9213195981477501
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,TP,0.9497154842553973
CCCC(=O)C,TN,0.8957740573746332
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,TN,1.0
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,TN,1.0000000000000002
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,TP,0.8243710837333064
COP1(=S)OCc2c(O1)cccc2,NA,0.0
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,TN,0.9620520796991844
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.916346554897527
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,TP,0.9389335750655956
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,TP,0.905694823222543
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,TP,0.9933464283987029
CCc1cccc(c1NC(=O)C)CC,FP,0.7621792001059596
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,TN,1.0
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,TN,0.9983496745209296
CCCN(C(=O)N)N=O,TP,0.872569993997924
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,TP,0.9271193297167382
CCNC(=O)CCC(C(=O)O)N,TN,0.9999999999999998
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,TN,1.0
COC(=O)c1csc(c1S(=O)(=O)N)C,TN,0.8998229323992998
Clc1ccc(cc1)C(Cl)(Cl)Cl,TP,0.9536475270761482
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN,0.909682769427017
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,FN,1.0
COc1cccc2c1OC1(C2(C)OO1)C,FN,0.9286116890378785
CCOC(C)(C)C,TN,0.8774512877829588
[O-][N+](=O)c1cc(ccc1C)C(=O)O,TP,0.8862768629859981
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,TN,1.0
CCSCCOP(=S)(OCC)OCC,FN,0.8525269623246853
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,TP,0.9814052144197724
CCCCCCCC1CCC(=O)O1,TN,1.0000000000000002
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.9379126901051795
Cc1c(N)cccc1Cl,TN,0.9124604990384725
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,NA,0.0
Nc1ccc(c(c1)C)c1ccc(cc1C)N,TP,0.8065638153800474
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,NA,0.0
O1C=CC2C(C=C1)O2,TN,0.9037069495506698
Nc1cccc2-c3c4c(-c12)cccc4ccc3,TP,0.9851421740763462
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,FN,0.8304270516355016
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,FN,0.829669300261165
CCCCON=O,TP,0.9271248050077406
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8448532513910512
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],FP,0.9012110070300486
CCCCCCCCC,TN,0.9544742848068776
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,TP,0.8718370244103588
COC1OC(=O)C(=C1C(Cl)Cl)Cl,TP,1.0
OC(C(=O)O)Cn1cncn1,TN,0.9145406990974467
[O-][n+]1cccc2c1C1OC1C=C2,TN,0.9878088785946001
ClC(=O)CCc1ccccc1,TP,0.7289465177799355
OC[C@H](O)C,TN,0.9720067050145601
CCOS(=O)(=O)OCC,FN,0.9085727370141122
Fc1cc(F)c2c(c1)nccc2,TP,0.936027661583875
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8160060184074639
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP,0.8732427355457754
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,TN,0.9501084175793569
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,0.9999999999999999
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,TP,0.9989746659795828
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,FN,1.0
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],TP,0.7515060765791707
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,TP,0.8275528194082272
O=Nc1cccc(c1)c1ccccc1,TP,0.9463109679956687
O=C1CCCc2c1ccc1c2ccc2c1cccc2,TP,0.9409256672666761
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,TN,0.7696223878747094
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP,1.0
O=C1c2ccccc2-c2c1c1ccccc1cc2,FP,0.967053890769127
NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,NA,0.0
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],FN,0.9359264857906183
OC(=O)C(Cl)(Cl)C,TN,0.9223421637434615
O=CCCN(C(=O)OCC)N=O,TP,0.8340957687860103
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],TN,0.911397285850543
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,TP,1.0000000000000002
OC(=O)c1ccc(c(c1)Cl)Cl,TN,0.9264772456282974
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,TP,0.9210185643025096
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,TN,0.7673199545304346
ClCc1cccc(c1)CCl,TN,0.8491967218715653
OC(=O)c1ccc(cc1)C,TN,0.829595008235134
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,FP,0.9972218452796483
CS(=O)C,TN,0.9379798562970991
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,TN,1.0
O/N=C(/c1ccccc1)\N,TP,0.8300308743035618
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,NA,0.702327259732944
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,TN,0.9622338030727626
CCN=C=S,FP,0.7412818209112398
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,TP,0.9560193977565766
OCC(CBr)(Br)C,FP,0.8897622817678722
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,TN,0.9436136124123432
