O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN,0.7692307692307693
Oc1ccc(c2c1c(O)c1ccccc1c2O)O,TP,0.75
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,TP,0.5789473684210527
S=C1NCCN1,FN,0.5
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,FN,0.7619047619047619
BrCC=C,NA,0.4
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,TP,0.6363636363636364
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,TN,0.3888888888888889
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,TN,0.68
CCSCCSP(=O)(OC)OC,TN,0.625
N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,TP,0.5
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP,0.6842105263157895
CCCCCCCCO,TN,1.0
COP(=O)(OC)C,TN,0.3
C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,TP,1.0
Oc1ccc(cc1N)S(=O)(=O)O,TN,0.5
N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl,NA,0.375
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP,0.8571428571428571
NC(C(=O)O)CSC(C(Br)Cl)(F)F,FN,0.5
CCCN(CCC)CCC,TN,0.42857142857142855
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,TP,0.32
Oc1cccc(c1)N(C)C,TP,0.5833333333333334
OCC(c1ccc(cc1)NC(=O)N(C)C)C,TN,0.7142857142857143
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],TN,1.0
OCCN(C)C,TN,0.6666666666666666
O=C1OCC1(C)C,TP,0.26666666666666666
O=Nc1[nH]cnc1c1ccccc1,TP,0.5
CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,NA,0.0
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
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,1.0
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,FP,0.6666666666666666
CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,TN,0.47619047619047616
ClCCl,NA,0.0
OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,TN,0.5185185185185185
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,TN,0.4375
ClC(=O)OCc1ccccc1,TN,0.35714285714285715
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,0.6785714285714286
ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,TP,0.7916666666666666
c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,TN,1.0
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP,1.0
ClCc1c2ccccc2c(c2c1cccc2)C,TP,0.75
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,TP,0.47619047619047616
CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,FP,0.5
Oc1[nH]cnc2-c1cnn2,TN,0.25
[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
O=C1CCCN1C,TN,0.3125
OC(=O)CC(C(=O)O)O,TN,1.0
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,0.8260869565217391
CN(CCN(c1ccccn1)Cc1cscc1)C,TN,0.9444444444444444
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,TP,0.7272727272727273
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,TP,0.7857142857142857
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,TP,1.0
O=C1C=CC(=O)C(=C1)C,TN,0.7142857142857143
NC1CC(C)(C)N(C(C1)(C)C)O,FN,0.4444444444444444
O=C(c1ccccc1)/C=C/c1ccccc1,TN,0.8
OC(=O)O,TN,0.6666666666666666
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN,0.6428571428571429
c1ccc(cc1)[Se][Se]c1ccccc1,NA,0.25
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN,0.6666666666666666
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,TP,0.6363636363636364
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,TP,0.7333333333333333
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,TP,1.0
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN,0.5454545454545454
[N-]=[N+]=NCC(C(=O)O)(N)C,TP,0.2857142857142857
N=C(NC(=N)N)NCCc1ccccc1,TN,1.0
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,TN,1.0
Sc1ccccc1,TN,0.3333333333333333
Oc1cc(O)cc(c1)O.O.O,TN,0.75
Cc1cc(cc(c1)C)[N+](=O)[O-],TP,0.6363636363636364
CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,1.0
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,TP,0.8461538461538461
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,TP,0.75
O=C1NC(=O)C(=C(Cl)Cl)C1Cl,TP,0.46153846153846156
CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,TN,0.5294117647058824
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,TN,0.8571428571428571
O=C1NS(=O)(=O)c2c1cccc2C,TN,0.3125
C[N+]1=CC=C(CC1)c1ccccc1,NA,0.23076923076923078
Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9
COc1ccc(cc1)N,TP,0.875
OC(=O)c1cccc2c1OC(O2)(F)F,TN,0.46153846153846156
Cl[C@@H]1CN(C[C@H]1Cl)N=O,TP,0.5
BrCC1=C(Br)C(=O)OC1,TP,0.5
CN1CCC[C@@H]1c1cccnc1,TN,0.35714285714285715
NCC(C)C,TN,0.2857142857142857
BrCc1ccccc1CBr,FP,0.6666666666666666
Nc1nc2c(n1C)ccc1c2ccnc1,TP,0.75
C=CN1CCCC1=O,NA,0.0
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,TN,0.7333333333333333
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,TP,1.0
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,TP,1.0
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,TN,0.6521739130434783
OCC(C(CO)O)O,TN,1.0
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.6875
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.5238095238095238
OCc1ccc(cc1)OC(=O)C,TN,0.5384615384615384
CCCC(=O)Nc1snc2c1ccc(c2)Cl,TN,0.7777777777777778
OC(=O)/C=C/C=C/C(=O)O,TN,0.75
COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,FP,0.6086956521739131
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,TN,0.7692307692307693
O=Cc1ccc2-c1cocc2COC(=O)C,TP,0.7
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP,0.7333333333333333
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],TP,0.6
CC(C[C@H](O)C)C,TN,1.0
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,FP,0.5
O=NN1CCOCC1,TP,0.5
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,TN,0.6363636363636364
Cn1sc(cc1=O)Cl,NA,0.7272727272727273
[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,TP,0.8461538461538461
OCc1ccc(cc1)NNC(=O)C,FN,0.5833333333333334
c1ccc2c(-c3ccccc3C3C2O3)c1,TP,1.0
N#CCCC#N,TN,0.4
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.5217391304347826
[O-][N+](=O)c1cc(ccc1O)c1ccccc1,FP,0.8461538461538461
Cl[Si](Cl)(Cl)Cl,NA,0.0
OC(=O)c1ccccc1,TN,0.8333333333333334
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN,0.6470588235294118
O=C([C@]1(C)OC1)NCc1ccccc1,TP,1.0
CC1=C(C)C(=O)C(=C(C1=O)C)C,TN,0.42857142857142855
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,TP,0.5925925925925926
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,TP,0.5714285714285714
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,TP,1.0
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP,1.0
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP,0.6666666666666666
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP,0.8333333333333334
[O-][N+](=O)c1cc2c(Cl)nsc2cc1,TP,0.7333333333333333
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.5
[O-][N+](=O)c1cc2ccccc2cc1C,FP,0.5714285714285714
OCc1ccc(cc1)NS(=O)(=O)N(C)C,TN,0.42857142857142855
O=c1[nH]cc(cc1Cl)C(F)(F)F,TN,0.5
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8333333333333334
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,NA,0.5294117647058824
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN,0.7916666666666666
C/C(=C\C)/C#N,TN,1.0
COC(=O)c1occ(c1c1ccccc1)c1ccccc1,TN,0.5294117647058824
NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,TN,0.5
Fc1cc2ccccc2c2c1cccn2,TP,0.7142857142857143
CCCCN(C(=O)N)N=O,TP,0.9090909090909091
ClCc1ccccn1,FN,0.5
O=C1C=CC(=O)O1,FP,0.3333333333333333
CCCCCCCCCCCCCCCCN,TN,1.0
Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,TP,0.8571428571428571
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,TP,0.8333333333333334
COC(=O)C1=C(C)C(OC1=O)(C)O,FP,0.375
Oc1ncnc(n1)O,TN,0.3
CN(C(=O)NC)N=O,TP,0.5
CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,FP,0.48
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,FP,0.6
O=C1NCCN1c1nccs1,TP,0.47058823529411764
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],TP,0.9166666666666666
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.7272727272727273
CC(=O)OCc1c2ccccc2cc2c1cccc2,TP,0.9166666666666666
O=C1C=CC(=N#N)C=C1,FN,0.42857142857142855
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,TP,1.0
Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,TN,0.5
CC(=O)NNC(=O)c1ccccn1,TN,0.3125
c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,0.8181818181818182
NCCN1CCNCC1,FP,0.6666666666666666
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,TN,1.0
Cc1ccc2c(c1)nccc2,TP,0.75
CC(OS(=O)(=O)c1ccc(cc1)C)C,FN,0.5384615384615384
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,NA,0.5833333333333334
CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,TP,1.0
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],TN,0.875
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,TN,1.0
NCCNCCNCCNCCN,TP,1.0
Fc1ccc2c(c1F)nccc2,TP,0.6666666666666666
COC(=O)Nc1nc2c([nH]1)cccc2,FN,0.7142857142857143
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.9090909090909091
O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,TP,0.3333333333333333
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,TN,0.85
OCCCN(N=O)CC,TP,0.7272727272727273
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,1.0
Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,NA,0.3548387096774194
[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],FP,0.4666666666666667
C[N+]1(C)CCCCC1.[Cl-],TN,0.75
ClCC(=O)c1ccc(cc1Cl)Cl,FN,0.42857142857142855
CCC12OC2O1,NA,0.0
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,NA,0.3
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,TN,0.375
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,TP,1.0
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,NA,0.25925925925925924
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,TP,0.8
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,0.6206896551724138
Nc1ccc(cc1)S(=O)(=O)O,TN,0.8
ClC(=C(Cl)Cl)Cl,NA,0.0
[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,1.0
C=CCc1ccccc1OCC(CNC(C)C)O,TN,1.0
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.9230769230769231
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,0.7428571428571429
CCOC(C)(C)C,TN,0.375
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,TP,0.8181818181818182
O=C1c2cc3ccccc3cc2-c2c1cccc2,FN,0.7272727272727273
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN,1.0
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,TP,0.55
ClCCN(c1ccc2c(c1)cccc2)CCCl,TP,0.5384615384615384
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,FP,0.7692307692307693
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,TN,0.25
ONC(=O)c1ccccc1,TP,0.7
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,FP,1.0
Nc1ccc(c2c1cccc2)N,TP,1.0
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP,0.7857142857142857
COc1cccc2c1OC1(C2(C)OO1)C,TP,0.6875
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,TP,1.0
COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,TN,0.8620689655172413
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,TN,0.42105263157894735
Nc1ccc(cc1)Sc1ccc(cc1)N,TP,0.8571428571428571
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN,0.6470588235294118
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8888888888888888
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,TP,0.8181818181818182
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,TP,0.8260869565217391
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,TP,0.75
c1ccc(cc1)NN=Nc1ccccc1,TP,1.0
Cc1cccc2c1cccc2,FP,1.0
CCCCO,TN,0.8333333333333334
BrCC#C,NA,0.0
CCCSC(=O)Cl,NA,0.4444444444444444
Nc1cccc2c1cc1ccccc1n2,TP,0.6923076923076923
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,FP,0.5
COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,TN,0.3333333333333333
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,FP,0.5384615384615384
FC(CCc1ccccc1S(=O)(=O)N)(F)F,TN,0.5
Cc1ncc2c(n1)CCC2,NA,0.2727272727272727
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],TP,0.5789473684210527
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,TP,0.625
C1OC(=O)C=C1,FP,0.4
CCCCN(N=O)CCCC,TP,0.875
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,TN,0.9375
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,1.0
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],FN,0.4
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,TP,0.8095238095238095
ON(c1ccccc1)C(=O)C,FP,0.8
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,FP,0.5
Oc1cccc2c1OC(C2O)(C)C,TN,0.5555555555555556
[O-][N+](=O)c1[nH]cnc1c1ccccc1,FN,0.5333333333333333
CNc1ccc2c(c1N)cccn2,FP,0.6
CN=[N+](C)[O-],FN,0.375
Cc1ccc(cc1)c1nc2c(o1)cccc2,TN,0.9285714285714286
C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,FN,0.3333333333333333
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,TN,1.0
COc1cc(Cl)c(cc1Cl)OC,FN,0.375
CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN,0.5882352941176471
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP,1.0
ClCCNCCCl,TP,0.3333333333333333
CC(c1ccccc1)CN=N#N,TP,0.5833333333333334
COc1nsc2c1cccc2[N+](=O)[O-],TP,0.6470588235294118
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,FP,0.6842105263157895
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],TP,0.6521739130434783
CCCC(=O)Cl,TP,0.5555555555555556
ClC(Br)Br,NA,0.0
NC(=O)c1cnccn1,TN,0.25
Clc1ccc(cc1)c1nc2c(o1)cccc2,TN,0.9285714285714286
CCNc1snc2c1cccc2,TN,0.6428571428571429
CC(CNCC(C)C)C,FP,0.2857142857142857
Oc1nc2c(C)cccc2nc1O,TP,0.375
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.75
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
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],FP,0.5714285714285714
C/C=C/C1OC(=O)C=CC1O,FP,0.25
Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
c1cnc2c(c1)ccc1c2cccn1,TP,0.7272727272727273
COC12OOC2(C)Oc2c1cccc2,TP,0.3888888888888889
N#CCc1cn(c2c1cccc2)N=O,TP,0.47368421052631576
CC(=O)c1ccccc1,TN,0.6666666666666666
ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP,0.6923076923076923
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],TN,1.0
CC(=O)OCN(N=O)CCCl,TP,0.6428571428571429
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,TP,0.8461538461538461
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,TN,0.75
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.9090909090909091
NCC1(C)CC(N)CC(C1)(C)C,NA,1.0
COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,NA,0.23333333333333334
Oc1ccc2c(c1N)cccc2,TN,0.9
OC[C@@H](CCl)O,TP,0.42857142857142855
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8571428571428571
OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,FP,0.47368421052631576
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,TP,0.5833333333333334
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,TN,0.8
[N-]=[N+]=NC[C@H](C(=O)O)N,TP,0.5454545454545454
Fc1ccccn1,TP,0.5
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.42105263157894735
CCCCCCCCn1sccc1=O,TN,0.29411764705882354
[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,TP,0.6666666666666666
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.8
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,TN,0.7272727272727273
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,TP,1.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,TP,0.7222222222222222
[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,TP,0.8461538461538461
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,FN,0.6111111111111112
OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,FP,1.0
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.7272727272727273
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,FP,0.3157894736842105
OC(COc1cccc2c1C=CC2)CNC(C)C,TN,0.5714285714285714
P,NA,0.5
Nc1c(C)n(n(c1=O)c1ccccc1)C,FP,0.6666666666666666
N#CCCNCCC#N,TN,0.42857142857142855
Nc1cccc2c1c(N)ccc2,TP,0.75
Clc1cccc(n1)C(Cl)(Cl)Cl,FN,0.4
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.6875
Brc1c(C)c(Br)c(c(c1Br)Br)Br,TN,0.6666666666666666
OCCc1cn(c2c1cccc2)N=O,TP,0.5555555555555556
C/C=C/c1cc(OC)ccc1OC,TN,0.75
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.9090909090909091
ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,TP,1.0
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,FP,0.36363636363636365
COC=O,NA,0.0
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,TN,0.625
C/C(=C\C)/CCl,NA,0.2222222222222222
Nc1ccc(c(c1)O)C,TP,0.5833333333333334
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,TP,1.0
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,TN,0.7142857142857143
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,TP,0.35714285714285715
CO,NA,0.0
CSc1nnc(c(=O)n1N)C(C)(C)C,NA,0.29411764705882354
FC(C(F)(F)F)C(F)(F)F,NA,0.42857142857142855
c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,TP,1.0
O=NN(c1ncn(c1C(=O)NC)C)C,FP,0.5789473684210527
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,TP,0.9
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,TP,0.5714285714285714
O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,TP,0.36363636363636365
O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,TN,1.0
OC[C@H](COP(=O)(O)O)O.[K+].[K+],TN,0.2727272727272727
[O-][N+](=O)c1cccc(c1C)N,TP,0.8
N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,TN,0.48
C1CCO1,FN,0.5
CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],FP,1.0
OC1c2ccccc2Oc2c1cccc2,FN,0.3333333333333333
C[n+]1c2ccccc2cc2c1cccc2N,TP,0.9230769230769231
C1CCSCS1,NA,0.0
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,TP,0.6818181818181818
OCCN(c1ccc(cc1)C)CCO,TP,0.75
ClC(=O)c1ccccc1,TP,0.8333333333333334
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,TP,0.7368421052631579
OC(=O)CCN=N#N,TP,0.36363636363636365
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.6428571428571429
OCc1ccnc2c1cccc2,FP,0.6153846153846154
OCC(=O)Nc1c(CC)cccc1CC,FN,0.6153846153846154
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,FP,0.9
Clc1ccc(c(c1)[N+](=O)[O-])N,TP,1.0
NC(=O)Cc1cccc2c1cccc2,FP,0.42857142857142855
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,TP,1.0
ON1c2ccccc2C(=O)C1(C)c1ccccc1,TN,1.0
OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,TN,0.7619047619047619
O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,FN,0.23076923076923078
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,FN,0.6666666666666666
n1ccc2c(c1)cnnc2,TN,0.5833333333333334
CCC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.7058823529411765
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,TP,1.0
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],TN,0.8571428571428571
CCOCCOCCOCC,TN,1.0
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,FP,0.8333333333333334
Cc1ccccc1,TN,0.8
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,TN,1.0
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,TN,0.47368421052631576
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,FP,0.8125
[O-][N+](=O)c1nc[nH]c1c1ccccc1,FN,0.5333333333333333
[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,TP,0.5714285714285714
BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,TP,0.7
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,TP,0.6666666666666666
Fc1ccc(c2c1ccc1c2nccc1)F,TP,0.7692307692307693
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],TP,1.0
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,TP,0.7
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,TP,0.3333333333333333
CC1(CO1)C(=O)N,TP,0.4166666666666667
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,TP,1.0
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,TP,1.0
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.7058823529411765
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
COc1cc2cccnc2c(c1)[N+](=O)[O-],TP,0.5882352941176471
CCC1OC1c1ccccc1,FP,0.5
Clc1cccc2c1c1ccccc1o2,FP,0.6666666666666666
N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,TP,0.7058823529411765
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,FP,0.5384615384615384
CCOC(=O)C(=C)C,TN,0.6666666666666666
ClCc1ccc(cc1)[N+](=O)[O-],TP,0.8181818181818182
CC(=CCC1CCCC1=O)C,TN,0.3333333333333333
ONc1ccc(cc1C)C,TP,0.7
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,1.0
O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,TP,1.0
Clc1cccc(c1)[N+](=O)[O-],FP,0.8
c1cnc2c(c1)C1OC1CC2,TN,0.5
OC(=O)COc1ccc2c(c1)cccc2,FP,0.7
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,TN,0.5
OCC(=O)CO,NA,0.0
C1CC2CCc3c(C42C(C1)O4)cccc3,TN,0.4444444444444444
Nc1ccc(c(c1)O)[N+](=O)[O-],TP,0.75
O1CC1Oc1ccccc1,FN,0.5
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,TP,0.9444444444444444
CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,TN,1.0
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,TN,0.625
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,TP,0.7692307692307693
C1CC[C@@H]2[C@@H](C1)CCCC2,TN,0.4
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,FN,1.0
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.9