CC(OC)CCO,TN,0.9162927027518459
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],TP,0.8669172344524154
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,TN,1.0
N#Cc1cccc(c1)C#N,NA,0.0
C[n+]1cccc(c1)C(=O)O,TN,0.9215425832233005
[O-][N+](=O)c1cccc2c1snc2Cl,TP,0.9128124236212235
Clc1ccc(c(c1Cl)O)Cl,TN,0.9375590226377999
O=NN(CC(=O)O)CC(=O)O,FN,0.8505119439674204
[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,TN,0.9667732898984338
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,TP,0.9963456642080906
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,TN,1.0
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,NA,0.0
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,TP,0.9594669403642722
COc1cc(OC)c2c(c1)OC1C2C=CO1,NA,0.819722972835721
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,NA,0.8341734077717193
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8836581771090121
Nc1sc2c(n1)C1CCCNC1CC2,NA,0.0
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,TP,0.8384899845580863
O=C(C(Br)(C)C)NCc1ccccc1,FP,0.8299992028517705
CCc1cc(cc(c1N)CC)c1ccccc1,FP,0.8842381786099724
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,FN,0.9543275286248091
ON1CN(Cl)CN(C1)Cl,TN,0.7340885602355045
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,TN,0.9999999999999998
Nc1ccc(cc1)CCc1ccccc1,TP,0.863919497286169
ONc1nc2c(n1C)ccc1c2cccn1,TP,0.9079312373601366
Clc1cccnc1,TN,0.8984000863035069
C=CC(=O)c1ccc2c(c1)OCO2,TN,0.8238378409353853
CCCCCCCCCCC,TN,0.9575020104082081
Oc1ccc2c(c1N)cccc2.Cl,FP,0.9999999999999999
CC(CC(=O)C)C,TN,0.944335831805803
NC(=O)c1ccccc1C,TN,0.9048515660561373
ClC(=C1C=CC(=O)O1)Cl,TP,0.8180707242538033
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,TN,0.795811043491142
OCCN1CCNCC1,TN,0.9374847183675084
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,NA,1.0
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,FP,0.8592235510521615
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP,1.0000000000000002
OCC(C(=O)O)N,TN,0.9181191428346002
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,TP,0.9390243081016869
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,NA,0.9999999999999998
OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,TN,0.8961252826619622
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,FP,0.7940508368027859
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,TN,0.9297237573475662
Nc1ccc(cc1C)NOS(=O)(=O)O,TP,0.8567694108135583
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,TP,0.9195209740835967
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,FP,0.9307498297550271
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+],TP,0.984230025874032
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],TP,0.8969065662004241
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,TN,0.8952336887006574
O/N=C/c1ccccn1,TN,0.864662717161207
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,TN,0.9314282170917296
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP,0.8806535168491015
CCN=[N+](CC)[O-],FP,1.0
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,TN,0.9164362525855179
COC(=O)c1ccccc1N,TN,0.9044716431714466
CCCCOC(=O)c1cccc2c1nccc2,TN,0.847571573224237
COc1cc(/N=N/c2ccccc2)ccc1N,TP,1.0
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],TP,0.8073450584579079
O=C1CCCCC1,FP,0.9099599992251076
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,TP,1.0000000000000002
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,NA,0.9999999999999998
NCC(C)C,TN,0.9651257952034642
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,TN,1.0
COC(=O)C(NC(=O)C)CSCC(Br)C,TP,1.0
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,TP,1.0
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,NA,0.0
COc1ccccc1N,TP,1.0
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,NA,0.0
O=CC(=C(Cl)Cl)C(Cl)Cl,TP,0.8723014275636077
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP,1.0
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,FP,0.8308190156389881
COP(=S)(Oc1ccc(c(c1)C)N)OC,NA,0.7761136084040023
O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,FP,0.9157933664717071
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,TP,0.997397233377031
O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,NA,0.7227800398060569
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,NA,0.0
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,TP,0.9794138234669761
Fc1cnc2c(c1)c(N)ccc2,TP,0.8206386378605939
[O-][N+](=O)c1ccccc1C(=O)C,FP,0.8711182453297437
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],TN,1.0
CNC(=O)N(C(=O)NC)O,FP,0.7640763370890252
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,FP,0.9694713731845299
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,TP,0.8807473023082775
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,TN,0.7238419868949078
ClCCCCN(COC(=O)C)N=O,TP,0.9421244137775083
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,TN,0.8876493171941171
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,TN,0.9973115606360266
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,TP,0.9018062612570387
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,TN,1.0
Cc1c2ccccc2c(c2c1cccc2)C,TP,0.9519242171613105
NCCNCCN,FP,0.9165703359443136
C1CN1c1nc(nc(n1)N1CC1)N1CC1,NA,0.7635979915347004
OCCCCl,TP,0.9507565034906629
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,TP,0.826308817323538
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,TN,0.9682006706772559
COc1cc(cc(c1O)OC)C(=O)C,NA,0.8531907215965551
OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,FP,0.9815616215025104
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,TP,0.8907154583732618
N=C(NC(=N)N)NCCc1ccccc1,NA,0.9155838703289775
[O-][N+](=O)c1ccnc2c1cccc2,TP,0.9716872535557854
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN,1.0
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,FP,0.9999999999999999
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,TN,0.9791690297258416
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,NA,0.0
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,NA,0.0
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,TP,0.9501748949046156
FC(C1=C(C=N[N]1)C(=O)O)F,TN,0.8249136593855753
[N-]=[N+]=CC(=O)NCC(=O)N,TP,0.9929521462523399
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,NA,0.9040953793156905
Cc1nsc(c1)N,FN,0.9999999999999998
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,TN,1.0000000000000002
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,TN,1.0
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,TN,0.9724691113118612
CSC(=O)c1cccc2c1snn2,NA,0.0
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,TN,1.0
CCCCO,TN,0.9636681969616272
N/N=C/1\N=NC=C2[C@H]1C=CC=C2,TP,1.0
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,TN,0.8010228517994712
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.996545250570792
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,FN,0.9999999999999999
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,TN,1.0
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,TP,1.0
CN(C=O)N,FP,0.9296432309431034
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,FN,0.8053369741081577
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,TP,0.996303993232687
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,TP,1.0000000000000002
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,NA,0.0
Oc1ccc(cc1N)S(=O)(=O)C,TN,0.8774810589494229
Nc1ccccc1c1ccccc1.Cl,TP,1.0000000000000002
N#CC1=C(SCCS1)C#N,TN,0.776731372224295
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TN,0.9024282384485498
COc1cccc(c1)/C=C/c1ccc(cc1)N,TP,0.9609741158774023
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,FN,1.0
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,TP,0.968991604698772
Nc1ccc2c(c1)nc1c(c2)cccc1,TP,0.9676231268340525
NC(=O)N,TN,0.9656370078363292
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,FP,0.8978483502612695
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,TP,0.9658205992446429
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,FP,1.0000000000000002
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,TP,0.8207891206511451
CCCCOc1ccc(cc1)CC(=O)NO,NA,0.0
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,TP,0.9999999999999999
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,TP,0.823900253800656
CNc1nc(C)c(c(n1)O)C,TN,0.8389911873386892
OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,TN,1.0000000000000002
ClC(=O)c1ccccc1,FN,0.8920554891034573
NC(=O)Nc1nc2c([nH]1)cccc2,TP,0.7895441817953167
Oc1cc(Cl)c(c(c1)Cl)Cl,TN,0.9446362161854395
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,TN,0.8883654449390445
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,NA,0.0
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,TN,1.0000000000000002
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],FN,0.822639157051288
CCCN(C(=O)SCc1ccccc1)CCC,NA,0.0
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,NA,0.870512070944636
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,FN,0.9260476378409059
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9713191444385392
Cc1ccccc1S(=O)(=O)N,TN,0.8949302641269655
Clc1ccc(c(c1)O)Cl,TN,0.9311424141203065
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,TN,0.7825548022478184
[O-][N+](=O)[C@@H](CC)C,TN,0.9107887817112623
CC(c1ccccc1)CN=N#N,TP,0.9221429296971992
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,TN,0.8522786413525071
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,TP,1.0
OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,TP,0.8679798675167932
c1cc2ccc3c4c2c(c1)cnc4ccc3,TP,0.9733819803640703
Clc1ccc(c(c1)Cl)N,FN,0.9629720376414326
[O-][N+](=O)C1CCCC1,TP,0.9305677131528375