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,0.2727272727272727
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,1.0
Clc1ccc(cc1)CC1OC1,TP,1.0
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8461538461538461
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,TN,0.34615384615384615
Fc1c(F)c(F)c(c(c1Cl)F)Cl,TN,0.8333333333333334
C=CCOc1ccccc1OCC(CNC(C)C)O,TN,1.0
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,TP,1.0
N#Cc1ccc2c(c1)nc([nH]2)N,TP,0.6428571428571429
O=NN1CCO[C@H](C1)O,TP,1.0
Cc1ccc(c(c1)O)N,TP,0.6363636363636364
On1nnc2c1cccc2.O,TN,0.8888888888888888
O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FP,0.6428571428571429
OCc1ccc(cc1)F,TN,0.5
Cc1c(N)cccc1N=Nc1cccc(c1C)N,TP,0.5714285714285714
CC(Br)C,TP,0.3333333333333333
CC[C@@H](CN)O,FP,0.375
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN,0.75
COc1cc(ccc1O)C[C@H]1CO1,TP,1.0
Clc1cnc2c(c1C)cccc2,FP,0.5
CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,TP,0.3181818181818182
ClCC=O,NA,0.0
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,0.9024390243902439
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,TP,0.6470588235294118
CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,TN,0.3333333333333333
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.5333333333333333
COC(=O)CC(=O)OC,TN,0.4444444444444444
O=C/C(=C\c1ccccc1)/C,TN,1.0
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,FP,0.75
NNC(=O)N,FP,0.3333333333333333
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,TN,1.0
CCCCCCCCCCCCCC=C,TN,1.0
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,TN,0.75
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,TN,0.8095238095238095
BrCC(CBr)Br,TP,0.5
CC(Cc1nccs1)C,NA,0.0
Nc1ccc(cc1C)c1ccc(c(c1)C)N,TP,0.6666666666666666
ClC(C[C@@H]1OC1)(Cl)Cl,TP,0.42857142857142855
C[C@H](C(=O)N)Br,TP,1.0
O=C1C=CC(=O)C(=C1)Cl,TN,0.42857142857142855
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,TN,1.0
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,TP,0.6111111111111112
COc1ccc(cc1N)N,TP,0.75
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,TN,1.0
Br/C(=C\c1ccccc1)/[N+](=O)[O-],TP,0.4166666666666667
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,0.6086956521739131
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,FN,0.6428571428571429
OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,FN,0.6818181818181818
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,TP,1.0
ON1C(C)(C)CC(C1(C)C)C(=O)N,TN,1.0
[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,TN,0.3333333333333333
CC(CN(CC(C)C)CC(C)C)C,FP,0.2857142857142857
NC(=O)C=C,TN,0.375
C=CC(=C)CCC=C(C)C,TN,0.36363636363636365
CC1=NNC(=O)N(C1)N=Cc1cccnc1,TN,0.2631578947368421
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,NA,0.21428571428571427
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,TN,0.5263157894736842
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,TN,0.25
CC(=O)c1ccc(s1)[N+](=O)[O-],TP,0.25
Clc1ccc2c(n1)cccc2,FP,0.45454545454545453
BrC(C1=C(Cl)C(=O)OC1O)Br,TP,0.5833333333333334
CC(OC(=O)Cc1ccccc1)C,TN,0.5
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,1.0
OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,TN,0.8095238095238095
OC(=O)CC[C@@H](C(=O)O)N.[Na+],TN,0.875
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,FN,0.6956521739130435
CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,FP,0.4117647058823529
CC(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.6428571428571429
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,TP,0.42857142857142855
COc1nc(NC(=O)N)nc(c1)OC,TN,0.8333333333333334
COC1=CC(=O)C=CC1=O,TN,0.46153846153846156
O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,TN,0.46153846153846156
Oc1ccc2c(c1)cc[nH]2,TN,0.8181818181818182
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,TP,0.5185185185185185
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,TP,0.75
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,TP,0.7142857142857143
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,0.7333333333333333
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,NA,0.0
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,TP,0.6923076923076923
Fc1cnc2c(c1)c(F)ccc2,FP,0.6153846153846154
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,TP,0.6923076923076923
Nc1ccc(cc1)/C=C/c1ccccc1,TP,0.875
Clc1cc2ccccc2c2c1cccc2,TP,1.0
N#[N+]c1ccc(cc1)[N+](=O)[O-],TP,0.5555555555555556
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,TN,0.26666666666666666
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,TN,1.0
OC(=O)C/C(=C/C(=O)O)/C(=O)O,TN,1.0
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,TN,0.5416666666666666
CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,TN,0.9473684210526315
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,TP,1.0
OC(=O)COc1ccc(cc1Cl)Cl.[Na+],TN,0.9166666666666666
Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8
OCC(CO)O,TN,0.6
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN,0.8076923076923077
CC[C@H](OS(=O)(=O)C)C,TP,1.0
Clc1nncc2c1cccn2,FP,0.5384615384615384
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,FP,0.5384615384615384
c1ccc2c(c1)ccc1c2ccc2c1ccnc2,TP,0.9
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,TN,0.6190476190476191
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP,1.0
OC(=O)c1ccccc1N,FP,0.6666666666666666
O=C/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.6
CCCCCCC=C,TN,1.0
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,FP,0.65
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,TP,0.8260869565217391
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,TP,0.7368421052631579
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,TP,0.9166666666666666
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,TP,0.75
CCCCCCCCCCCCCCCCCC1=NCCN1CCO,TN,0.26666666666666666
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,TP,0.42857142857142855
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,TN,0.3333333333333333
ClCCN(P(=O)(OCCC(=O)O)N)CCCl,TP,1.0
CCCCCCCC1CCC(=O)O1,TN,1.0
Nc1ccc(cc1)/N=N/c1ccc(cc1)N,TP,1.0
CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,TP,0.631578947368421
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.75
NCCCN(CC)CC,TN,0.625
COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.68
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN,1.0
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,TP,0.9565217391304348
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,NA,1.0
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,TP,1.0
Cc1ccc2c(n1)cccc2,TP,0.45454545454545453
CNC[C@H](c1cccc(c1)O)O,TN,0.9230769230769231
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,TP,0.7083333333333334
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,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,NA,0.4594594594594595
Nc1ccccc1c1ccccc1.Cl,TP,0.875
COC(CCOC(=O)C)C,TN,0.4166666666666667
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,TN,0.5909090909090909
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,TN,0.625
Nc1nc(nc(n1)O)NC(C)(C)C,TN,0.6363636363636364
CCC1(C)CO1,TN,0.3333333333333333
O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,TP,0.5
OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,FN,0.7619047619047619
Clc1cncc(c1)Cl,TN,0.5
c1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.8
Cc1ccccc1Br,TN,0.5
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,FP,0.5833333333333334
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,TN,1.0
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,TP,0.6153846153846154
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,TN,0.48
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,FN,0.3125
COCCO,TN,0.8333333333333334
CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,TP,0.7037037037037037
C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,TN,0.375
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,TP,0.7058823529411765
N#CC(Cl)(Cl)Cl,NA,0.0
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,TP,1.0
CO[P@](=O)(NC(=O)C)SC,NA,1.0
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,TP,1.0
c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.8181818181818182
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,TP,0.7142857142857143
OCc1ccc(cc1)C(F)(F)F,TN,0.5
CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,1.0
O=C1CCCCCCCCCCCC(=O)OCCO1,TN,0.6666666666666666
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],TP,0.6428571428571429
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,1.0
O/N=C(/c1cc(O)c(c(c1)O)O)\N,TP,0.7272727272727273
OCC(Cl)(Cl)Cl,NA,0.0
Cl/C=C(/C(Cl)Cl)\Cl,TP,1.0
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,NA,1.0
CCCOO,FN,0.2857142857142857
CCOC(=O)C(=C)C#N,TN,0.5833333333333334
CCOc1ccc(cc1N)NC(=O)C,TP,0.6666666666666666
CN1CN(C)CSC1=S,NA,0.0
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,FP,1.0
CC(C#N)O,NA,0.0
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,TP,0.5714285714285714
CCOC(=O)CC(O)C,TN,0.4166666666666667
COc1c2cc(OC)ccc2nc2c1cco2,TP,0.7647058823529411
OS(=O)(=O)O.OC[P+](CO)(CO)CO,FP,0.5
Nc1ccccc1S,TP,0.5
O=NN(C(=O)N)C[Si](C)(C)C,TP,0.45454545454545453
Nc1ccc(cc1O)c1ccc(c(c1)O)N,TP,0.5
ClCCC(CBr)Br,FP,0.4444444444444444
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,TP,0.75
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,TP,0.9090909090909091
CCCCN(CCCC)CCCC,TN,0.8333333333333334
NC(C(=O)O)CS/C=C/Cl,FN,1.0
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,TN,0.6
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,0.3
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN,0.7037037037037037
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP,1.0
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,TP,0.7
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,FN,0.6
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,TP,1.0
Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,TP,0.875
O=C(OC(C)(C)C)CN=N#N,TP,0.35294117647058826
[O-][N+](=O)C,FP,0.3333333333333333
O=CNc1ccc2-c3c(Cc2c1)cccc3,TP,0.5625
OC(=O)c1ccc(cc1)Cl,TN,0.7777777777777778
O=NN(Cc1ccc(cc1)Cl)C,TP,0.6363636363636364
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,FP,0.8571428571428571
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,0.7142857142857143
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,TP,0.5882352941176471
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,TN,1.0
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,TN,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,0.9473684210526315
Cc1cc(C)cc(c1)N,FN,0.7142857142857143
BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,NA,1.0
FC(C(F)(F)F)F,NA,0.25
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,NA,1.0
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,FP,1.0
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.75
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0
OC(=O)Cc1ccc(cc1)NC(=O)C,TN,0.5384615384615384
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,FN,0.6153846153846154
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.5555555555555556
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP,1.0
Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,TN,0.3333333333333333
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,TP,0.6363636363636364
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,TP,1.0
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,TP,1.0
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,TP,0.5625
CCOC(=O)CNC(=O)C=[N+]=[N-],FN,0.375
CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,TN,0.4375
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,TN,0.9166666666666666
Cc1ccc2c(c1)cccc2C,FP,0.9
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,1.0
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,TN,0.4
CC(O)(C)C,NA,0.25
COc1cc(ccc1N)c1ccc(c(c1)OC)N,TP,0.9
OC(=O)Cc1cccc2c1cccc2,FP,0.9
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,TP,0.7142857142857143
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN,0.7692307692307693
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,TP,0.9411764705882353
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,TP,0.7083333333333334
CCOC(=O)OCC,TN,0.5714285714285714
C=CCNCC=C,TN,0.3333333333333333
O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,NA,0.0
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,TP,0.6818181818181818
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,NA,0.9285714285714286
Clc1ccc(cn1)Cl,TN,0.38461538461538464
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,TN,0.6470588235294118
OCC(COP(=O)(O)O)O,TN,0.3
ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,TP,0.8235294117647058
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,TN,0.4074074074074074
C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP,1.0
OOC(C)(C)C,FN,0.4
C[N+](CC1OC1)(C)C,TP,0.2857142857142857
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,0.9545454545454546
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN,0.625
COC(=O)CCl,TN,0.4444444444444444
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,TN,0.5
Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,TP,0.5
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,1.0
CCOc1ccccc1[N+](=O)[O-],FN,0.6428571428571429
CC(=O)Nc1ccc(cc1)Oc1ccccc1,TP,0.9
COC(=O)C=C,TN,0.5
Nc1ccc(c2c1cccc2)S(=O)(=O)O,TN,0.6
CNS(=O)(=O)c1ccc(cc1)NC(=O)C,TN,0.6428571428571429
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN,1.0
C=C[C@H](c1ccc2c(c1)OCO2)O,TN,0.5625
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,TN,0.7142857142857143
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN,1.0
COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,FP,0.32
O=C(c1cccc2c1nccc2)OCc1ccccc1,TN,0.6666666666666666
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,0.3
CC(=O)c1ccc([nH]1)[N+](=O)[O-],TP,0.35714285714285715
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,TN,0.2916666666666667
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,TP,1.0
O=C=Nc1ccc(c(c1)N=C=O)C,TP,0.5
C/C=C/c1cc(OC)c(cc1OC)OC,TP,1.0
OC(=O)Cc1ccccc1Cl,TN,0.5454545454545454
COC(=O)c1ccccc1O,FN,0.5833333333333334
CCCCC/C(=C\c1ccccc1)/C=O,TN,1.0
NC(=O)c1ccccc1,TN,0.7142857142857143
COc1ccc(cc1)CNC(=O)C(Br)C,TP,1.0
O=C1NS(=O)(=O)c2c1cccc2,TN,0.3157894736842105
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,TN,0.75
COP(=O)(O)O,TN,0.6666666666666666
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,FP,0.6896551724137931
O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,TP,0.85
CCCN=NC(OO)(C)C,TP,0.7272727272727273
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.8181818181818182
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN,0.3
OCCC#N,TN,0.2857142857142857
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,TP,0.6363636363636364
CNC(=O)O/N=C\C(SC)(C)C,TN,1.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,TP,0.7222222222222222
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,TP,1.0
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP,1.0
[O-][N+](=O)c1cccc(c1N)N,TP,0.8888888888888888
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,TN,0.5294117647058824
ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,TN,0.4444444444444444
CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,TN,0.391304347826087
Fc1ccc2c(c1)c1ncccc1cc2,TP,0.6428571428571429
O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,NA,0.45454545454545453
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,TN,1.0
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,0.39473684210526316
Nc1cccc(c1)[N+](=O)[O-],TP,0.7777777777777778
CC[C@@H](NCCN[C@@H](CO)CC)CO,TN,0.875
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,TP,0.34375
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.5
Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN,0.6363636363636364
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN,1.0
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.8235294117647058
CCN(C#N)N=O,NA,0.4444444444444444
OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,TP,1.0
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,TN,0.8888888888888888
Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,TP,1.0
CCN=NC(OO)(C)C,FP,0.5
Nc1ccc(cc1)Cl.Cl,TP,0.8571428571428571
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.5294117647058824
ICC[C@@H]1OC[C@H](O1)CO,TP,0.42857142857142855
C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,FP,0.5
COc1ccc(cc1N)[N+](=O)[O-],TP,0.7692307692307693
[O-][N+]1(C)CCC(=CC1)c1ccccc1,TN,0.23529411764705882
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,1.0
CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,TP,0.7368421052631579
O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,TN,0.3181818181818182
Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,1.0
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,TN,0.72
BrCCCCCBr,TP,0.75
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP,0.7407407407407407
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN,0.6
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
Clc1cc(N)c(c(c1)S(=O)(=O)O)O,TN,0.4444444444444444
CCOC(=O)c1ccccc1N,TN,0.6428571428571429
c1ccc(cc1)Cc1ccccc1OCC1CO1,TP,0.7692307692307693
CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,TP,0.625
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],NA,0.0
ONc1ccc(cc1)N=Nc1ccccc1,TP,1.0
Cc1ccccc1Cl,TN,0.5
CC[n+]1c2ccccc2nc2c1cccc2,TP,0.5714285714285714
BrN1C(=O)CCC1=O,NA,0.25
O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,TN,1.0
Sc1nc2c(s1)cccc2,TN,0.6363636363636364
Cc1cnc2c(n1)cccc2,FP,0.5
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,TP,0.6842105263157895
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,1.0
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,TN,0.7419354838709677
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],FN,0.9333333333333333
BrCc1ccc(cc1)CBr,TN,0.8
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,TN,0.9523809523809523
OC(=O)CP(=O)(O)C,TN,0.36363636363636365
OCCNC(=O)[C@H](O)C,TP,1.0
OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,TN,1.0
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP,1.0
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,FP,0.75
[O-][N+](=O)c1ccc(c2c1cccc2)C,TP,1.0
Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,TP,0.7222222222222222
OCC=C(CCC=C(C)C)C,TN,1.0
Clc1ccccc1Cl,TN,0.8
O=Cc1c(Cl)cccc1Cl,TN,0.6666666666666666
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],TN,0.8
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,FP,0.6086956521739131
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,FP,0.5
BrC(C(=O)O)Br,NA,0.0
Cc1ccc2c(-c3ccccc3C2C)c1,TP,0.8181818181818182
c1cc2cccc3c2c(c1)CC3,FP,0.5454545454545454
C=C,NA,0.0
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,TP,0.782608695652174
C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN,0.8260869565217391
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,TN,1.0
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,TP,0.631578947368421
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,FN,0.3333333333333333
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,FP,0.2413793103448276
ONC(=O)c1ccccc1O,FN,0.5833333333333334
Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,TN,0.8571428571428571
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP,1.0
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)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
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP,0.7142857142857143
CCCCOO,FN,0.5
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,TN,0.9375
OC(=O)C(Cl)(Cl)Cl.[Na+],TN,0.8
NC(C(=O)OC(C)(C)C)CN=N#N,TP,0.5714285714285714
[C-]#[O+],NA,0.0
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,0.9629629629629629
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,TN,1.0
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.7727272727272727
Cc1nccnc1C,TN,0.42857142857142855
[O-][N+](=O)c1ccc2c(c1C)cccc2,TP,0.6
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,TN,1.0
OCC1OC(CC1O)n1cc(O)c(nc1=O)N,TN,1.0
C1C2SCC=CN2C1=O,NA,0.0
O/N=C/1\C=C/C(=N/O)/C=C1,NA,0.0
O=CCCN(C(=O)OCC)N=O,TP,0.5714285714285714
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,TP,0.6666666666666666
O=NN1CCC[C@@H](C1)O,TP,0.7
O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,NA,0.3076923076923077
CC(Nc1snc2c1cccc2)C,TN,0.7142857142857143
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,0.8529411764705882
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,TN,0.8076923076923077
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,1.0
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,TN,0.5714285714285714
C([C@@H]1OC1)C[C@@H]1OC1,FN,1.0
CC(Cc1ccc(cc1)C(=O)C)C,TN,0.35714285714285715
Fc1cnc2c(c1)ccc1c2cc(F)cn1,TN,0.8461538461538461
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,FN,0.48148148148148145
CCc1c2ccccc2cc2c1c1ccccc1cc2,TN,0.9
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],TP,0.625
[O-][N+](=O)[CH-]CCCC,TN,0.6666666666666666
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,TP,1.0
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,TP,0.9444444444444444
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+],FN,0.5483870967741935
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,FP,0.46153846153846156
CC(OC1OC(=O)C(=C1Cl)Cl)C,TP,0.5384615384615384
CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,TN,0.45454545454545453
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,TN,0.85
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,NA,0.2777777777777778
OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,TN,0.4375
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,TP,0.6666666666666666
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,TN,1.0
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.782608695652174
CCCCCCCCCCCC(=O)NCCO,TN,0.6666666666666666
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,FP,1.0
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,FP,0.42105263157894735
Nc1cccc(c1)c1ccccc1,TP,1.0
c1ccc2c(c1)Oc1c(O2)cccc1,TN,0.6
NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,TN,0.4090909090909091
C=CCOC(=O)CC(C)C,TN,0.45454545454545453
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,FN,1.0
CCN(C(=S)SSC(=S)N(CC)CC)CC,TN,0.375
O=C(c1ccccc1N)OCCc1ccccc1,TN,0.5625
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,TP,0.875
C1CCCCC[C@H]2[C@H](CCCC1)O2,TN,1.0
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,TN,0.7272727272727273
OCCn1c(C)ncc1[N+](=O)[O-],TP,0.6666666666666666
FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,TN,0.2857142857142857
OC(=O)/C=C/c1c[nH]cn1,TN,0.25
[O-][N+](=O)c1cc(N)c(c(c1)N)C,TP,0.9
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,TN,0.631578947368421
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,FN,0.5625
OC1CC=Cc2c1nccc2,TN,0.5333333333333333
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,TN,1.0
CCCCSCC[C@@H](C(=O)O)N,TN,1.0
O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,TP,0.35714285714285715
CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,TP,0.5
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,TP,0.8888888888888888
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,TP,0.6363636363636364
CCNc1cc2oc(=O)cc(c2cc1C)C,TN,0.5789473684210527
NC(=O)N(c1ccccc1)c1ccccc1,TN,0.6363636363636364
ClC/C=C/Cl,TP,1.0
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.8571428571428571
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,FP,0.72
COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.45454545454545453
CCOC(=O)CCl,TN,0.4444444444444444
OCCC(C)C,TN,0.36363636363636365
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,TN,0.8888888888888888
ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,TP,0.7
[O-][N+](=O)c1ccccc1c1ccccc1,FP,1.0
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-],TN,0.9629629629629629
OC1OC(=O)C(=C1Cl)Cl,TP,1.0
O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.8235294117647058
ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,TP,0.625
ClC([C@H]1OC1)(Cl)Cl,TP,0.375
Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP,0.5833333333333334
CCCOS(=O)(=O)C,TP,0.6666666666666666
[O-][N+](=O)c1ccccc1[N+](=O)[O-],TP,0.75
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,FP,1.0
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,FN,0.631578947368421
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.75
OC(=O)C(Cl)(Cl)Cl,NA,0.8
O=C1C=C(O)C(=O)c2c1cccc2,TP,1.0
O[C@@H]1OC(=O)C(=C1C)Cl,TP,1.0
NCCCN,TN,0.6
NC(C(=O)O)CSCCCl,TP,1.0
CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,TN,0.6842105263157895
Clc1cc(Cl)c(c(c1Cl)O)Cl,TN,0.75
N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,FN,0.4117647058823529
Clc1cccc(c1)NC(=O)N(C)C,TN,0.8333333333333334
CCCCCCCCC=O,TN,0.8571428571428571
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,TN,0.2857142857142857
CCOS(=O)(=O)C,TP,0.5
[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP,0.6428571428571429
O=C1CCc2c1c1c(cc2)ccc2c1cccc2,FP,0.8461538461538461
OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],TP,0.5555555555555556
Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,TP,0.6666666666666666
[O-][N+](=O)CC,FP,0.375
Nc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.5
Cc1ccc(o1)C,TN,0.42857142857142855
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],TP,0.5
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,TN,1.0
OC(=O)C=C,TN,0.4
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FN,0.75
NC(=S(=O)=O)N,NA,0.0
COc1cc(ccc1O)CC1CO1,TP,1.0
c1ccc2c(c1)nccc2,TP,0.875
OC(=O)[C@H](O)C,TN,0.5
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,TP,0.6190476190476191
CN(C#N)C,NA,0.0
OC(=O)Cc1ccccc1[N+](=O)[O-],FN,0.6428571428571429
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,TN,0.6
OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O,TN,0.7727272727272727
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN,1.0
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,TN,0.6296296296296297
OCC1OC(CC1O)n1cnc2c1ncnc2N,FP,1.0
c1scc(n1)c1nc2c([nH]1)cccc2,FP,0.25
NC(=O)c1c(Cl)cccc1Cl,TN,0.5833333333333334
CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,TP,1.0
Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,TN,0.7
OC(=O)c1cccnc1,TN,0.45454545454545453
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,1.0
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,TP,1.0
O=C1CCC(N1C)c1cccnc1,TN,1.0
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,FP,0.43478260869565216
OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,TN,1.0
OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.7916666666666666
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,TN,1.0
CCN=C=S,FP,0.3
N[C@@H](C(=O)O)Cc1ccccc1,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,1.0
OC(=O)CC[C@@H](C(=O)O)N,TN,0.875
CN1CCC(=CC1)c1ccccc1,TN,0.23529411764705882
FC(C(C(F)(F)F)F)F,TN,0.42857142857142855
OC[C@H](CN(C[C@H](O)C)N=O)O,TP,0.7
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
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,TP,0.5
CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,FP,0.3448275862068966
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN,0.5357142857142857
O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,FN,0.5
CN(c1ccc(cc1)N)C,TP,0.6666666666666666
BrCC(=O)Nc1ccc(cc1)C,TN,0.6363636363636364
Oc1cc2ccccc2c2c1c1ccccc1cc2,FP,0.7777777777777778
O=Cc1cccc(c1)Cl,TN,0.7777777777777778
[O-][N+](=O)c1ccccc1Nc1ccccc1,FP,0.5714285714285714
CCN(c1ccccc1)N=O,FP,0.5
CC(C#N)C=C,NA,0.0
OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP,1.0
N#CCNC(=O)c1cnccc1C(F)(F)F,TN,0.5625
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.5789473684210527
CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,TN,0.25
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.6818181818181818
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,TP,1.0
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP,0.5714285714285714
COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],FP,0.6842105263157895
ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.8888888888888888
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,TP,0.5454545454545454
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN,0.6785714285714286
N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP,1.0
CN(CCCN1c2ccccc2CCc2c1cccc2)C,TN,0.6
c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,TP,0.8181818181818182
O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,TN,0.36363636363636365
O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,TP,0.6875
OC1C2OC2c2c(C1O)ccc1c2cccn1,FP,1.0
Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,TP,1.0
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP,0.6666666666666666
O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP,0.8
[O-][N+](=O)c1cc(ccc1C)C(=O)O,TP,0.7142857142857143
CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.75
ClCc1cnc(nc1Cl)Cl,NA,0.0
Cc1cnc(c(n1)C)C,TN,0.6666666666666666
O=NN(CC(=O)O)CC(=O)O,TP,0.5
O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,TP,0.375
Cn1c(N)nc2c1cc(cn2)c1ccccc1,TP,0.6666666666666666
COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,TN,0.6666666666666666
NCc1cccc(c1)CN,TN,0.375
[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],TP,1.0
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,TP,0.6428571428571429
CC1CCN(CC1)N=O,TP,0.5
[O-][N+](=O)c1ccccc1[O-].[Na+],FP,0.5833333333333334
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,TN,0.8620689655172413
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,TP,0.5384615384615384
COc1ccc(cc1N)C,TP,0.5833333333333334
[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,FN,0.7777777777777778
C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,TP,0.4166666666666667
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,TN,0.9285714285714286
OCCOc1cc(Cl)c(cc1Cl)Cl,TN,0.42857142857142855
O=C(C(=C)C)OCCOC(=O)C(=C)C,TN,0.7777777777777778
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,TN,1.0
CC(CC(=O)C)C,TN,0.5714285714285714
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,TN,1.0
Clc1ccc(c(c1)Cc1ccccc1)O,FP,0.75
CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.55
O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],TP,0.6111111111111112
ONc1ccc(c(c1)C)C,TP,0.7
OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,TP,0.5
Clc1ccc2c(c1)c(N)sn2,TP,0.6923076923076923
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,TP,0.9090909090909091
Clc1cccc2c1cc1ccccc1c2,FP,0.875
COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,TP,0.6666666666666666
CC12OC1C1CCCCC1c1c2cccc1,TN,0.4444444444444444
c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,TP,0.875
C[C@H](COC[C@H](O)C)O,TN,0.5
Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,TN,0.45454545454545453
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,TN,0.6428571428571429
Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,TP,0.7333333333333333
OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,FP,0.6111111111111112
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,TN,1.0
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,TP,0.75
Cc1cccc2c1-c1ccccc1C2C,TP,1.0
CC[N+](=NC)[O-],TN,0.4444444444444444
CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,FN,0.7272727272727273
[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],FP,1.0
CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,FP,0.37037037037037035
O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,TN,1.0
OCC(C1OC(=O)C(=C1O)O)O,TN,1.0
COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.7368421052631579
Nc1ccccc1SCSc1ccccc1N,TP,0.6
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],TP,0.5714285714285714
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,TP,0.7222222222222222
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,TP,0.6896551724137931
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,FP,0.53125
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,FP,0.7
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,TP,0.6521739130434783
COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP,1.0
OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,TN,0.5
OCC(Cc1ccccc1)CN=N#N,TP,0.3333333333333333
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],TP,0.6086956521739131
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,TP,0.9696969696969697
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,1.0
ClCCN(c1ccc(cc1)C)CCCl,FP,0.5
Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,TP,0.3888888888888889
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,1.0
CCCCOP(=O)(Oc1ccccc1)OCCCC,TN,0.5
FC(c1ccc(cc1)Cl)(F)F,TN,0.7777777777777778
C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN,1.0
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,FN,0.4666666666666667
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP,0.6842105263157895
O=C(n1cncc1)n1cncc1,TN,0.36363636363636365
CP1(C)NP(C)(C)NP(N1)(C)C,NA,0.0
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,FP,0.29411764705882354
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,TN,0.6666666666666666
Clc1nnc(c(c1)O)c1ccccc1,TN,0.42857142857142855
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,TP,0.7368421052631579
OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,TP,1.0
COc1c2ccc(=O)oc2cc2c1cco2,FN,0.75
OC(=O)CC[C@@H](C(=O)O)N.O.N,TN,0.8
[O-][N+](=O)c1nc2c(n1C)cccc2,TP,0.5833333333333334
CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,TP,0.38095238095238093
ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,TP,0.5925925925925926
[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,TP,0.6666666666666666
C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,TN,0.4482758620689655
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,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
C[Si](O[Si](C)(C)C)(C)C,TN,0.3333333333333333
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,TN,0.4
CCCCOc1ccc(cc1)CC(=O)NO,FN,0.3684210526315789
CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,TN,1.0
Oc1ccc(cc1N)S(=O)(=O)C,FP,0.4375
OC(=O)CCCOc1ccc(cc1Cl)Cl,TN,0.5
CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,TP,0.7272727272727273
COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C,TN,0.5
OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,TN,0.4838709677419355
FC(C(F)(F)F)Cl,NA,0.0
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.7727272727272727
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP,1.0
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,TN,0.25
O=C1CCCC=C1,TN,0.23529411764705882
CCCCCCCCCC,TN,1.0
COc1cc(C=O)ccc1OC,TN,0.8181818181818182
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,FP,0.5384615384615384
Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,TN,0.375
Clc1ccc(cc1)SCc1ccc(cc1)Cl,TN,0.45454545454545453
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP,0.9
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],TP,1.0
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,TP,0.8636363636363636
CCCCOCCCC,TN,0.625
O/N=C/c1ccccn1,TN,0.4166666666666667
OC(=O)c1ccc(c(c1)Cl)Cl,TN,0.7
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,TP,0.29411764705882354
OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,0.7142857142857143
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN,0.7307692307692307
OC(=O)c1ccccc1C(F)(F)F,TN,0.5833333333333334
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,TN,1.0
COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,TP,1.0
O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],TP,0.5238095238095238
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,TN,0.6666666666666666
O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,FN,0.4375
COc1nsc2c1cccc2N,TP,0.625
Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,TP,0.7142857142857143
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.8181818181818182
OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,TN,0.3225806451612903
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,1.0
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,TP,0.9090909090909091
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],TP,1.0
CCOCOCC,TN,0.4
CNc1ccc(cc1)/N=N/c1ccccc1,FN,1.0
CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,TP,0.6470588235294118
CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,TP,0.5
Clc1ccc(c(c1)N)[N+](=O)[O-],TP,1.0
Clc1ccc2c(c1)oc1c2cccc1,FN,0.8181818181818182
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,TP,0.875
NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.6875
CCCCCN(CCCC)N=O,TP,1.0
Sc1ncc(c(n1)O)C,TN,0.2857142857142857
CNc1ccc2c(c1N)nc(cn2)C,FP,0.5555555555555556
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN,0.8333333333333334
CNc1ncnc(c1)Oc1ccc(cc1)N,TP,0.3333333333333333
CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,TN,0.2777777777777778
O=C(c1ccccc1O)OCc1ccccc1,TN,0.5714285714285714
[O-][N+](=O)c1cccc2c1[nH]nc2,TP,1.0
N#N=Nc1nc2c(n1C)c1ccccc1cc2,TP,0.75
ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,TP,0.46153846153846156
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,TN,0.8333333333333334
CCCCON=O,TP,0.875
BrCC(Br)(Br)Br,NA,0.0
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,TN,0.9047619047619048
N#Cc1ccc2c(c1)n(C)c(n2)N,TP,0.6428571428571429
C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.6190476190476191
ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,FN,0.4666666666666667
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
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,TP,1.0
OC(=O)CC(C(=O)O)N,TN,0.8571428571428571
CC12OOC2(C)c2c(O1)ccc1c2cccc1,FP,0.5882352941176471
NC(=N)NC#N,NA,0.0
N#Cc1cc(ccc1N)[N+](=O)[O-],TP,0.5714285714285714
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,TP,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,1.0
c1ccc2c(n1)c1CCC3C(c1cc2)O3,FP,0.75
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,TP,0.6111111111111112
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,TN,0.9583333333333334
CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP,1.0
OCC(C(C(C(C=O)O)O)O)O,TN,0.5
CCNC(=O)C(OC(=O)Nc1ccccc1)C,FP,0.5555555555555556
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,NA,0.3448275862068966
CC(N1C(=O)SCN(C1=O)c1ccccc1)C,TN,0.47368421052631576
Nc1ccc2c(c1N=Nc1ccccc1)cccc2,FP,1.0
CC(Nc1nc(O)nc(n1)O)(C)C,TN,0.6363636363636364
CC(=O)c1ccc(c(c1Cl)Cl)Cl,FN,0.4
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,TP,0.8181818181818182
OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.85
C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.6111111111111112
O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,TN,1.0
[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],TP,0.7058823529411765
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,TN,0.6111111111111112
ClC(Cl)(Cl)Cl,NA,0.0
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,TP,0.7272727272727273
C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,TP,0.5
CC(OC(=O)COc1ccc(cc1Cl)Cl)C,TN,0.6875
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,FP,0.4074074074074074
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,TP,1.0
C=CCc1ccc(cc1)O,TN,0.7
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,TP,0.6666666666666666
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,TP,1.0
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.6666666666666666
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,TN,0.7857142857142857
C1CCOCO1,FN,0.4
C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,FN,0.29411764705882354
CC1(C)C2CCC3(C1C2)CO3,TN,1.0
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,0.49019607843137253
CNCC(=O)O,TN,0.2857142857142857
COCOC,NA,0.25
CCOP(=S)(OP(=S)(OCC)OCC)OCC,FN,0.4444444444444444
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,0.6666666666666666
CN(N=Nc1ccc(cc1)Br)C,TP,1.0
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,FP,1.0
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,TP,0.5
CCCCNCCCC,TN,0.8333333333333334
Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.6666666666666666
CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,TN,1.0
ClCCCN(COC(=O)C)N=O,TP,0.7857142857142857
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],FP,0.7333333333333333
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,TN,0.6
Cn1c(N)nc2c1cc1ccncc1n2,FN,0.6111111111111112
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP,0.7777777777777778
O=C1CCCCCO1,TN,1.0
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,1.0
OC(=O)C(c1ccc(cc1)Oc1nccs1)C,TN,1.0
ClCCN(C(=O)NC1CCCCC1)N=O,TP,0.7333333333333333
[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,TN,0.5
OC(=O)c1ccccc1Cl,TN,0.7
Oc1cc(O)cc(c1)O,TN,0.75
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,NA,0.8333333333333334
Cc1ccc(cc1)/N=N/N(C)C,TP,1.0
CCCCCCCC/C=C\CCCCCCCC(=O)OC,TN,0.6470588235294118
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP,0.8125
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,TN,0.7407407407407407
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP,0.7619047619047619