Oc1ccc2c(c1)cccc2O,FN,0.8199418835147445
CC[C@H](c1ccccc1O)C,TN,0.8200373824221661
ClCC(=C)Cl,TP,0.9344498424128088
O=c1[nH]c(=O)[nH]c(=O)[nH]1,FP,0.8465554759600126
O=C([C@@H]1OC1)Nc1ccccc1,TP,0.9999999999999998
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,FP,0.8571779831843437
CCC/N=N/O.[K+],TP,0.9565679251314383
CC(c1ccc(cc1)O)(CC(C)(C)C)C,NA,0.0
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.9735783529992199
OCc1nc(N)nc(c1)C1CC1,TN,0.767437623958831
Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,NA,0.0
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,0.9854528309824377
CN(CC[C@H](c1ccccn1)c1ccccc1)C,TN,1.0000000000000002
O=C(c1ccccc1)OOC(C)(C)C,FN,0.7404021660823987
COc1c(Cl)ccc(c1C(=O)O)Cl,TN,0.8489418828595816
Cn1c(N)nc2c1cc1ccccc1n2,TP,0.9504711764550937
Clc1ccc(c(c1)N)O,FN,0.9207852029691245
[O-][N+](=O)c1ccc(c(c1)N)O,TP,0.9850218599669209
O=C1NS(=O)(=O)c2c1cccc2C,TN,0.9292755869695483
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,FP,0.9876992258057569
ClCCN(C)C,FN,0.920459195020897
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,TP,0.9596428901254198
ClCC(=O)NCc1ccccc1,TP,0.8748662770089563
CCCCOCCOCCOCCCC,TN,0.886450917602673
O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,TP,0.9413055511945463
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,TP,0.9387184185050563
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,FP,0.9165479781630554
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,TN,0.8150453228718635
[O-][N+](=O)c1cccc2c1c(C)ccc2,TP,0.912896956430721
Oc1ccnc(n1)O,TN,0.9719847689239889
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,TP,0.9999999999999999
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,0.9999999999999998
C/C=C\c1cc(OC)c(cc1OC)OC,FN,0.9999999999999998
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,NA,0.7188689245868014
Cc1ccc(cc1)N(C)C,FN,0.8142257188408787
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,TP,0.8978615181124036
CCCC(C(=O)O)CCC,TN,0.8148905268748963
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,NA,1.0000000000000002
CCCC=O,FP,0.9614425568999293
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FN,0.9793959644458365
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,TN,0.9784145298381557
CCOC(C(=O)C(O)O)C,FN,0.7960871408300282
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,TN,0.958376107336763
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,TP,0.9999999999999999
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.9533531293436721
CCOC(=O)CNC(=O)C(Br)(C)C,FP,0.8623856701740805
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,NA,0.8414959628217465
OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],NA,0.0
CCOC(=O)[C@H](Br)C,TP,1.0
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,TP,0.9575357853313424
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,TN,0.925474421922
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,TP,0.9999999999999999
Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,TN,0.8226130938602731
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,TN,0.831742250301751
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,TP,0.9567374555046773
BrCc1c2ccccc2cc2c1cccc2,TP,0.9578695100923241
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,TP,0.9754758115215089
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,FN,0.9574891464063677
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,TP,0.7309640757320774
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,TP,0.8845446128338124
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN,0.9999999999999999
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,TN,0.9679234300643451
CCn1c(N)nc2c1c(C)cc1c2cccn1,TP,0.9273993817656889
OC(=O)c1cccc(c1)C(=O)O,TN,0.7955706137135261
[N-]=[N+]=NCCc1ccccc1,TP,0.8982862196711787
COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,TP,0.7918981012104863
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],TP,0.8751273086033549
Oc1ccc2c(c1)OCO2,TN,0.8611618124478496
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.9758729566191141
OC1OC(=O)C(=C1C)Cl,TP,1.0
Oc1cccc2c1C(=O)c1ccccc1C2=O,TP,0.9227975128681235
COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],TN,0.8356326677178789
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,TN,0.9538146836744686
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,FP,1.0000000000000002
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,TP,0.9603055733345581
CC(=N)S,TN,0.967219207061337
Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,TP,0.929979312757194
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,TP,0.932934245479232
COc1nncc2c1nccc2,TN,0.9541063767701363
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,TP,0.9203920112829045
COC(=O)C(CSCCCl)N,TP,0.8739228217315841
[O-][N+](=O)c1cccc(c1N)O,TN,0.987312112526129
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9921561019856655
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,TP,0.9309084974528334
Nc1ccc(cc1)Sc1ccc(cc1)N,TP,0.9200040411979874
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],TP,0.7684568848395397
c1ccc2c(c1)Sc1c(O2)cccc1,FP,0.8976246354321338
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,TP,0.9636139967235507
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,FP,0.9496085657215879
OCC(=O)CO,FN,0.9595973059002707
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],TP,0.7962593352565831
Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,NA,0.7691637855122114
Cc1cc2ccccc2c2c1c1ccccc1cc2,TP,0.987111808564722
CC(C(=O)NCc1ccc(cc1)Cl)Br,TP,1.0
COC=O,TN,0.9220361797342789
OC(=O)C=C,TN,0.9429883551759707
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FP,0.8648618406327212
Br/C(=C\c1ccccc1)/[N+](=O)[O-],TP,0.8358619699797325
Cc1ccc2c(c1)c(N)sn2,FN,0.8861329101838742
ClCc1c2ccccc2c(c2c1cccc2)C,TP,0.9664333036272714
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,NA,0.0
O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,TP,0.8258649532135001
Cc1ncc(nc1)C,TN,0.8495070439011938
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,TN,0.9232369649774218
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,TN,0.9982259544578536
CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,NA,0.8950741235086642
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,NA,0.0
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,NA,0.0
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN,1.0
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,NA,0.9999999999999999
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,FP,1.0
COP(=O)OC,TP,0.9310103503543814
COCCc1ccc(cc1)OCC(CNC(C)C)O,TN,0.8204131545093355
O1Cc2c(C1)cccc2,FN,0.8521293799068712
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,TP,0.9472193344663639
CCCCCCNCCCCCC,TN,0.9688095891807852
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,TN,0.750419925982364
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,TN,0.9591146716517884
Nc1nc2c(n1C)c(C)cc1c2nccn1,TP,0.9497813222672855
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,TN,0.9217957334141241
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.9775111252577929
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,TN,0.9423275654816767
OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,TP,0.8113327867319778
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,TN,1.0000000000000002
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],TP,0.9432226561688558
Oc1ccc(cc1)c1ccc(cc1)O,FP,0.8550419198773239
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,TP,1.0
CNCCS(=O)(=O)O,FP,0.8583676803693358
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9999999999999999
OC1CCCCC1,TN,0.949335467469266
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,TN,0.9999999999999999
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,FP,0.8972206671643665
OC1C=CC=CC1O,FN,0.9999999999999999
c1ncn[nH]1,TN,0.9627212750820426
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,TN,0.9971681522038013
O=Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.88479835019706
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,TP,0.9308346679811884
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,TP,0.9321739509917317
CC=C,FN,0.929402362871274
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,TN,0.8794527250596678
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,TP,0.9139056482938903
CC(=O)NNC(=O)c1ccccn1,FP,0.7764059126906897
c1ccc2c(c1)[nH]c1c2ccnc1,TP,0.9004064156895436
Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,FP,0.7470530678064203
CC(N(C(C)C)N)C,FN,0.9146187111489913
[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],TP,0.9094378183592124
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,FN,0.717578124065214
O=c1c2ccccc2[nH]c2c1cccc2,FP,0.890552357235394
Nc1ccc(cc1)N=Nc1ccccc1,TP,1.0000000000000002
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,TN,1.0
ClC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.8866343440362436
BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,FP,0.8436942836264067
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,TN,0.9521705895382274
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,FP,0.8630279508781338
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],TP,0.7456533528090905
COc1cc(Cl)nnc1c1ccccc1,NA,0.7153204991678014
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,TP,0.9334206491488084
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,TN,0.9729022906612993
OC(=O)C[C@@H](C(=O)O)Cl,TN,0.948815824573745
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,FN,0.8777006886691447
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,FP,0.8930262149654254