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,TN,0.34615384615384615
Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,TN,0.625
CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,TN,0.42105263157894735
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,TN,1.0
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,FP,0.6875
Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,TN,0.32142857142857145
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.6521739130434783
Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP,0.6470588235294118
CCN(N(N=O)O)CC,NA,0.35714285714285715
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,TN,1.0
CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,TN,0.5
OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,FN,1.0
OCc1ccc(cc1)[N+](=O)[O-],TN,0.8181818181818182
OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2,FN,0.46153846153846156
CC(CCOS(=O)(=O)C)C,TP,0.5555555555555556
O=C(c1ccccc1N)OC1CCCCC1,TN,0.6153846153846154
C/C=C(\C=O)/Cl,TP,1.0
O/N=C/C1N(CCN(C)C)C=CN1C,TN,0.6666666666666666
OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO,TN,0.7647058823529411
ONc1ccccc1,TP,0.7142857142857143
NCc1ccc(cc1)CN,TN,0.25
[O-][N+](=O)c1c(C)cccc1C(=O)O,TP,0.5714285714285714
Nc1ccc(cc1)C(=O)N,FP,0.5555555555555556
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,TP,0.75
OC(=O)C1CSSC(C(=O)N1)(C)C,TN,1.0
CCCCOc1ccc(cc1)N=O,TP,0.9166666666666666
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,FP,1.0
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,TN,0.5
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,0.9310344827586207
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,TN,0.75
OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,TN,0.6666666666666666
OCc1cc2c([nH]1)c1ncccc1cc2,FP,0.5
Cc1cccc2-c3c(C(c12)C)cccc3,TP,1.0
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,FP,0.9
COC[C@H]1CO1,TP,0.42857142857142855
O=C(C(Br)(C)C)Nc1ccccc1,TN,0.45454545454545453
OS(=O)(=O)ONNCCc1ccccc1,FN,0.25
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN,0.625
NC(=N)NS(=O)(=O)c1ccc(cc1)N,FP,0.35294117647058826
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP,1.0
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,TN,0.42857142857142855
O=CN(c1ccc(cc1)[N+](=O)[O-])O,TP,0.5333333333333333
CC(COC(=O)Cc1ccccc1)C,TN,0.46153846153846156
CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,TN,0.5833333333333334
c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,TP,1.0
O=S1(=O)CCCC1,NA,0.36363636363636365
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,TP,0.7777777777777778
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,TP,1.0
C[C@H]1CS1,NA,1.0
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,TP,1.0
N#C/C=C/C#N,TN,1.0
ONS(=O)(=O)c1cccc2c1nccc2,FP,0.47058823529411764
Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.85
O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,TN,0.2727272727272727
OC(=O)C(Cl)(Cl)C,NA,0.0
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,TN,0.8571428571428571
Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,FP,0.6363636363636364
CCCN(C(=O)N)N=O,TP,0.7272727272727273
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.45454545454545453
Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,FN,0.4117647058823529
OC(=O)C(CC(=O)O)(CC(=O)O)O,TN,0.8571428571428571
O=P1(OCc2c(O1)cccc2)Oc1ccccc1,FN,1.0
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,TP,0.4375
Nc1ccc2c(c1)cccc2,TP,1.0
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,TP,0.9
[O-][n+]1ncc2c(c1)ccnc2,TN,0.5833333333333334
O=C1N(C)CCCN1C,NA,0.21428571428571427
NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,TP,0.5789473684210527
ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,TN,1.0
c1scc(n1)c1nc2c([nH]1)cccc2,FP,0.25
Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,TN,0.8
CCCN(c1snc2c1cccc2)C(=O)CCCl,TP,0.7368421052631579
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,TP,0.5
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP,0.75
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,TN,0.5909090909090909
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,FP,0.6363636363636364
Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,TP,0.5625
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,TN,1.0
Nc1cccc2c1c(=O)[nH][nH]c2=O,FP,0.6
NC(C(=O)O)CSC(=O)NCCCl,TP,0.4166666666666667
CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,FN,0.21739130434782608
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,0.8
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.8461538461538461
CCCCCC(=O)OCC=C,TN,1.0
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,FN,0.8333333333333334
COC(=O)N,FP,0.375
OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,TN,0.5769230769230769
Clc1cccc(c1)Br,TN,0.75
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,0.8333333333333334
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,TP,0.2857142857142857
Cn1cnc2c1ccc1c2cccn1,TP,0.6470588235294118
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
Cc1cccc2c1ccc1c2cc2c(c1)cccc2,TP,1.0
CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN,0.75
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,TP,0.8571428571428571
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,TP,0.9565217391304348
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,TN,0.2608695652173913
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,FP,0.8571428571428571
c1ccc2c(c1)scn2,TN,0.5
O=c1cn[nH]c(=O)[nH]1,TP,0.6666666666666666
ClN1C(=O)N(C(C1=O)(C)C)Cl,NA,0.0
c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,TP,0.7777777777777778
CN(C(=S)SSC(=S)N(C)C)C,FN,0.375
CC(=O)CC(O)(C)C,TN,0.5
Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.7333333333333333
OC(=O)O.N,TN,1.0
N#C[Se]Cc1ccccc1,FN,0.2222222222222222
O=C/C=C/C=C/C=O,TP,0.75
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,TP,0.6875
ClCCN[P@]1(=O)OCCCN1CCCl,TP,0.7692307692307693
OCCN(C(=O)N)N=O,TP,0.5454545454545454
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP,1.0
O=C1CCCCCN1,TN,0.6666666666666666
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,TP,1.0
COc1c2OCOc2cc2c1nc1occc1c2OC,TP,0.7368421052631579
OC(=O)Cc1c[nH]c2c1cc(O)cc2,TN,0.6
COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],TP,0.5
C1CCCCCC2C(CCCC1)O2,TN,1.0
Nc1ccccc1Cl,FP,0.6666666666666666
ONC(=O)CNC(=O)c1ccccc1,FN,0.38461538461538464
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,1.0
N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,TN,0.43478260869565216
ClC(=C(Cl)Cl)CS(=O)(=O)O,NA,0.26666666666666666
OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,FP,0.5
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,TP,0.9565217391304348
OC(=O)CNCP(=O)(O)O,NA,0.3
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,TN,0.9230769230769231
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,0.782608695652174
OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,TP,0.29411764705882354
CC(c1cccc(c1O)C(C)(C)C)(C)C,TN,0.5
CCCCOCCOCCOCCCC,TN,0.75
Cc1ccc(c(c1)C)C,TN,0.6666666666666666
c1ccc2c(n1)c1ncccc1cc2,FP,0.8571428571428571
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP,1.0
CCCCCCC=O,TN,0.8571428571428571
OS(=O)(=O)c1ccccc1,TN,0.6
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,TP,0.47058823529411764
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP,0.7368421052631579
OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,FN,1.0
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,FP,0.4489795918367347
ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,TP,0.8823529411764706
O=S1(=O)CCCCO1,TP,0.625
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,TP,0.7647058823529411
Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP,1.0
CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,FP,0.4444444444444444
OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,TN,0.7083333333333334
CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,TN,0.47368421052631576
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9
CSCNc1ccccc1OC,TP,0.46153846153846156
Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN,0.4
O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,TN,0.42857142857142855
CC#N,NA,0.0
ClCCNC(=O)N(CCCl)N=O,TP,0.6923076923076923
Nc1cc([N+](=O)[O-])c(cc1C)N,TP,0.6923076923076923
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,TN,0.6923076923076923
ClCC(=O)Nc1snc2c1cccc2,FN,0.6666666666666666
CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,TN,0.7857142857142857
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,TN,0.5
OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,TN,1.0
Oc1cc2ccc3c4c2c(n1)ccc4ccc3,FN,0.5384615384615384
c1ccc2c(n1)c1c(cc2)CCC2C1O2,TP,1.0
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,TP,0.7777777777777778
C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,TN,1.0
Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,TN,1.0
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,FP,1.0
Oc1cccc2c1C(=O)c1ccccc1C2=O,TP,1.0
ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],TP,0.6
Oc1c2ccccc2nc2c1cccc2,FP,0.6153846153846154
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,TP,0.42105263157894735
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.7692307692307693
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,TN,1.0
[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,TP,0.8260869565217391
OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN,0.6956521739130435
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,TP,0.5384615384615384
Cc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.8888888888888888
CSCNc1ccccc1,TP,0.46153846153846156
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,0.7692307692307693
Cc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.8888888888888888
C/C=C/c1ccc2c(c1)OCO2,TN,0.5714285714285714
Cc1ccc(cc1)[C@H]1OC1,TP,0.625
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,TN,0.37142857142857144
OCC#N,NA,0.0
C1CC[C@H]2[C@@H](C1)O2,FN,1.0
NC(C(=O)O)CSC(C(Cl)Cl)(F)F,TN,0.5384615384615384
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,TN,0.3888888888888889
CNCCCC(=O)O,TN,0.375
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,TN,0.8333333333333334
CC1(OC1)c1ccc(cc1)c1ccccc1,TP,1.0
O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,TP,1.0
C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,TP,1.0
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.7777777777777778
ClC(=C)C=O,TP,0.375
[O-][N+](=O)C(C(O)C)C,TN,0.5454545454545454
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP,1.0
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,TN,0.5882352941176471
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.782608695652174
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,TN,0.3333333333333333
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,FN,0.7272727272727273
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,TN,0.6111111111111112
O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,FN,0.7272727272727273
ClC(=C)C#N,NA,0.0
O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,FP,0.2916666666666667
N#Cc1cccc(c1)C#N,TN,0.5714285714285714
CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,FP,0.3333333333333333
COc1nsc2c1ccc(c2)N,TP,0.7142857142857143
[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],TP,0.65
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,TN,0.6470588235294118
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9230769230769231
O=Cc1ccccc1C,TN,0.5
COC(=O)CCC(=O)OC,FP,0.5714285714285714
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,TN,1.0
OCC(C(C(C(C(=O)O)O)O)O)O,TN,0.5
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,TP,1.0
OCC[N+](C)(C)C,TN,0.25
CCC(C(=O)NC(=O)N)(CC)Br,NA,0.21428571428571427
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,TN,0.9333333333333333
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,TN,0.65
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,TN,1.0
CC12OOC2(C)c2c(O1)cccc2,TP,0.6875
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,TP,0.8571428571428571
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,FN,0.5
C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,TN,1.0
O=C1NC(=O)N[C@@]1(C)c1ccccc1,TN,0.47058823529411764
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,TP,1.0
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9166666666666666
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN,1.0
COc1nncc2c1nccc2,FP,0.5
CCCCC/C=C/C=C/C=O,FP,1.0
OCC1CCCO1,TN,1.0
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,1.0
Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,TP,1.0
N#C/C(=C(/C#N)\N)/N,NA,0.0
CCCO/C=C/C=C/C=C/C=C/C=C/CC,TP,0.5384615384615384
c1ccc(nc1)c1ccccn1,TP,0.8571428571428571
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,TP,0.75
ClC(C1=C(Cl)C(=O)OC1O)Br,TP,0.5384615384615384
O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,FP,0.8181818181818182
[Cu].[Cu].O,TN,0.4
CCC(=O)O,TN,0.8
CCN=NO,TP,0.8333333333333334
OCCc1c[nH]c2c1cccc2CC,TN,0.5
COc1ccc(cc1)/C(=C\C(=O)O)/Br,TP,0.9166666666666666
BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,TP,0.42857142857142855
[O-][N+](=O)c1ccccc1,FP,0.8571428571428571
COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.7142857142857143
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN,1.0
N#Cc1ccccc1,TN,0.6666666666666666
BrC([N+](=O)[O-])(Br)Br,TP,0.2857142857142857
CCOC(=O)C(Br)C,FN,1.0
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,0.9615384615384616
[O-][N+](=O)c1ccccc1Cl,TP,0.7272727272727273
O=CN(c1ccc(c(c1)Cl)Cl)O,TN,0.75
Cc1cccc(c1O)C,TN,0.625
OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN,1.0
Nc1ccc(c(c1)C)C,TP,0.6666666666666666
COC(=O)CCCC(=O)OC,TN,0.7142857142857143
Oc1c(O)cccc1O,FN,0.8
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,TP,0.6153846153846154
ONc1c(C)cccc1C,TP,0.6666666666666666
CCCCBr,FN,0.8333333333333334
CCC(=O)C,TN,0.5
COCCOCCOC,FP,1.0
OCCCNC(=O)C(C(CO)(C)C)O,TN,0.5625
CC(CN1CC(OC1=O)C)O,NA,1.0
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],TP,0.75
Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,TP,0.5
OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,TN,0.5625
c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,TP,1.0
[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,FP,1.0
CCCCCCCCCCCCCCCC(=O)O,TN,1.0
OC(=O)CS.[Na+],TN,0.8
C/C(=N/O)/C(=O)C,TN,1.0
Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,TP,1.0
Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.8181818181818182
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,TP,0.9375
O=c1[nH]cc(cc1N)c1ccncc1,FP,0.5
Cc1c(N)ccc(c1C)N,FP,0.625
CC([N+](=O)[O-])(C)C,FP,0.2857142857142857
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,TN,0.391304347826087
Cn1ncc(c(c1=O)Cl)N,TN,0.46153846153846156
Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,FN,0.6923076923076923
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
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,TP,0.5925925925925926
Cc1nnc(c(=O)n1N)c1ccccc1,FP,0.5625
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,TN,0.9166666666666666
Nc1scc(n1)c1ccccc1,TP,0.5
OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN,0.631578947368421
Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,FP,1.0
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,TP,0.72
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP,1.0
Clc1ncccc1Cl,FN,0.36363636363636365
Cc1nsc(c1)N,NA,0.875
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,TN,0.9230769230769231
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,FP,0.45
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,FP,0.2916666666666667
BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,FP,0.375
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,TN,0.7
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,1.0
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.7
OCC1=CCN2[C@H]1[C@H](O)CC2,TN,0.47368421052631576
CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,TP,1.0
CCSCCOP(=S)(OCC)OCC,FN,0.6666666666666666
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,FN,0.72
NC(=O)/N=N/C(=O)N,FN,1.0
O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],TP,0.8235294117647058
OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,TN,0.6111111111111112
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP,0.8275862068965517
CNC(=O)Oc1cccc2c1cccc2,FP,0.7692307692307693
CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,TP,0.9
C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.3333333333333333
Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,TN,0.6923076923076923
NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,TN,0.36363636363636365
NC(=S)c1c(Cl)cccc1Cl,FN,0.36363636363636365
COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,FP,0.3333333333333333
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,FP,0.5333333333333333
O=NN1CCC(=O)CC1,TP,0.46153846153846156
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,TN,0.4
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,TN,0.7
CC(=O)/C=C/c1ccccc1,FN,1.0
[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,TP,1.0
ClCCOP(OCCCl)OCCCl,TP,0.375
CC(C(CCl)Br)Br,TP,1.0
CCCCCCCCCC(=O)O,TN,1.0
CNc1ccc(cc1)[N+](=O)[O-],TP,0.625
CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,TN,0.30434782608695654
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,1.0
NCCNCCO,TP,0.5714285714285714
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,TP,1.0
C=Cc1ccncc1,TN,0.4
[O-][N+](=O)c1cccc(c1Cl)Cl,FP,0.8181818181818182
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.5454545454545454
[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,TP,0.6153846153846154
BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP,0.7619047619047619
OCC(C)C,TN,0.375
Nc1ccc(cc1)N=Nc1ccccc1,TP,1.0
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP,1.0
Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,TN,0.2857142857142857
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP,0.75
C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN,0.75
CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,FP,0.4444444444444444
CCCCCCC1OC1,TN,1.0
COc1cccc2c1nc(s2)N,TP,0.5
Cl/C=C(\SCc1ccccc1)/Cl,TP,0.4
O=Nc1ccc(cc1)Oc1ccccc1,TP,0.5
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],TP,0.8888888888888888
COc1cc(Cl)nnc1c1ccccc1,TN,0.4090909090909091
COc1nncc2c1cccn2,FP,0.5
C1CCC2C(C1)c1ccccc1C1C2O1,TN,0.6875
Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,TN,0.4444444444444444
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,TN,0.3333333333333333
C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,TP,0.4117647058823529
CCc1ccccc1,TN,0.5714285714285714
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,TN,1.0
CNc1ccc2c(c1)c1cc(O)ccc1cc2,TP,0.5833333333333334
O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.7222222222222222
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,TN,0.7419354838709677
NC(=N)NNc1ccc(cc1)N=NC(=S)N,NA,0.0
O=C1NCC[n+]2c1cccc2,TN,0.23809523809523808
CC(=O)OCC=C,FN,0.45454545454545453
CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,TN,0.375
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,TP,0.6923076923076923
CCCCOCCOCCO,TN,1.0
O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,NA,0.45454545454545453
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,TN,0.6153846153846154
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.5
OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,TN,1.0
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,TP,0.9166666666666666
Nc1sc2c(n1)cc(c(c2)Cl)Cl,FP,0.46153846153846156
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,FN,0.7619047619047619
Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,TP,0.5714285714285714
OC(=O)[C@H](O)C.[Na+],TN,0.5714285714285714
Cc1cc(N)cc(c1)N,FP,0.7142857142857143
Cc1cccc2c1c1ccc3c(c1cc2)cccc3,TP,0.8888888888888888
CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,TP,0.44
O=C/C(=C(/C(=O)O)\Br)/Br,TP,0.3333333333333333
OCc1ccc(cc1)C,TN,0.5714285714285714
COc1cc(N)ccc1NC(=O)C,TP,0.6470588235294118
c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,TP,1.0
COc1c2ccc(cc2nc2c1cco2)O,FP,0.8235294117647058
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,TN,0.6086956521739131
Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,FP,0.9
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,TP,1.0
COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,TP,1.0
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,TN,0.9411764705882353
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,TP,0.75
Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,NA,1.0
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,TN,0.6190476190476191
CCCOC(=O)c1ccc(cc1)O,TN,0.7692307692307693
Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN,1.0
OC(=O)CCCOc1ccc(cc1C)Cl,TN,0.5294117647058824
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,TP,0.631578947368421
ClC1CCN(CC1)N=O,TP,0.5
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,TP,0.5625
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,TP,0.6
CC(=C)C(=O)OCC(C)(C)C,TN,0.8
CCCCCCCCCCCC(=O)O,TN,1.0
BrCBr,NA,0.0
COP(=O)(SC)SC,NA,0.0
CCCCN([C@H](OC(=O)C)CCC)N=O,TP,0.5625
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,FN,0.5
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,FP,0.7692307692307693
COP(=S)(OC)OC,TN,0.4
OC/C=C(/CCC=C(C)C)\C,TN,1.0
c1ccc2c(c1)cc1c3c2cccc3C=C1,TP,1.0
CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,TN,1.0
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,1.0
OC(=O)C[C@H](C(=O)O)O,TN,1.0
Cc1ccc(cc1C)S(=O)(=O)O.[Na+],TN,0.5
Cl[C@H]1O[C@H]1CBr,TP,1.0
CC[P@](=S)(Sc1ccccc1)OCC,NA,0.0
OC(=O)O.[Na+],TN,0.6666666666666666
[O-][N+](=O)c1cccc2c1ccc1c2cccc1,TP,0.9090909090909091
O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,FN,0.4
O=c1[nH][nH]c2c1cccc2,TN,0.5
CCOP(=O)(OCC)OCC,TN,0.375
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9
CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,FP,0.5
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,1.0
[O-][N+](=O)c1cccc2c1nccc2,TP,0.5882352941176471
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,0.8163265306122449
Cc1cccc2c1ccc1c2ccc2c1cccc2,TP,1.0
O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,NA,1.0
ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.7083333333333334
[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,FP,1.0
COc1cc(F)ccc1[N+](=O)[O-],TP,0.5714285714285714
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,TN,0.72
On1nnc2c1cccc2,TN,0.8888888888888888
NC(=O)CNC(=O)/C=N#N,TP,0.6153846153846154
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,1.0
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,TP,0.7692307692307693
CCCCOC(=O)c1ccccc1C(=O)OCCCC,TN,0.9090909090909091
CCCCCCCCCCCCCC(=O)O,TN,1.0
CC(COC(=O)c1ccccc1N)C,TN,0.6428571428571429
C[C@@H]1CC[C@H](C(=O)C1)C(C)C,FN,0.3
COC(=O)CC(=O)C,TN,0.5454545454545454
OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,TN,0.2413793103448276
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.7777777777777778
ClCc1ccc(cc1)C,TN,0.6666666666666666
OC1COC(=C(C1=O)O)C,TP,1.0
O=NN1CCCCC1,TP,1.0
Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,FP,0.5238095238095238
OC(CN=N#N)CN=N#N,TP,0.5555555555555556
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,TN,0.68
Cc1ccccn1,FP,0.5
O=C1NCC(=O)N1,TN,0.3333333333333333
OCCN(N=O)CC,TP,0.75
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,TN,0.2903225806451613
NC[C@H](N)C,TN,0.375
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,FN,0.5833333333333334
CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,TN,0.75
N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.6363636363636364
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]3[N@]4C[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,1.0
COC(=O)C(=C)Cl,TP,0.3
CCN(c1ccc(c(c1)O)N=O)CC,TN,0.9230769230769231
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,FP,1.0
NCCCN1CCN(CC1)CCCN,TN,0.625
[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,TP,1.0
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,TN,1.0
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,1.0
ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,TP,1.0
C[Si](N[Si](C)(C)C)(C)C,NA,0.0
O=C/C=C/C(O)C,TP,0.4166666666666667
COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,FN,1.0
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,TP,0.5833333333333334
NCN,NA,0.0
N/N=C/1\N=NC=C2[C@H]1C=CC=C2,TP,1.0
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.8
O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,TP,1.0
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.75
CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,TN,0.4117647058823529
COc1ccc(c(c1)O)C(=O)c1ccccc1,FP,0.9230769230769231
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,TP,0.6666666666666666
Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.9
Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,1.0
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,TN,0.8333333333333334
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,TP,1.0
COc1ccc(cc1)C=O,TN,0.5833333333333334
Clc1cc(Cl)nc(n1)Cl,TN,0.3333333333333333
CCCC(C(=O)O)CCC,TN,0.75
OCCCCl,FN,0.5714285714285714
OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP,1.0
Oc1ccc(cc1)Cl,TN,0.75
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP,1.0
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)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,0.9493670886075949
Nc1ncc2c(n1)nc[nH]2,FP,1.0
COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,TP,0.6521739130434783
OCc1ccco1,FP,0.4444444444444444
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,FP,0.72
[O-][N+](=O)N(C(=N)NN=O)CCC,TP,0.4117647058823529
c1ccc[nH]1,TN,0.75
OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,FN,0.375
CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,TN,0.875
CC(=O)C=C,TP,0.375
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,TN,0.5454545454545454
N#Cc1ccc2c(c1)nc(n2C)N,TP,0.6428571428571429
CSSC,NA,0.0
[O-][N+](=O)CCC(=O)O,FN,0.3
Cc1ccc(cc1C)S(=O)(=O)O,TN,0.5384615384615384
c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,TP,0.5714285714285714
ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,TN,0.375
Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,TP,0.9285714285714286
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,TN,1.0
COc1ccc2c(c1)[nH]c1c2CC[N@@]2[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,1.0
Cc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.875
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],TP,0.8666666666666667
CCOC(=O)NNc1nncc2c1cccc2.Cl,TP,0.9375
O=c1[nH]cnc2c1cccc2,FP,1.0
O=NN1CSCC1C(=O)O,FP,0.3333333333333333
O=C/C=C/c1ccccc1,FP,1.0
COc1cc(CNC(=O)C(Br)C)ccc1O,TP,1.0
Cn1c(N)nc2c1cccc2,TP,0.6666666666666666
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.8235294117647058
Clc1cccc(c1)Cl,TN,0.8
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,1.0
Cc1ccc2c(c1C)cccc2,FP,0.7
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,FP,0.65
CNCCS(=O)(=O)O,TN,0.4444444444444444
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,FP,1.0
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,TP,0.4375
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],TP,1.0
NCCc1c[nH]c2c1cc(O)cc2,TN,0.6
CCCCSCCC(C(=O)O)N,TN,1.0
Oc1ccc(c2c1cccc2)O,TP,1.0
ON(c1ccc(cc1)Cl)C(=O)C,TN,0.7692307692307693
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,TN,0.4
CNNCc1ccc(cc1)C(=O)NC(C)C,TN,0.9285714285714286
BrCC(=O)c1cccc(c1)OC,FP,0.5
Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,1.0
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,0.5945945945945946
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,TN,0.8333333333333334
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,TN,0.7058823529411765
CCCC[C@H](COC(=O)C=C)CC,TN,0.6153846153846154
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,TP,0.6842105263157895
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,1.0
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,TN,1.0
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN,1.0
OC(=O)CCP(=O)(O)C,TN,0.36363636363636365
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,0.35
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,TN,0.8076923076923077
CCOC(=O)CNC(=O)C(Br)C,TP,1.0
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,TP,1.0
O=c1c2cccc3c2c2c1cccc2cc3,TP,0.7777777777777778
CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,TN,0.32142857142857145
[N-]=[N+]=NCCc1ccccc1,TP,0.36363636363636365
OC(=O)/C=C/c1ccc(cc1)Cl,TN,0.6666666666666666
COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],TN,0.5217391304347826
ClCCOC(=O)C=C,FN,0.5555555555555556
Clc1c(O)cc(c(c1Cl)Cl)Cl,TN,0.6666666666666666
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,TP,0.5
CCOc1cc(C=O)ccc1O,TN,0.6428571428571429
OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,FN,0.48
C/C=C\C=O,TP,1.0
Cl/C=C\Cl,NA,0.0
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,TN,0.7272727272727273
COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,TP,1.0
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,TP,1.0
O=C/C=C(/CCC=C(C)C)\C,TN,0.5
O=Cc1ccccc1[N+](=O)[O-],TP,0.75
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,FP,0.8
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,TP,1.0
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,TN,0.8333333333333334
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,TP,0.5789473684210527
O=C1C=Cc2c(C1=O)cccc2,FN,0.6
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,NA,0.0
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,TP,1.0
C=CCOC(=O)COCCC(C)C,TN,0.4
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,1.0
NNc1nncc2c1ccnc2,TP,0.7142857142857143
Cc1c(C)cccc1O,TN,0.6666666666666666
CCCCC,TN,1.0
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,TP,0.4
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,TP,0.9230769230769231
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,TP,0.782608695652174
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,TN,0.78125
CCCCCC(=O)OCC,TN,0.6666666666666666
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.5384615384615384
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,TP,0.625
CCCC(=O)C,TN,0.5555555555555556
[O-][N+](=O)c1ccccc1S(=O)(=O)O,TN,0.6428571428571429
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,0.9041095890410958
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,TN,0.6071428571428571
O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.75
[O-][N+](=O)[C@@H](CC)Cl,FN,0.3
Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],TN,1.0
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,0.5652173913043478
CC/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],TP,0.75
Cc1c(C)c(Br)c(c(c1Br)Br)Br,TN,0.6666666666666666
ClC(=O)c1ccc(cc1)C,TP,0.8
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,TP,0.4444444444444444
Cc1cccc(c1)N,FP,0.8888888888888888
[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,TP,0.47368421052631576
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,FN,0.8461538461538461
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,FN,0.75
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],TP,1.0
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,FP,0.5454545454545454
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9444444444444444
CCOC(/C=C(\CCC=C(C)C)/C)OCC,TN,0.5454545454545454
COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,FN,0.7391304347826086
N#CCC[C@](C#N)(CBr)Br,TN,0.25
OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,FP,0.3870967741935484
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,TP,0.3
Cc1cc(O)c(c(=O)o1)C(=O)C,NA,0.23809523809523808
Nc1cccc(c1)C(F)(F)F,TN,0.5454545454545454
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,TN,0.6
OC(=O)COc1ccc(cc1)Cl,TN,0.6666666666666666
[O-][N+](=O)[C@@H](CC)C,TN,0.625
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
CC(=C)C(=O)OC(C)(C)C,TN,0.5
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN,0.5555555555555556
C=CCOC(=O)c1ccccc1C(=O)OCC=C,TN,0.4166666666666667
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,1.0
CN(C)C,TN,0.25
OC(=O)C(Br)(Br)Br,NA,0.0
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,TP,0.7
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,TP,0.7272727272727273
CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,TP,1.0
CCOc1nc(NC)nc(n1)N,TN,0.7272727272727273
COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,TP,1.0
Cc1cccc2c1cc1ccc3c(c1n2)cccc3,TP,0.75
Cc1n[nH]c(=O)[nH]c1=O,FP,0.5833333333333334
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN,0.7916666666666666
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,TP,1.0
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP,1.0
Clc1ccc(cc1)[N+](=O)[O-],TP,0.8
CCOC(=O)N(N=O)CC,TP,0.6153846153846154
OC(=O)Cc1ccc(cc1)N,TP,0.5
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP,1.0
Clc1ccc(c(c1)[N+](=O)[O-])C,TN,0.5384615384615384
Cc1ccc2c(c1)ccc1c2cccc1,TP,1.0
Nc1nc(N)c2c(n1)[nH]cn2,FP,0.5833333333333334
COc1ccc2c(c1)oc(=O)cc2CBr,TN,0.6
COC(=O)C1=C(C)C(OC1=O)C(C)C,FN,0.375
OC1CC[N+](CC1)(C)C.[Cl-],TN,0.4444444444444444
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,0.8333333333333334
Fc1cnc2c(c1)c(N)ccc2,FN,0.5714285714285714
OCCCCO,TN,0.6
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,FP,1.0
CC(=C)OC(=O)C,TN,0.375
C/C=N\O,FN,0.25
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,1.0
CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP,0.7058823529411765
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,1.0
CCCCCCCCCCCCS,TN,0.5
CCOc1ccccc1N,FP,0.7272727272727273
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN,1.0
OC(=O)/C=C\C(=O)O,TN,1.0
Cc1cc(C)c(c(c1)C)N,TP,0.7142857142857143
Nc1cccc(c1)S(=O)(=O)O,TN,0.8
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.8888888888888888
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,FN,0.46153846153846156
CCN1CCNC(=O)C1=O,NA,0.21052631578947367
Clc1ccc(c(c1)Cl)[N+](=O)[O-],TP,0.7272727272727273
OC(=O)CCC(=O)O,TN,0.75
COc1cc(cc(c1O)OC)C(=O)C,TN,0.6923076923076923
[O-][n+]1ncc2c(c1)cccc2,TN,0.46153846153846156
Cc1ccco1,TN,0.4444444444444444
OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,TN,1.0
ClC([N+](=O)[O-])(Cl)Cl,TP,0.2857142857142857
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP,0.7692307692307693
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,NA,0.0
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,TP,0.6956521739130435
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,TN,0.44
O/N=C/c1ccncc1,TN,0.3333333333333333
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,0.72
O=C(C1=C(C)OCCS1)Nc1ccccc1,TN,0.22727272727272727
O/N=C(/c1ccccc1)\N,TP,0.5454545454545454
CCCCCCCCCCCCN(N=O)C,TP,0.8888888888888888
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,TN,0.6086956521739131
O=CCC=O,NA,0.0
[O-][N+](=O)NC(=N)NC,FP,0.38461538461538464
Oc1ccc2c(c1)cccc2,FP,0.875
Nc1ccc(c(c1Cl)Cl)Cl,TN,0.5
OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,TP,1.0
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,TN,0.5882352941176471
CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,FP,0.375
CC(COS(=O)(=O)c1ccccc1)C,FN,0.6666666666666666
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP,1.0
[O-]P(=O)(OC)O,NA,0.0
OCC(CBr)(Br)C,FP,0.45454545454545453
Clc1ccc(cc1)CNC1CCCC1,TN,0.3333333333333333
CCCON(C(=O)c1ccccc1)OC(=O)C,TP,0.8125
COC(=O)c1ccccc1C(=O)OC,TN,0.625
CCCCCCC(=O)OCC,TN,0.6666666666666666
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN,0.72
Nc1ccc2c(c1)c(Cl)ns2,TP,0.6
C=CC(=O)OCCCCOC(=O)C=C,TN,0.875
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,TP,1.0
OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,TP,0.45454545454545453
CCOC(=O)C,TN,0.5
c1ccc2c(c1)ccc1c2c2CCCc2cc1,FN,0.8181818181818182
c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,TP,0.9
CN(CCOC(=O)C(=C)C)C,FN,0.5454545454545454
O=S1(=O)CC=CC1,NA,0.0
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP,0.8181818181818182
O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,TP,0.5
O=C1C=CC(=O)C(=C1)C(C)(C)C,FN,0.5454545454545454
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,NA,1.0
Cc1cc(C)c2c(n1)cc(c(c2)C)N,TP,0.4375
Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,TP,0.7647058823529411
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP,0.7368421052631579
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,TP,0.7058823529411765
OC(=O)CN=N#N,FP,0.3
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,TP,1.0
OC[C@@H](CI)O,FN,0.42857142857142855
[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
Fc1cc2cccnc2c(c1)F,TP,0.6153846153846154
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],TP,0.8125
CCCCC1CO1,TN,1.0
N#N=Nc1nc2c(n1C)ccc1c2cccc1,TP,0.75
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],TP,0.4
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,FP,0.5454545454545454
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,TP,0.8260869565217391
O=C/C=C(\CCC=C(C)C)/C,TN,0.5
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.5
BrCC1=C(Br)C(=O)OC1O,TP,0.5384615384615384
NC1c2ccccc2-c2c1cccc2,FP,0.4444444444444444
BrCC(=O)c1ccccc1,FP,0.7777777777777778
ClCc1ccc(cc1)C(F)(F)F,TN,0.5714285714285714
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,TP,0.8235294117647058
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,TP,1.0
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP,0.85
[O-][N+](=O)c1cccc2c1c(C)ccc2,TP,0.7142857142857143
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,NA,0.4444444444444444
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN,1.0
OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP,0.8181818181818182
CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,TN,0.391304347826087
FCC(F)(F)F,NA,0.0
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,TP,0.8
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,FN,0.4375
ONc1cc[n+](c2c1cccc2)[O-],TP,0.5
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP,1.0
CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,TP,0.3684210526315789
CCOCC(=O)O,TN,0.4
Oc1ccccc1/C=N/c1snc2c1cccc2,FP,0.7647058823529411
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],TN,0.6666666666666666
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,TN,0.9333333333333333
CNc1nc(OCC(F)(F)F)nc(n1)N,TN,0.75
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,TP,0.75
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,TN,0.6
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,FP,0.5263157894736842
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,1.0
CN(CCCNc1c2ccccc2nc2c1cccc2)C,TP,0.6842105263157895
CCc1nc2c(nc1CC)ccc(c2C)NC,TP,0.6666666666666666
CCCC/C=C/C=O,FN,0.6666666666666666
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,FP,0.4
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.8
NCCO,TN,0.375
c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,TP,1.0
Oc1cnnc(n1)O,FN,0.4166666666666667
CC1=CC1,NA,0.0
CN(C(=O)C#N)C,NA,0.0
CCCCCCCCCCCCCCCC[C@H]1CO1,TN,1.0
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,TN,0.3333333333333333
OC(=O)C(CC(=O)c1cccc(c1N)O)N,TN,1.0
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,TP,0.5416666666666666
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,TP,0.5714285714285714
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,TP,0.9615384615384616
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,TN,0.47619047619047616
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,TN,1.0
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,TP,0.7777777777777778
Clc1ccc(c(n1)C(=O)O)Cl,TN,0.5
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,FN,0.8461538461538461
CC(=O)Nc1snc2c1cccc2,FN,0.6666666666666666
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,TN,1.0
Cc1ccc(c(c1)N)N,FN,0.6363636363636364
CCC(=O)/C=C/C1C(=CCCC1(C)C)C,FP,0.25
CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,FN,0.7857142857142857
c1ccc(cc1)Cn1cncc1,TP,0.4090909090909091
ClCCN([P@]1(=O)NCCCO1)CCCl,TP,0.7692307692307693
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,TN,0.6666666666666666
OC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.8181818181818182
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,TN,0.391304347826087
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],TP,0.9090909090909091
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,TP,0.9444444444444444
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,1.0
[O-][N+](=O)c1ccc2c(c1)ncn2C,FP,1.0
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,TP,1.0
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,TN,0.7272727272727273
[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,TN,0.3333333333333333
ClCC(C(=C)Cl)Cl,FN,0.3
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,TN,0.4
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,1.0
NN(c1ccc(cc1)C)c1ccc(cc1)C,TP,0.5
FC(c1ccccc1)(F)F,TN,0.5
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,TP,0.7142857142857143
COc1ccc(c(c1)C)N,TP,0.5454545454545454
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,FN,0.42857142857142855