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],TP,0.9741932554127725
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,TN,1.0
CCC(=O)O.[Na+],TN,1.0000000000000002
NC(C(=O)O)C(C)C,TN,0.8658608057049327
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8942349704811563
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,NA,0.0
[O-][N+](=O)c1ccccc1N,TN,0.9237622566493922
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP,0.9273775456395235
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,1.0
CCCCCCCCBr,TN,0.9181396992118693
Nc1cccc(c1C)N.Cl.Cl,TP,1.0
Cc1ccccc1N.Cl,TP,1.0000000000000002
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,TP,0.8943644879341849
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,NA,0.86910024062919
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,TN,0.9344580411838397
CC1=CC(=O)CC(C1)(C)C,TN,0.7842984404726664
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,TN,0.8164783969249191
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9997095216121098
Nc1cc(Cl)c(c(c1)Cl)N,TP,0.8537798185610005
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,TP,0.9149965304432951
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,TN,0.898256628105566
CCCCc1cc(C)cc(c1O)CCCC,TN,0.7682940477834267
CCN1CCN=N1,FN,0.871071949250776
CC(=C)C1CCC2(C(C1)O2)C,TN,0.8980340809587745
CCCCCN(CCCCC)CCCCC,TN,0.9395543033773202
N#N=NCC(C(C(C(CO)O)O)O)O,TP,0.9273939826391971
Fc1cccc2c1ccc1c2cccn1,TP,0.9528506121114774
CC[C@@H](CN)O,TN,0.9278523626188396
CC(CO)Cl,TP,1.0000000000000002
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],TP,0.8990232155057688
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,NA,0.0
OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,TN,0.8972012427540933
COc1ccc(cc1)[N+](=O)[O-],FN,0.9430012317307394
[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],TP,0.8111128488771101
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,TN,0.8875737868652757
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.9825598025446819
CCC[C@H]([C@H](CO)CC)O,TN,0.933172184691409
ClC(=O)c1ccccc1F,TP,0.8243215267715479
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,TP,1.0
O=Cc1c(Cl)cccc1Cl,TN,0.9495976851049436
C1CC2=CC3C(C=C(C1)O2)O3,NA,0.7538504743021899
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,NA,0.0
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,FP,0.8669289407532278
OCNC(=O)C=C,FP,0.8605359495396911
ONc1cc(C)cc(c1)C,TP,0.9081535372078193
Fc1ccccc1C(=O)c1c(C)nn(c1N)C,NA,0.0
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,TP,0.9698901793299691
OC/C=C(\CCC=C(C)C)/C,TN,1.0000000000000002
c1ccc(nc1)c1ccccn1,TP,0.9121591453451471
[O-][N+](=O)c1cccc(c1O)c1ccccc1,FP,0.9434238480588422
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,TP,0.9008266563653886
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,TP,0.907631580584455
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,TP,0.9543460006184684
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8615924784148644
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,TP,0.8548043506776304
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,NA,0.788501768436684
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,FP,0.9518563667839364
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,TN,1.0000000000000002
CCCCCCCCCCCC[C@H]1CO1,TN,0.9887602832965523
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.8838323948517387
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP,1.0000000000000002
CSCC(C(=O)O)N,TN,0.8646293437075818
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,NA,0.7220523784543255
c1ccc2c(c1)ccc1c2nccc1,TP,0.9887533468692377
ClCC(=O)c1ccc(cc1Cl)Cl,FN,0.7697729593807084
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP,0.9641200450931263
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,TN,0.8768992699620409
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,TN,1.0
NCCc1cc(O)c(cc1O)O,TP,0.9054653191230836
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,TP,0.7964218743872804
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,TN,0.8781057534704317
O=NN1CCSCC1,TP,0.8844733931136364
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],TP,0.8888127282828191
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,TP,0.9211849563776925
c1ccc(cc1)C(c1ccccc1)c1ccccc1,TN,0.9365716184736468
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9777901526769431
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP,0.8707647525096599
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,TN,0.9792012092346603
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,TN,1.0
CC(NCC(c1ccc(c(c1)O)O)O)C,TN,0.8586831377434146
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,FN,0.8739744419850908
CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,TN,0.9999999999999999
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,FP,0.9366577325382387
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,TP,1.0
C=Cc1ccc(cc1)[N+](=O)[O-],TP,0.8817411994890902
CC12OOC2(C)c2c(O1)cccc2,TP,0.8982541934572785
CCC(OC)(C)C,TN,0.867404487437881
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,FN,0.9000166746991682
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.9285580050115522
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,NA,0.7571627004664173
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN,0.9747538638206361
O=NN1C[C@H](C)C(=O)NC1=O,TP,0.868134846510466
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,FN,0.984475821836314
OCCCN(N=O)CC,TP,0.8865894594043562
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],TN,0.9390014674737571
NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,NA,0.0
OCCCN=N,FN,0.9349031770536863
CCCN(N=O)CCC,FN,0.9085478333590135
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,TP,0.917697412345036
COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,TP,0.8464298234581356
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,TP,0.9139056482938903
CC(C(=O)NCc1ccccc1)Br,TP,1.0000000000000002
BrCC1=C(Br)C(=O)OC1,TP,0.9553241747370238
Clc1ccc2c(c1)cccc2,TN,0.8723921178290461
Cc1ncc2c(n1)CCC2,TN,0.8020204586541253
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,FP,0.8417134131107324
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.9166349160863898
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,TN,0.8092082476855535
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP,1.0
O=C1CCCC=C1,TN,0.8733719663670233
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,FP,1.0
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,TP,0.8780582105395113
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,FP,0.8808043256949146
CCCCCCOC(=O)C(=C)C,TN,0.9715325369488753
N#N=NCCC(c1ccccc1)c1ccccc1,NA,0.0
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9658688162134031
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,TP,0.9896071098188025
Oc1ccc2c(c1)nccc2,TN,0.9718879196478807
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.8905857645923148
OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,TP,0.7964717918462668
Oc1ccc(c(c1)C)C,FP,0.9169302266512603
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,TN,1.0
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,TP,0.9801142122121655
Clc1cncc(c1)Cl,TN,0.9124045734157081
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,TP,1.0000000000000002
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,TN,0.9685751345012473
O=c1cn[nH]c(=O)[nH]1.NCCO,FN,1.0000000000000002
Oc1cc(Cl)c(cc1Cl)O,TN,0.8474344908055996
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],TP,0.9691827354396747
O=Nc1nccn1C,TP,0.9462748405364134
NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,NA,0.7688155369575281
CN[C@H](Cc1ccccc1)C,TN,0.8319342905657497
Cc1ccc(cc1)NN=NCc1ccccc1,TP,0.9866005468340993
CN1CCC[C@@H]1c1cccnc1,TN,0.7806520834677801
C[n+]1c2ccccc2cc2c1cccc2N,TP,1.0
CCNC(=N)N([N+](=O)[O-])N=O,TP,0.8947496659938381
Oc1ccc(c(c1)C(C)(C)C)O,TN,0.7997080422587381
COCCOCCOCCOC,FN,0.8957496886831786
ClN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,TN,0.7284011587633599
CC(CC(=O)Nc1snc2c1cccc2)C,TN,0.8911340528229171
CC(=O)C(Cl)(Cl)Cl,TP,0.9060679810836624
COC(=O)CCC(=O)OC,TN,0.7302509432552985
O1C2C1c1cscc1-c1c2csc1,TP,1.0
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,TN,1.0
ONc1ccccc1,TP,0.9304392131636909
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,TN,1.0000000000000002
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN,1.0
N[C@@H]1C[C@H]1c1ccccc1,FP,0.8444679965772928
COC(=O)c1ccccc1C(=O)OC,NA,0.0
Clc1ccnc2c1cccc2,TP,0.9959250616504354
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.9731464200504859
ClC(=O)c1ccccc1Cl,TP,0.942837309787936
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FP,0.910544590229057
CCCCCC/C=C\CCCCCCOC(=O)C,TN,0.9662746732887337
ICCc1ccc(cc1)OCc1ccccc1,NA,0.0
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,FN,0.8197923542452209
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,TP,0.9912414400471863
Oc1nnc(c(n1)O)C,TN,0.7777948742983744
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,TP,0.7307818658142303
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],TN,0.7875522261645895
NC1CC(C)(C)N(C(C1)(C)C)O,FN,0.9588905363043099
Cc1cc(C)cc(c1)C,TN,0.7882119003411773
O=C(C(Br)(C)C)Nc1ccccc1,FP,0.8202878508909988
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,TP,1.0
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,TP,0.9750432519660035
NCCNCCNCCNCCN,TP,0.9401557277028597
ON1CN(Cl)CN(C1)Cl.[K+],TN,0.7340885602355045
OC(=O)c1cc(O)c(c(c1)O)O,TN,0.8640666914773006
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,FP,1.0
OO[C@@H]1CCCc2c1cccc2,FN,0.8139301996930884
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,TP,0.9165417972020597