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,TN,0.7857142857142857
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN,0.7272727272727273
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,1.0
COc1ccc(cc1)N=O,TP,0.5
ClCC1=CC(=O)OC1,TP,0.4166666666666667
Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,TN,0.5
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,TN,0.6111111111111112
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,TP,0.9090909090909091
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,TN,1.0
Clc1nnc(c2c1cccc2)Cl,FP,0.6666666666666666
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.65
ClCC(CBr)(Br)C,TN,0.3333333333333333
OCN1[C@H](O)[C@H](N(C1=O)CO)O,NA,0.0
BrC(=C)C(=O)O,FP,0.3333333333333333
Nc1nc(N)c2c(n1)nc[nH]2,FP,0.5833333333333334
S=C=Nc1cccc2c1cccc2,TP,0.4166666666666667
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,TP,0.3333333333333333
BrC(c1ccccc1)C(=O)NCc1ccccc1,FP,0.46153846153846156
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.7142857142857143
BrCCCCBr,TP,0.75
COCC12OOC2(C)c2c(O1)cccc2,TP,0.6875
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN,0.5945945945945946
CC[C@H]([C@@H](CO)C)C,TN,0.5555555555555556
CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,TN,0.34
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,TP,0.7619047619047619
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,0.5
Clc1cccc(c1)c1nc2c(o1)cccc2,TN,0.9285714285714286
Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],TP,0.45
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],TP,0.75
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,TP,0.6
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,TN,0.7083333333333334
Cc1ccc(cc1)/N=N/NCc1ccccc1,TP,0.625
O=Cc1cccc2c1nccc2,TP,0.5714285714285714
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,TN,0.4482758620689655
[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,TP,0.8571428571428571
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,TN,1.0
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,FN,0.75
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,TP,1.0
ClCC[N+](CCCl)(C)[O-].Cl,NA,0.3
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,TP,0.5
Oc1ccc(cc1)c1ccc(cc1C)N,TP,0.6666666666666666
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,TN,0.5909090909090909
CCOP(=O)(SC(CC)C)SC(CC)C,NA,0.46153846153846156
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,TN,0.7272727272727273
ClC(c1ccccc1)(Cl)Cl,FN,0.5
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,TP,0.7
OC1OC(=O)C(=C1C)Cl,TP,1.0
OCCn1c(CO)ncc1[N+](=O)[O-],TP,0.6666666666666666
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,TN,0.41025641025641024
NC(=N)c1ccccc1,TN,0.36363636363636365
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,TN,1.0
CC(O[P@@](=O)(F)C)C,NA,1.0
OCc1ccc(cc1N)[N+](=O)[O-],TP,0.7692307692307693
O=C1C(O)CC(N1C)c1cccnc1,TN,0.5882352941176471
CCCCCC(=O)N,TN,1.0
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,FP,1.0
OC1C(O)c2cccc3c2c2c1cccc2cc3,FP,0.8
Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN,1.0
C/C=C/CC#N,TN,0.3333333333333333
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,TN,0.7272727272727273
CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,TN,0.9545454545454546
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,FP,0.7083333333333334
C/C=C/c1ccc(c(c1)OC)O,TN,1.0
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,FP,0.75
ONc1nc2c(n1C)ccc1c2nc(C)cn1,TP,0.5555555555555556
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP,1.0
Cc1nccc2c1[nH]c1c2cccc1.Cl,TP,0.9166666666666666
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,TP,0.7368421052631579
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,TN,0.43478260869565216
CN(N=O)C[C@H](O)C,TP,0.6666666666666666
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,0.8555555555555555
NC(=O)CN1C[C@@H](CC1=O)O,NA,0.21428571428571427
CCCCCO,TN,1.0
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,TN,0.6363636363636364
CC(C[C@H](N)C)C,TN,0.375
C=CCc1ccc2c(c1)OCO2,TN,0.6666666666666666
COc1cc2c(cc1OC)nc1c(c2OC)cco1,TP,0.875
C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,TN,0.3
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,TN,0.75
CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,TN,0.6
Oc1nncc2c1cccc2,TN,0.5833333333333334
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,TN,0.3333333333333333
c1ccc(cc1)/C=C/c1ccccc1,TN,0.8
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN,0.6153846153846154
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.4166666666666667
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,FP,0.9166666666666666
Nc1c2CCCCc2nc2c1cccc2,TP,0.4583333333333333
Nc1ccc2c(c1S(=O)(=O)O)cccc2,TP,0.5384615384615384
C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,TP,0.45454545454545453
Nc1ccc(cc1N)c1ccc(c(c1)N)N,TP,0.7142857142857143
OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,TN,0.43478260869565216
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,TN,0.6521739130434783
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,FP,0.8125
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,FN,0.6875
CC(=O)OCc1cccc(c1)[N+](=O)[O-],TN,0.8571428571428571
Oc1ccc(cc1)O,TN,0.75
COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,TN,0.7
CCN(S(=O)(=O)c1ccc(cc1)N)CC,FP,0.5
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,FN,1.0
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,TN,0.6
COc1ccc2c(c1)[nH]c1c2CC[N@@]2[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,1.0
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,TP,0.9444444444444444
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP,1.0
Clc1ccc(c(c1)N)N,TP,0.6666666666666666
CCCCCCOC[C@H]1CO1,FN,1.0
OC(=O)c1cccc(c1)C(F)(F)F,TN,0.5833333333333334
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,FP,0.5555555555555556
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,FP,0.5
CN(C(=O)Nc1ccc(cc1)Cl)C,TN,0.8333333333333334
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,TN,0.5454545454545454
O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,TN,1.0
NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.6956521739130435
ClC(=O)c1ccccc1Cl,TP,0.7272727272727273
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.7272727272727273
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,TN,0.7083333333333334
OC(=O)c1c(N)cccc1N,TP,0.6666666666666666
ClCc1ccccc1CCl,FP,0.6666666666666666
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,1.0
Nc1cccc2-c3c4c(-c12)cccc4ccc3,TP,1.0
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,TN,1.0
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,TP,0.9
[O-][N+](=O)c1ccc2c(c1)NCC2,TP,0.7692307692307693
O=C/C=C\c1ccco1,TN,1.0
N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,FP,0.4117647058823529
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,TP,1.0
Nc1nc(N)nc(n1)Cl,TN,0.6
COc1cc(ccc1NC(=O)C)[N+](=O)[O-],TP,0.6470588235294118
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,TP,0.7
CCC(=O)Nc1snc2c1cccc2,TN,0.6875
Cc1ccc2c3c1ccc1c3c(C2)ccc1,TP,0.7272727272727273
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,TP,0.8181818181818182
OC(=O)C[N+](C)(C)C,NA,0.0
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,TN,0.6153846153846154
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,1.0
ClCC(CCl)Cl,TP,0.42857142857142855
C(C[C@@H]1OC1)CC[C@@H]1OC1,FN,0.8
Clc1ccc(c(c1)C)O,TN,0.5
O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,NA,0.0
CC(CC1NC(=O)CNC1=O)C,TN,1.0
CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,TP,0.9
CCc1c(Br)c(Br)c(c(c1Br)Br)Br,TN,0.375
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
OC(=O)COc1ccccc1,TN,0.7
O=NN(c1ccccc1)C,FN,0.5
C=CCN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,FP,0.2857142857142857
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,TP,1.0
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,TP,1.0
CC(=O)O,TN,0.2727272727272727
ClCCN(c1cnc(nc1O)O)CCCl,FN,0.3333333333333333
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,1.0
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,TN,0.8636363636363636
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,TP,0.6666666666666666
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,TN,1.0
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,NA,0.65
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,TP,1.0
OCc1c2ccccc2cc2c1cccc2,TP,0.7
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,0.6875
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],TP,0.8461538461538461
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,NA,0.21739130434782608
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,TP,1.0
CNc1c(C)cc2c(c1N)cccn2,FP,0.5882352941176471
ClCC(=O)c1ccc(cc1)NC(=O)C,TP,0.47368421052631576
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,TN,1.0
Nc1ccc(c(c1)S(=O)(=O)O)N,TN,0.6363636363636364
COc1cc(OC)[nH]c(=O)n1,TN,0.5454545454545454
CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],TP,0.3333333333333333
OC(=O)Cn1cncn1,TN,0.38461538461538464
[O-][N+](=O)c1cccc(c1O)c1ccccc1,FP,0.7857142857142857
Cc1nc(N)nc(n1)N,TN,0.5
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN,0.8333333333333334
ClCc1ccc(cc1)OC,FP,0.5
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,TP,0.6111111111111112
Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,TN,0.5
O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,FN,0.45454545454545453
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],TP,0.9166666666666666
Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP,1.0
c1ccc2c(c1)cccc2,FP,1.0
CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.7272727272727273
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,TN,0.7777777777777778
OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,TN,0.3
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,FP,0.8888888888888888
C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN,1.0
CCC(=O)Nc1snc2c1cc(C)cc2,FP,0.7222222222222222
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,TP,0.7222222222222222
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP,0.7647058823529411
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,TN,0.9375
CS(=O)(=O)OCCCCOS(=O)(=O)C,TP,0.75
O1C[C@H]1c1ccc(cc1)c1ccccc1,TP,0.8888888888888888
O=Cc1c2ccccc2cc2c1cccc2,FP,0.5454545454545454
OC(=O)C1CC(N(C1(C)C)O)(C)C,TN,1.0
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,TP,1.0
CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,NA,0.5
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,TN,1.0
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,TP,0.9523809523809523
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,FP,0.5454545454545454
c1ccc2c(c1)ccc1c2nccc1,TP,0.9
ClC(=O)OCC1c2ccccc2-c2c1cccc2,TP,0.38461538461538464
CC(C(C)(C)C)OP(=O)(F)C,TN,0.6
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,TN,0.5714285714285714
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,0.35135135135135137
CC/C=C/C=O,FN,0.75
CC(Br)Br,NA,0.25
C[C@H]1CN1,NA,0.3333333333333333
C=CC(=O)NCCC[N+](C)(C)C,TN,0.42857142857142855
CCOC(=O)CNC(=O)C(Br)(C)C,TN,0.5333333333333333
Brc1ccc(cc1)[N+](=O)[O-],TP,0.8
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,TP,0.5384615384615384
ClCC(CCl)(CCl)CCl,NA,0.25
O=C1OC(=O)c2c1cc(cc2)C(=O)O,TN,0.5
CC(C(=O)NCc1ccccc1)Br,TP,1.0
Cc1c(NC)ccc2c1nccn2,TP,0.6666666666666666
Oc1ccc(cc1)C(c1ccccc1)(C)C,TN,0.875
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP,1.0
O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,TN,0.6666666666666666
Clc1cccc(c1)C(F)(F)F,TN,0.7777777777777778
O=C/C(=C(/C(=O)O)\Cl)/Cl,TP,0.36363636363636365
O=Nc1c(CC)cccc1CC,TP,0.4444444444444444
CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,TN,1.0
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,TP,0.5
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,TP,0.9166666666666666
Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.75
FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,FP,0.3793103448275862
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,TN,0.5833333333333334
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN,1.0
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,TP,0.7777777777777778
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,TN,0.5
N#CC1=C(SCCS1)C#N,NA,0.0
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN,0.4
OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,FP,0.5
CNC(=O)ON.Cl,TP,0.8571428571428571
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,TP,0.9230769230769231
O=C1C(=O)c2ccccc2-c2c1cccc2,TN,0.7777777777777778
CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,TN,0.6086956521739131
CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,TN,1.0
O=C=Nc1ccc(cc1)N=C=O,FP,0.5
OC1OC(=O)C=C1CCl,TP,1.0
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,TN,0.52
CCNc1nc(O)nc(n1)NC(C)(C)C,TN,0.6153846153846154
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,FN,0.9642857142857143
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,FN,0.7368421052631579
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,0.3333333333333333
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,TP,0.7142857142857143
CC(=O)Nc1cccc(c1)C,FP,0.8181818181818182
N#CCCCCC#N,TN,0.6666666666666666
CCOc1ccc(cc1)N=O,TP,0.5384615384615384
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
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,FN,0.75
ClNc1ccc2-c3c(Cc2c1)cccc3,TP,0.6153846153846154
CCOP(=S)(OCC(C)C)SCCl,TN,0.8181818181818182
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,TN,0.42857142857142855
Cc1ccc(c(c1)[N+](=O)[O-])N,TP,1.0
OCCOCCOCC,TN,1.0
O=C1CCCCCCCCCCCCCCO1,TN,1.0
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,TN,1.0
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,TP,0.6875
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP,1.0
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],TN,0.9583333333333334
CCCCN(CC[C@H](O)C)N=O,TP,0.6363636363636364
ClCC[N+](CCCl)(C)[O-],NA,0.2222222222222222
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,1.0
c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,TP,0.8
Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
CCN(N=O)C=O,TP,0.4444444444444444
[O-]P(=O)=O.[Na+].[Na+],NA,0.0
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],TP,0.6666666666666666
ONc1ccc(cc1)C(=O)C,TP,0.5
OC1=C(O)C(=O)C1=O,TN,0.5
CC(S)C,NA,0.0
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.9166666666666666
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],TN,0.6
[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,TP,1.0
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],FP,0.8666666666666667
CCc1ccccc1O,TN,0.5
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.7142857142857143
Cc1cc2ncccc2c2c1n(C)c(n2)N,TP,0.7368421052631579
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP,0.5454545454545454
O/N=C/C(=O)Nc1ccccc1,TN,0.2777777777777778
Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,FP,0.7142857142857143
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,TN,1.0
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.5909090909090909
Fc1c(N)cc(c(c1Cl)F)Cl,TN,0.36363636363636365
COS(=O)(=O)C,TP,0.375
Oc1nc(O)nc(c1)C(=O)O,TN,0.38461538461538464
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.8333333333333334
CC([N+](=O)[O-])C,FN,0.5
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,TP,0.5714285714285714
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.6875
c1cccs1,TN,0.2857142857142857
CC(CC(=O)CC(C)C)C,TN,0.5714285714285714
Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,TP,0.6666666666666666
Clc1cc(Cl)c(cc1Cl)Cl,TN,0.75
C=CCc1ccc(c(c1)O)O,FN,0.75
CCCC[C@H](COCCC#N)CC,TN,0.4666666666666667
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,TP,0.9090909090909091
[O-][N+](=O)c1ccc2c(c1)n[nH]c2,TP,1.0
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN,0.6923076923076923
Nc1ccc(cc1)/N=N/c1ccccc1,TP,1.0
O=c1ccc2c(o1)c1ccoc1cc2,TN,0.7142857142857143
Nc1ccc(cc1)CCc1ccccc1,TP,0.8571428571428571
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,TP,0.8148148148148148
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],TP,1.0
CCCCCCCCCCSCn1cc[n+](c1)C,FN,0.9230769230769231
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP,0.8235294117647058
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,TN,0.45454545454545453
CCOC(=O)C[n+]1csc2c1cccc2,TN,0.36363636363636365
O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,TP,0.55
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,FP,0.5454545454545454
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,FP,1.0
Nc1sc2c(n1)c(C)ccc2,FP,0.4666666666666667
ClC(c1ccccc1)Cl,FN,0.2857142857142857
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,TN,0.9333333333333333
O=Nc1ccc(cc1)C(=O)C,TP,0.5
CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,TN,1.0
O=NN1CC[C@H](C1)O,TP,0.7
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,TP,0.6153846153846154
Nc1ccc2c(c1)nc1c(c2)cccc1,TP,0.8333333333333334
[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],TN,0.3333333333333333
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,FP,0.5454545454545454
CC(c1ccc2c(c1)ccc1c2cccc1C)C,FP,0.6923076923076923
CC1=CC(=O)CC(C1)(C)C,NA,0.3
CC(=O)/C=C\C1=C(C)CCCC1(C)C,FP,1.0
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,TP,0.9230769230769231
Clc1ccc(c(c1)N)O,FN,0.5
[O-][N+](=O)c1cccc2c1n[nH]c2,TP,1.0
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,TN,1.0
O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,TP,0.875
CCC(CC(CC(Cl)C)Cl)Cl,FP,0.25
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,TP,0.7692307692307693
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.9230769230769231
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,NA,1.0
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,TN,1.0
Clc1c(Cl)cccc1Cl,TN,0.8
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,FN,0.42857142857142855
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,FP,1.0
CCCC[C@H](COC[C@H]1CO1)CC,FN,0.5833333333333334
CC1=CCC(CC1)C(O)(C)C,TN,1.0
CNNC,NA,0.0
CNP(=O)(N(C)C)N(C)C,NA,0.42857142857142855
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,TP,0.7333333333333333
NC(C(=O)O)CCS/C(=C/Cl)/Cl,FN,0.6153846153846154
O=C1C=CC(=O)c2c1cccc2,FN,0.6
ClC(=O)c1ccc(cc1)C(=O)Cl,TP,0.8333333333333334
C=C[C@H]1CCC=CC1,TN,0.2857142857142857
O=C(c1ccccc1)Nc1snc2c1cccc2,FN,0.4444444444444444
CCOc1ccc(cc1)N(C(=O)C)O,FN,0.5384615384615384
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,FP,0.6428571428571429
CCCCCCC[C@@H]1CCC(=O)O1,TN,1.0
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],TN,0.9333333333333333
OC(=O)c1ccc(o1)[N+](=O)[O-],TP,0.5384615384615384
CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,TP,0.5
CCOc1ccc(cc1)[N+](=O)[O-],TP,0.8333333333333334
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.6428571428571429
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,0.9333333333333333
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8888888888888888
c1cc2Cc3c4c2c(c1)ccc4ccc3,TP,0.7777777777777778
N[C@@H](C(=O)O)Cc1ccc(cc1)F,TN,0.6363636363636364
CCC(OC)(C)C,TN,0.42857142857142855
Nc1ccc2c(c1)c1ccccc1[nH]2,TP,0.8181818181818182
CCNN=NCC,NA,1.0
ClC[C@H](Cl)C,TP,0.375
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,TN,0.5833333333333334
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,TP,0.7333333333333333
CCCOC(=O)c1cc(O)c(c(c1)O)O,TN,0.5714285714285714
O=NN(Cc1ccc(cc1)Br)C,TP,0.8333333333333334
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,FP,0.5
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,TN,0.7894736842105263
OC(=O)C1=CC(N(C1(C)C)O)(C)C,NA,0.0
CC1=CC[C@H](CC1)C(=C)C,TN,1.0
O1CC1COc1ccc(cc1)Cc1ccccc1,TP,1.0
Nc1nc2c(s1)cccc2,FP,0.5384615384615384
N#CC1(O)CCCCC1,NA,0.375
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,TN,0.5833333333333334
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,TN,0.4
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,TN,1.0
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,TP,1.0
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,1.0
O=NN1CCN(CC1)C,TP,0.5
CC(=O)OCN=[N+](C)[O-],TN,0.2727272727272727
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,TP,0.4666666666666667
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,TN,0.8333333333333334
Oc1cccc(c1)/C=N/c1snc2c1cccc2,TP,0.9375
Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,TP,0.4666666666666667
OC(=O)c1cnccc1C(F)(F)F,TN,0.5
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,TN,0.7692307692307693
COc1c(N)cc(c(c1C)N)C,FP,0.5384615384615384