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,TP,0.9999999999999999
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.9294842623127115
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,0.92565027255233
CC(=O)Nc1ccc(cc1)Sc1ccccc1,TP,0.84204381452298
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,TP,0.9926060081103403
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,NA,1.0
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,TN,0.855199070647946
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,TN,0.8921207640673614
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9997862606108311
OC(=O)Cc1c[nH]c2c1cc(O)cc2,TN,0.789056243280948
N#C[Se]Cc1ccccc1,TP,0.7894523123551076
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,0.9639558591846166
CC(CC(C)(C)C)(CC(C)(C)C)S,TN,0.7843098853179903
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,NA,0.8693427936492033
Cn1c2ccccc2c2c1cccc2,TP,0.8870209244907374
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,TP,1.0
Clc1c(Cl)ccc(c1Cl)Cl,TN,0.9295782769518991
CCC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.9161499989358072
NCCNc1cccc2c1cccc2,FN,0.7954233498677808
c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,TP,0.9936015579391296
NC(=O)CBr,FP,0.9465446825753171
Fc1ccc2c(c1)sc(n2)C(=O)C,NA,0.8749896558533575
Cc1cc(O)c(c(=O)o1)C(=O)C,TN,1.0
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],FP,0.9516419080786255
ClC(=O)OCc1ccccc1,FP,0.7283654553346803
CSc1ccc(cc1C)OP(=S)(OC)OC,FP,0.7882682517229525
NC(=O)Nc1cccc2c1nccc2,TN,0.8106719729594444
COc1nsc2c1cccc2OCC1CO1,TP,1.0
CN(NC(=O)CCC(=O)O)C,FP,0.810018482744546
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.8158024607754264
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,TP,0.9802713407279824
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,TN,0.8385232678082153
BrCCOC(=O)CC(C(=O)OCCBr)O,NA,0.9086358146754255
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,TN,0.9165997329235799
CNc1ncnc(c1)Oc1ccc(cc1)N,NA,0.0
O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,NA,0.0
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,FP,0.961940626294769
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,FN,0.9553661281129118
Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,NA,0.7307376434697817
COc1ccc(c(c1)C)N,TP,0.8742138928038697
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,TN,1.0
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],FP,0.8758887474414191
CCc1ccc(cc1)[N+](=O)[O-],FP,0.8767722233883503
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9771238408713545
CN(CCOC(=O)C(=C)C)C,FN,0.8814542351909307
[O-][N+](=O)c1c(O)ccc2c1cccc2,TP,0.9185400275159186
CCCCN(CCCC(=O)O)N=O,TP,0.9654897748059186
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,TP,0.9792946920143859
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,TN,0.9217912424924226
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+],TP,1.0
CNc1ccc2c(c1C)nc(c(n2)C)C,TP,0.8967022727038954
Nc1nc(NC2CC2)nc(n1)N,TN,0.8740363628585011
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,TP,0.9013537203933172
OC(=O)C(Oc1cccc2c1cccc2)C,FP,0.7164270815515253
OCCc1ccc(cc1)N(C)C,NA,0.7154541381229975
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FN,0.9796472815767888
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.9422692330585726
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,TN,0.7507736190359314
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,TN,1.0
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9888890486614565
CCCSC(=O)Cl,FN,0.8068707600393539
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,FN,0.9649783972013875
Clc1ccccn1,FN,0.9007033748025133
c1cc2Cc3c4c2c(c1)ccc4ccc3,TP,0.9156441022380692
CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,TN,0.8122485476350574
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP,0.9733558001358039
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,NA,0.0
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,TN,0.8584992321079212
O=C/C=C(/CCC=C(C)C)\C,TN,1.0
CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,FN,0.7756332814451662
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,TP,0.9609271124369241
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,FP,0.7997617095986439
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,TP,0.9872920762503555
Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.9655662964818649
Cl[C@@H](C=C)CCl,FP,0.9187358921440896
[O-][N+](=O)CC,TN,0.9787411533251787
CCN(C(=O)c1cccc(c1)C)CC,NA,0.8402270819294076
O=NN(C(=N)N[N+](=O)[O-])C,TP,0.8995116093419117
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,FN,0.9999999999999998
Nc1ccc2c(c1)[nH]c1c2cccc1,TP,0.956723221728865
CCCCN(COC(=O)C)N=O,TP,0.9231932717690223
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,TN,0.9289135190890495
CCCCOCC=O,FP,0.9238442404875217