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.85
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,TN,0.56
OC1C2OC2c2c(C1O)cccn2,TN,0.6428571428571429
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN,0.6785714285714286
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.7222222222222222
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP,1.0
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,TP,0.9166666666666666
Cc1ccc(cc1)C(C)(C)C,TN,0.5
Cc1ccncc1,TN,0.375
CN(c1ccc(cc1)/N=N/c1ccccc1)C,TP,0.875
COc1c2oc(=O)ccc2cc2c1occ2,FN,0.75
Cl[C@@H]1CO1,NA,0.0
CC(=O)/C=C/c1ccc2c(c1)OCO2,FP,1.0
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,TP,0.7
OC(=O)/C=C/c1ccccc1,TN,0.8571428571428571
CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,TN,0.46153846153846156
O=C1c2ccccc2-c2c1c1ccccc1cc2,TN,0.8181818181818182
Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,TP,1.0
O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,NA,0.0
Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP,0.8
BrC(C1=C(Br)C(=O)OC1)Br,TP,0.5
Cc1ccc(cc1)N=NN(C)C,TP,1.0
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FN,0.45454545454545453
CCCC,TN,0.6666666666666666
COP(=S)(OC)Cl,NA,0.0
Cc1cc2cccnc2c(c1)C(=O)O,TN,0.6
[O-][N+](=O)c1ccc(c(c1)C)C,TP,0.7272727272727273
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,TP,0.8333333333333334
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,TN,0.75
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,TN,1.0
CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,FP,0.7727272727272727
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,TP,0.6470588235294118
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,TN,1.0
CNCCCN1c2ccccc2CCc2c1cccc2,TN,0.6
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FP,1.0
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,TP,0.8235294117647058
OC(=O)COc1ccc(cc1Cl)Cl.CNC,TN,0.8461538461538461
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,TN,0.7142857142857143
[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,TP,0.8571428571428571
[O-][N+](=O)c1ccccc1C(=O)C,FP,0.6428571428571429
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,TP,0.6818181818181818
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP,0.8181818181818182
ClC([N+](=O)[O-])Cl,TP,0.2857142857142857
CN(c1ccccc1)C,FP,0.8
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,TN,0.8571428571428571
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,TN,0.375
ClCC=C,TP,0.4
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,TP,0.3125
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,TN,0.7222222222222222
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.7272727272727273
OCc1ccc(cc1)C#N,TN,0.5
ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,TN,0.7727272727272727
NC(=O)c1cccnc1,TN,0.4666666666666667
NCCc1c[nH]cn1,TN,0.4
NC(C(=O)NCC(=O)O)CS,TP,1.0
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,TP,0.9523809523809523
ClCCN(P(=O)(O)N)CCCl,TP,1.0
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,TN,1.0
ClC[C@](CBr)(Br)C,TN,0.3333333333333333
CO/C(=C\C(=O)O)/C(=O)C(=C)C,TN,0.35714285714285715
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,TN,1.0
Nc1ccc(c(c1)[N+](=O)[O-])O,TP,0.75
OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,TN,0.5
S=C(Nc1ccccc1)Nc1ccccc1,TN,0.625
FC(OC(C(F)(F)F)Cl)F,NA,0.0
CCCCCCCCCCCCCC[C@@H]1OC1,TN,1.0
Nc1ccc2c(c1)c1ccccc1cc2,TP,1.0
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,TP,1.0
Nc1cc(Cl)c(cc1S(=O)(=O)O)C,FN,0.7142857142857143
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,TN,0.7142857142857143
C1C/C=C/CCC2C(CC/C=C\1)O2,TN,1.0
COC(=O)C,FP,0.42857142857142855
Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,TP,0.7647058823529411
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,TP,1.0
CN(c1ccc(cc1)N=Nc1ccccc1)C,TP,0.875
O(Cc1ccccc1)Cc1ccccc1,TN,0.6666666666666666
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,FN,0.5789473684210527
OC/C(=C(/CO)\Br)/Br,NA,0.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,TP,0.8235294117647058
CNc1ccccc1,FP,0.625
CCN([N+](=O)[O-])CCO[N+](=O)[O-],TP,0.6428571428571429
OCNC(=O)NCO,NA,0.2857142857142857
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,TN,0.5185185185185185
CC(OC[C@@H]1OC1)(C)C,TP,0.4444444444444444
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,TN,0.6153846153846154
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,TP,0.6666666666666666
C=CCOC(=O)c1ccccc1N,TN,0.6666666666666666
CCNC(=S)NCC,FP,0.5
Fc1cc2cccnc2c2c1nccc2,TP,0.6153846153846154
COCCc1ccc(cc1)OCC(CNC(C)C)O,TN,0.5238095238095238
Oc1cccc2c1C(=O)c1c(C2)cccc1O,FP,0.5333333333333333
NC(=O)NO,FN,0.375
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,TP,0.8461538461538461
CC(=O)Nc1cccc2c1nccc2,TP,0.6470588235294118
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,TN,0.5416666666666666
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],TP,0.6111111111111112
NC(=O)NCC=C,FN,0.4
c1ccc2-c3c(Cc2c1)cccc3,FP,0.6
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP,1.0
CCNC(=O)NC(=O)/C(=N/OC)/C#N,NA,0.0
C1C[N@@]2CC[N@]1CC2,TN,1.0
CCOC(=O)N(C)C,TP,0.4444444444444444
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,TN,0.23529411764705882
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,TN,0.7368421052631579
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,FP,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,0.6666666666666666
Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,TN,0.2903225806451613
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,TP,0.8260869565217391
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,FP,0.7333333333333333
Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],NA,0.22727272727272727
[O-][N+](=O)c1cccc2c1snc2Cl,TP,0.625
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,FN,0.76
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,FN,1.0
O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.4
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,TN,0.32432432432432434
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,TN,1.0
Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,TN,0.39285714285714285
COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],TN,0.8888888888888888
C[n+]1cccc(c1)C(=O)O,TN,0.4444444444444444
OC(=O)c1ccc(cc1)N,TN,0.5714285714285714
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,TN,1.0
[O-][N+](=O)c1cc(O)c(cc1Cl)N,TP,0.5714285714285714
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,TN,0.23076923076923078
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]3[N@@]4C[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,1.0
NCCCN(C)C,TN,0.5
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.8
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP,0.5454545454545454
CC1OC(C)CN(C1)N=O,TP,1.0
CCC(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.6428571428571429
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,TN,1.0
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,TP,0.9444444444444444
[O-][N+](=O)c1ccc2c(c1)csn2,TP,0.6
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,FP,0.5
O=CN(c1cccc(c1)Cl)O,TN,0.75
ClCC1=C(Cl)C(=O)O[C@H]1O,TP,1.0
COC(=O)c1ccccc1,TN,0.8571428571428571
C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,TN,0.8333333333333334
CC(=C)[C@@H]1CC=C(C(=O)C1)C,TN,0.4
Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.6666666666666666
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,FP,0.7058823529411765
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,TN,0.75
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,1.0
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,0.9545454545454546
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],TN,0.9411764705882353
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,TN,1.0
OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,TN,0.7727272727272727
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN,1.0
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,NA,0.22727272727272727
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP,0.7647058823529411
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,TP,0.55
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,1.0
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,TP,0.9
CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,FN,0.4117647058823529
C/C(=C/C)/C#N,TN,1.0
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,TN,0.7857142857142857
Oc1ccccc1c1nc2c(o1)cccc2,TN,0.6428571428571429
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.8571428571428571
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN,0.8947368421052632
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,TP,0.6785714285714286
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,TP,0.5483870967741935
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,FP,1.0
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],TP,0.625
OCNC(=O)C=C,TN,0.4444444444444444
C=CCc1ccccc1OC[C@@H](CNC(C)C)O,TN,1.0
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,TP,0.8181818181818182
c1ccc2c(c1)cnc1c2cccc1,TP,0.6363636363636364
OC(=O)c1cccc(c1C)[N+](=O)[O-],TP,0.6
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,TN,1.0
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,TN,0.35
Cc1ccc2c(c1)cccn2,TP,0.75
CN=NO,TP,1.0
O1C(C1c1ccccc1)c1ccccc1,FP,0.5714285714285714
Ic1cccc(c1)[N+](=O)[O-],TN,0.6
C=CCN=C=S,NA,0.2222222222222222
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],TP,0.75
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,TP,1.0
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN,0.8947368421052632
ClCC[N+](C)(C)C,FP,0.25
NC(=O)C1CO1,TP,1.0
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,TP,0.7142857142857143
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.47058823529411764
O=NN(CC(=O)COC(=O)C)C,TP,0.42857142857142855
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,FN,1.0
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,TN,1.0
Oc1ccc(c(c1)C)Cl,TN,0.5
CCSCCOP(=S)(OC)OC,FP,0.6666666666666666
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP,1.0
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,0.5333333333333333
OC(C(=O)O)Cn1cncn1,TN,0.38461538461538464
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,TP,0.8571428571428571
O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,FP,0.5294117647058824
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,FP,0.5
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP,0.8571428571428571
O=C1C=CC(=[N+]=[N-])C=C1,FN,0.42857142857142855
N#CCc1ccccc1,TN,0.5555555555555556
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,TP,0.8181818181818182
Clc1cccc(n1)Cl,TN,0.5
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,TP,1.0
O=c1oc2cccc3c2c2c1cccc2cc3,FP,0.8461538461538461
CCCCCCCCCCCCO,TN,1.0
[O-][n+]1cccc(c1)C1CCC(=O)N1C,TN,0.5882352941176471
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,TP,0.8
CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,TP,0.6
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,TN,1.0
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,TN,0.25
S=c1ssc(c1C)c1cnccn1,NA,0.0
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,TP,1.0
BrCC(=O)N(Cc1ccccc1)C,FP,0.5
OCc1nc(Nc2ccccc2)nc(c1)C1CC1,TN,0.6666666666666666
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,TN,0.5263157894736842
O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,TP,0.4166666666666667
CC(=O)/C=C/c1ccco1,TN,0.46153846153846156
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP,0.7857142857142857
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,TP,0.7777777777777778
OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9
[O-][N+](=O)c1ccc(c(c1)N)O,TP,0.75
ClCC(C(Br)(C)C)Br,FP,0.375
O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,FN,0.5454545454545454
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,NA,1.0
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,TN,0.38461538461538464
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,TN,1.0
Oc1ccc2c(c1)cccc2O,TP,0.8
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,TP,0.8888888888888888
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,TN,0.6428571428571429
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP,0.75
C[C@@H]1CC[C@H](CC1)C(C)C,TN,0.6
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,1.0
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,TN,1.0
COP(=S)(SCC(=O)NCC=O)OC,TN,0.5714285714285714
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,TN,0.43478260869565216
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,TN,1.0
[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,TP,1.0
OCC1OC(C(C1O)O)n1ccc(nc1=O)N,TN,0.9375
Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],TP,0.4666666666666667
COc1cc(ccc1OC)C[C@H]1CO1,TP,1.0
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,TN,1.0
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,TN,0.2857142857142857
COc1ccc(cc1)Nc1ccc(cc1)OC,TN,0.5714285714285714
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,TP,0.5789473684210527
NC(C(=O)O)CCCCNCC(C(=O)O)N,TN,1.0
C=CC(=O)OC[C@H]1CO1,FN,0.5
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP,0.6875
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,FN,0.8
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,TN,0.6086956521739131
BrC=C,NA,0.25
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.6666666666666666
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,TP,0.8181818181818182
CCCCCCOC(=O)C(=C)C,TN,1.0
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],TN,0.5263157894736842
c1ccc2c(c1)c(OCC1CO1)ccc2,TP,1.0
BrCC(C)(C)C,FP,0.2857142857142857
S=C=S,NA,0.0
Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP,0.8181818181818182
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,TN,0.75
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,TP,0.4782608695652174
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.7142857142857143
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8461538461538461
CCCCN(CCCO)N=O,TP,0.8181818181818182
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,TP,0.7692307692307693
OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O,FP,0.48
Nc1cccc(c1C)N,TP,0.8571428571428571
O=NN(C(=N)N[N+](=O)[O-])C,TP,0.5714285714285714
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,TP,1.0
c1ccc2c(c1)[nH]nn2,FN,0.4444444444444444
Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,TP,0.7222222222222222
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,FN,0.8666666666666667
Fc1ccc2c(c1)sc(n2)C(=O)C,TP,0.4375
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.48
CN=C=S,NA,0.2857142857142857
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.7692307692307693
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,FN,0.59375
[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,TP,0.8461538461538461
[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,FP,0.75
BrCc1cccc(c1)[N+](=O)[O-],TN,0.8181818181818182
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,TP,1.0
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,TN,0.6
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP,0.8461538461538461
ON1C(=O)CCC1=O,NA,0.25
CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,TN,0.42105263157894735
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP,0.9166666666666666
Fc1ccc2c(c1F)cccn2,TP,0.6923076923076923
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,0.84
CCCCOC[C@H]1CO1,FN,0.8888888888888888
CCCCCC[N+](=O)[O-],TN,0.875
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,TN,0.6153846153846154
NC(C(S)(C)C)C(=O)O,FN,0.3
OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,FP,0.5882352941176471
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,TN,0.5833333333333334
CC(=O)/C=C\c1ccccc1,FN,1.0
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,1.0
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,TP,0.65
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,TP,0.8
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,TP,0.7894736842105263
COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],FN,0.9166666666666666
Cc1ccc(c(c1)N)[N+](=O)[O-],FP,1.0
CCCCNc1snc2c1cccc2,TN,0.9285714285714286
O=c1ccc(c[nH]1)C(F)(F)F,FN,0.46153846153846156
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,TP,0.5
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,TP,0.35714285714285715
OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,TN,0.375
O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],TP,0.4666666666666667
CCl,NA,0.0
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,TN,1.0
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],TP,0.3
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,TP,0.8888888888888888
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,TP,0.8095238095238095
Clc1ccc2c(c1)cccc2,FP,0.875
CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,TN,0.41935483870967744
CSCNc1ccccc1C(=O)C,FP,0.46153846153846156
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,0.9666666666666667
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,TP,0.7058823529411765
O=CCCCC=O,FN,0.5
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,FP,0.8
Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,TN,1.0
N#CSCSC#N,NA,0.0
S(Cc1ccccc1)SCc1ccccc1,FN,0.42857142857142855
ClC1OC1CBr,TP,1.0
Cn1c(N)nc2c1cc1ccccc1n2,TP,0.6470588235294118
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,TN,1.0
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,TN,1.0
OC(=O)c1ccc(cc1N)[N+](=O)[O-],TP,0.7692307692307693
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,TP,1.0
C[C@@]1(CO1)C=C,FP,0.3
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,TN,1.0
C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,TP,0.5625
[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,0.8
C[C@H](CCl)O,FN,0.5
CC(c1ccccc1)Cl,TN,0.375
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],TP,0.6190476190476191
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,TP,0.6551724137931034
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,TN,0.7368421052631579
COS(=O)(=O)C(F)(F)F,NA,0.375
CCNc1nc(NC(C)C)[nH]c(=O)n1,TN,0.5714285714285714
CCOc1ccc2c(c1)sc(n2)N,TP,0.4666666666666667
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,TP,0.2727272727272727
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,TN,1.0
Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,TN,0.29411764705882354
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,TN,0.7857142857142857
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,FP,0.46153846153846156
CCOC(=O)CBr,FN,0.4444444444444444
CC(C(=O)O)N,TN,0.375
CC(C(=O)O)Cl,TN,0.375
CCC/C=C/C=O,TP,0.6666666666666666
CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,TN,0.3
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,TP,0.6363636363636364
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+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],TP,0.9
CC(Oc1ccc(cc1)Nc1ccccc1)C,FP,0.4444444444444444
Cc1ccc(cc1)NN=NCc1ccccc1,TP,0.6666666666666666
CCn1c(N)nc2c1c(C)cc1c2cccn1,TP,0.7368421052631579
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,FN,0.55
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,1.0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,TP,0.9333333333333333
Clc1ccc(cc1)CC[C@@H]1OC1,TP,0.6363636363636364
CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,TN,0.4146341463414634
Oc1cc(O)c2c(c1)oc(=O)cc2C,TN,0.625
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,TP,0.7368421052631579
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP,1.0
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.9375
C[n+]1cccc(c1)OC(=O)N(C)C,TN,0.3333333333333333
c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,TP,1.0
OCCN(c1ccc2c(c1)cccc2)CCO,TP,0.5384615384615384
OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,TN,0.36363636363636365
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,FP,0.5555555555555556
Cn1c(N)nc2c1cc1ccccc1c2,TP,0.6666666666666666
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,0.9493670886075949
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,TP,0.8
Cc1ccccc1c1ccccc1,FP,1.0
[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP,0.75
OC(=O)c1occc(=O)c1O,NA,0.35714285714285715
O=C(C(=C)C)OCCCCOC(=O)C(=C)C,TN,0.8888888888888888
Cc1nc2c(nc1C)ccc(c2C)N,TP,0.6428571428571429
CNC(=O)c1ccccc1,FP,0.4444444444444444
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,TN,0.3157894736842105
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,TP,0.4782608695652174
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,FP,0.55
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.8
CC(C=O)CC,TN,1.0
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,NA,0.0
FC(n1c(C)n[nH]c1=O)F,TN,0.2727272727272727
OCN=N,NA,0.0
O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,TP,0.4166666666666667
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,TP,0.5833333333333334
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,TP,1.0
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,TN,0.6363636363636364
Oc1ccc2c(c1)nccc2,TN,0.75
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,NA,0.0
O=C(Nc1ccccc1)CC(=O)C,TN,0.6923076923076923
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,FN,0.45
CCCCC#N,TN,0.6666666666666666
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,FP,0.6666666666666666
OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,TP,0.631578947368421
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP,1.0
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.8333333333333334
O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,FP,0.3181818181818182
CC/N=[N+](/CC)\[O-],TN,1.0
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN,1.0
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,FP,0.56
O=C1c2ccccc2-c2c1ccc1c2cccc1,FN,0.9090909090909091
Clc1ccc2c(c1)c1ccccc1o2,FN,0.8181818181818182
NC(=N)S(=O)O,NA,0.0
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,TP,0.5454545454545454
COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,FP,0.24
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],TP,0.9473684210526315
CN([N+](=O)[O-])C,TP,0.36363636363636365
CN1C=CN(C1/C=N/O)CCOCC#C,TN,0.4444444444444444
CC1(OC1)c1ccc(cc1)Br,TN,0.6
O[C@@H]1OC(=O)C(=C1Cl)Cl,TP,1.0
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,TN,0.6875
CCC(C)C,TN,0.4
Cc1ccc(c2c1ccc1c2cccc1)C,TP,0.9
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,FN,0.5454545454545454
C[C@H](C(=O)NCC(=O)O)S,FP,0.35714285714285715
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,TP,0.7391304347826086
Brc1ccccc1c1ccccc1,FP,0.7777777777777778
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP,1.0
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,TN,0.43333333333333335
c1ccc(cc1)c1ccccc1c1ccccc1,FP,1.0
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.8
CC1OC(C)OC(OC(O1)C)C,NA,0.25
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.7058823529411765
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8947368421052632
CC(COC(=O)C(=C)C)O,TN,0.5454545454545454
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,TP,0.9333333333333333
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,0.5428571428571428
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,TN,1.0
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
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,TP,1.0
O=NN1CCCCCC1,TP,1.0
Cn1c(O)nc(nc1=O)NC(C)(C)C,TN,0.42857142857142855
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
OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN,0.9090909090909091
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,TN,1.0
C=CCN(CC=C)N=O,TP,0.3333333333333333
OCCC(CCC=C(C)C)C,TN,1.0
CNc1ccc2c(c1C)ncc(n2)C,TP,1.0
COP(=O)(OC=C(Cl)Cl)OC,FN,0.25
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,TP,0.631578947368421
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,0.9629629629629629
CC1c2ccccc2-c2c1cc(C)c(c2)C,TP,1.0
ClC(Br)(Cl)Cl,NA,0.0
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,TN,1.0
O=C1c2cc(ccc2OC21CC2)C(=O)C,TN,0.35714285714285715
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,NA,0.6538461538461539
CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.36
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TN,0.8181818181818182
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP,0.8333333333333334
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,TN,0.5882352941176471
N[C@H](C(=O)O)CSCCCl,TP,1.0
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,TP,0.8461538461538461
CNCCN(c1ccccn1)Cc1ccc(cc1)OC,TN,0.7142857142857143
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],TP,0.6666666666666666
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,TP,1.0
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP,0.8
CN(C(=N)N(C)C)C,NA,0.0
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,TP,0.9
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.8333333333333334
OCCc1cc(N)cc(c1N)[N+](=O)[O-],TP,0.6
NC(=O)Nc1ccc(cc1)Br,TN,0.5833333333333334
CON(C(=O)Nc1ccc(cc1)Br)C,FP,0.5625
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,FP,0.6666666666666666
COc1ccc2c(c1)sc(n2)N,TP,0.5
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,0.7647058823529411
CNC(=O)Nc1ccccc1,TN,0.6363636363636364
CCCCN(CCC(=O)C)N=O,TP,0.5833333333333334
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,1.0
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,1.0
CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,TP,0.5384615384615384
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],FP,0.8461538461538461
CNC(=O)Oc1cccc2c1cccc2,FP,0.7692307692307693
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,TN,0.38095238095238093
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,TN,1.0
CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,TN,0.55
[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],TP,0.9230769230769231
CCc1cccc(c1N)CC,FN,0.7777777777777778
O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,TN,0.4
CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN,0.7037037037037037
ONc1ccc(c(c1)[N+](=O)[O-])C,FP,0.6
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,TP,0.7058823529411765
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,TN,1.0
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,1.0
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.85
OCc1ccc2-c1cc(ccc2C)C(=C)C,TP,0.6111111111111112
O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,TP,0.4444444444444444
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,TP,0.7222222222222222
c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,FP,0.25806451612903225
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
COc1cc(CNC(=O)C(Br)C)ccc1OC,TP,1.0
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,1.0
[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,TP,0.3684210526315789
CC(CO)Cl,TP,1.0
Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,TN,0.375
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,TP,0.625
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,TP,0.8947368421052632
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,0.6666666666666666
Nc1ncn[nH]1,FN,1.0
ClCC(Cl)Cl,NA,0.0
NCC[C@H](N)C,TN,1.0
Nc1ccccc1.Cl,FP,0.8
O=NN1CCCC1,TP,0.8333333333333334
NCCc1c[nH]c2c1cccc2,TN,0.9166666666666666
COP1(=S)OCc2c(O1)cccc2,TP,0.35294117647058826
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,TP,0.35294117647058826
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,0.6388888888888888
Nc1ccccc1S(=O)(=O)O,FN,0.6363636363636364
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,TN,0.5
OOC([C@@H]1CC[C@H](CC1)C)(C)C,FN,0.36363636363636365
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,TN,0.2631578947368421
NC(C(=O)O)CSC(C(Br)Br)(F)F,FN,0.5384615384615384
Oc1ccc2c(c1)nc(n2C)N,FP,0.6666666666666666
Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,1.0
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP,0.8636363636363636
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,TN,1.0
CC12CCC(C2(C)C)CC1(C)O,TN,0.35714285714285715
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
C=Cc1ccccn1,TN,0.4166666666666667
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,NA,0.0
[O-][N+](=O)c1cnc(n1C)C,TP,0.5714285714285714
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,FN,1.0
O=c1n(CC2CO2)sc2c1cccc2,FP,0.5789473684210527
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP,0.7692307692307693
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,TN,0.6363636363636364
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,TP,1.0
Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,TP,0.7368421052631579
Cl/C=C/CSCC(C(=O)O)N,FP,0.4166666666666667
CCCC(=O)OC1CCCCC1,TN,0.7272727272727273
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,TP,0.9411764705882353
Brc1c(O)c(Br)c(c(c1Br)Br)Br,TN,0.42857142857142855
O=Nc1n(C)cnc1c1ccccc1,TP,0.5
CCC(=O)C(=O)CC,TP,0.42857142857142855
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,1.0
CC/N=N/O.[K+],TP,0.8333333333333334
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,0.4146341463414634
ON1CN(Cl)CN(C1)Cl,NA,0.0
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,TN,1.0
BrCC(=C)Br,NA,0.25
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP,0.7407407407407407
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],TP,1.0
O=CC(=O)O,TP,0.2222222222222222
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,TP,0.9411764705882353
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,TP,0.22857142857142856
CNCC(c1ccc(c(c1)O)O)O,TN,1.0
COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,TN,0.7619047619047619
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,TN,0.375
C1CCNC(=O)N1N=O,TP,0.5454545454545454
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,TP,0.6956521739130435
O(CC1OC1)CCOCC1OC1,TP,1.0
O=C=Nc1cccc2c1cccc2N=C=O,FP,0.45454545454545453
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,TP,0.75
ONc1ccc(cc1)[N+](=O)[O-],TP,0.5555555555555556
NC(=O)c1ccccc1O,FP,0.5833333333333334
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,FP,0.5714285714285714
C/C=C\C=C/C=O,TP,1.0
C1COC1=O,FN,0.375
CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP,0.9230769230769231
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP,1.0
OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,TN,0.9464285714285714
COP(=O)(SC)OC,FP,0.3333333333333333
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,TN,0.44
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.9
COC(=O)c1ccccc1NC,TN,0.6153846153846154
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,TN,1.0
NNc1nnc(c2c1cccc2)NN,TP,0.7
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,FP,0.9375
Oc1cc(Cl)c(cc1Cl)O,TN,0.7142857142857143
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,FP,0.5714285714285714
Fc1cnc2c(c1)cccc2,TN,0.75
O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],NA,0.0
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,TN,1.0
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,TN,0.5
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP,1.0
ONc1ccc(cc1)N=O,TP,0.45454545454545453
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,TN,0.6666666666666666
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,0.8765432098765432
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP,0.6875
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,TN,1.0
O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],TP,0.47619047619047616
CNc1snc2c1cccc2,TN,0.6153846153846154
CCCCCCCCC=C,TN,1.0
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],TP,0.5185185185185185
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,NA,0.0
Cc1cc(nc(n1)N)C1CC1,TN,0.6666666666666666
COC(=O)c1ccc(cc1)CN(N=O)C,TN,0.5
[O-][N+](=O)NC(=N)N(N=O)CCCC,TP,0.9285714285714286
[O-][n+]1ccc(cc1)[N+](=O)[O-],TP,0.4444444444444444
CSc1cc(SC)c(c(c1N)C)N,TP,0.2727272727272727
CC1(CO1)C=C,FP,0.3
Cc1ccc(c(c1O)C)C,TN,0.625
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,NA,0.6666666666666666
O[C@@H]([C@H]1CO1)CO,FN,1.0
O=Cc1ccc2c(c1)OCO2,TN,0.6363636363636364
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,TP,1.0
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,NA,1.0
N#N=NCCC(c1ccccc1)c1ccccc1,TP,0.46153846153846156
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,TN,0.6666666666666666
CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,TP,0.8333333333333334
Oc1cccc2c1c(O)c1c(c2)cccc1O,FP,0.7
CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,TP,0.9565217391304348
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],TP,0.3888888888888889
O=C/C=C\c1ccccc1OC,FN,0.5
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.7777777777777778
Cc1cc(O)nc(n1)S,TN,0.5384615384615384
c1ccc(cc1)Oc1ccccc1,TN,0.6
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,TP,0.5263157894736842
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,TN,0.5263157894736842
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,FP,0.6470588235294118
CC(=O)Nc1ccccc1,FP,0.7777777777777778
CC(=O)NNc1ccccc1,TP,0.5833333333333334
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],TP,0.8571428571428571
C[n+]1cccc(c1)OC(=O)N(C)C.Br,TN,0.3076923076923077
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.6363636363636364
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,1.0
Cn1sc(cc1=O)Cl.Cn1sccc1=O,TP,0.7272727272727273
OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],TP,0.7368421052631579
Br[C@H](CBr)COC(=O)C=C,FN,0.5
Nc1nc2c([nH]1)cccc2,FP,0.5
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
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.9
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP,0.5882352941176471
CCN(c1cccc(c1)O)CC,TP,0.6
CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],TP,0.46153846153846156
CC1CCCC2(C1(O)CCCC2)C,TN,1.0
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,TP,1.0
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,FN,0.3333333333333333
[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,TN,0.2962962962962963
O=C1C=C(C)C(=O)c2c1cccc2,TP,0.6923076923076923
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,NA,0.0
ClCC1=C(Cl)C(=O)OC1O,TP,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,1.0
Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,1.0
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN,0.88
ONc1ccc(cc1)Oc1ccccc1,TP,0.625
Clc1cc(Cl)c(c(c1)Cl)O,TN,0.5555555555555556
ClCCCC(=O)N(c1snc2c1cccc2)C,TN,0.7368421052631579
CCNc1nc(N)nc(n1)Cl,TN,0.8
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,TP,0.7931034482758621
COc1cc(ccc1O)C(=O)C,TN,0.6923076923076923
S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,FP,0.3125
ClC[C@@H](CBr)Cl,TP,0.42857142857142855
CC1CCC2CC1C2(C)C,TN,0.5555555555555556
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,TP,0.78125
Nc1ccc(cc1)Sc1ccccc1,TP,0.8571428571428571
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,TP,0.47368421052631576
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,FP,0.7058823529411765
[O-][N+](=O)CCl,TP,0.2857142857142857
CN,NA,0.6666666666666666
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,TP,1.0
O=C1c2ccccc2C(=O)c2c1cccc2,TP,0.5555555555555556
Oc1ccc2c(c1)nc([nH]2)N,FN,0.5833333333333334
Nc1cccc2c1cccc2,TP,1.0
CCC(=O)C(=O)C,FP,0.5
OC1C=Cc2c(C1O)ccc1c2cccc1,TP,0.9285714285714286
O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,TN,1.0
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,TP,0.5882352941176471
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,TN,0.8
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP,0.6923076923076923
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,0.46153846153846156
CC1(CO1)C1CO1,TP,1.0
O=C/C(=C/c1ccccc1)/Br,FN,0.36363636363636365
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,FN,1.0
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,TN,0.35714285714285715
CN(C1CCCCC1)C,TN,0.3333333333333333
CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,FP,1.0
O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,TN,1.0
CCC(OS(=O)(=O)C)C,TP,1.0
C=CCc1ccc(c(c1)OC)O,TN,0.8333333333333334
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN,0.6363636363636364
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN,1.0
O=Cc1ccc(o1)[N+](=O)[O-],TP,0.5384615384615384
N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,TN,0.4090909090909091
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,NA,0.0
Nc1ccc(cc1)[N+](=O)[O-],TP,0.7777777777777778
[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,TP,0.9090909090909091
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.9230769230769231
CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],FP,0.4782608695652174
Clc1cccc2c1cccn2,TP,0.75
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,TP,1.0
Nc1cccc2c1nc1c(N)cccc1n2,FP,1.0
N#CCc1ccccc1[N+](=O)[O-],TP,0.5384615384615384
[O-][N+](=O)CCC,TN,0.625
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,TP,0.2962962962962963
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.7272727272727273
Cl[C@@H](c1ccccc1)C(=O)Cl,TP,1.0
OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,TN,1.0
ClC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.8333333333333334
CCN(C(=N)N[N+](=O)[O-])N=O,TP,0.6428571428571429
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,0.6428571428571429
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],TP,0.4666666666666667
[O-][N+](=O)c1ccc(c(c1)O)N,TP,0.7272727272727273
OCCCCCCCCCCCCCCCCCC(=O)O,TN,0.5
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,TP,0.9
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,TN,0.23076923076923078
Nc1ccc(cc1)c1ccc(cc1)N,TP,1.0
COc1nncc2c1cccc2,TN,0.5833333333333334
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,TN,0.30434782608695654
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,TP,0.7058823529411765
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,FP,0.21428571428571427
NCCNC(=O)c1ccc(cn1)Cl,TN,0.2608695652173913
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],FP,0.8214285714285714
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,FP,0.7391304347826086
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,TP,0.9444444444444444
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.6111111111111112
COc1c(C(=O)O)c(O)nc2c1cccc2,FP,0.3888888888888889
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,TN,0.7368421052631579
O=C([C@@H]1OC1)NCc1ccccc1,TP,1.0
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,TN,0.6363636363636364
Fc1ccc2c(c1)sc(n2)C(O)C,FP,0.4375
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,TN,0.8421052631578947
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,TP,0.8
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN,0.6521739130434783
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,FN,0.5454545454545454
O(Cc1cccc2c1cccc2)C[C@H]1CO1,TP,1.0
Cc1cc(C)c2c(c1N)nsn2,TP,0.5714285714285714
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,TP,1.0
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,FP,0.2631578947368421
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,TP,0.6666666666666666
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,TP,1.0
O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,TP,0.5
CC(O)C,TN,0.5
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
O=C1C=CC(=NC(=O)C)C=C1,TN,1.0
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,FP,0.75
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP,1.0
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,TP,0.7368421052631579
Cc1cc(C)c2c(c1)ccc1c2cccc1,TP,0.8181818181818182
OC(=O)C(Cn1cncc1)N,FN,0.26666666666666666
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,TN,0.9444444444444444
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,FN,0.5652173913043478
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.42857142857142855
ClCC[N+](C)(C)C.[Cl-],FP,0.3
O=NN1CCN(CC1)N=O,TP,0.6666666666666666
COc1cccc(c1)N,TP,0.7777777777777778
Nc1ccc2c(c1)cc1c(c2)cccc1,TP,0.875
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,TN,1.0
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],TN,0.875
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,TP,0.7083333333333334
OC(=O)CC[C@@H](C(=O)O)N.[K+],TN,0.8888888888888888
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,1.0
O=CC1=CCCC2(C1(C=O)C2)C,TP,0.42105263157894735
OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,TN,0.5
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,TP,1.0
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,TP,0.8
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,0.9523809523809523
CCc1cccc(c1NC(=O)C)CC,FP,0.6153846153846154
C[C@]12CC[C@H](CC1)C(O2)(C)C,TN,0.3
C=Cc1ccccc1C=C,TN,0.4444444444444444
[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,TN,0.35294117647058826
c1ccc(cc1)/N=N/c1ccccc1,TP,1.0
OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,TN,0.45
O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],TP,0.8888888888888888
Cc1cccc(c1)O,TN,0.8
CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.6875
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,TN,0.56
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,FP,0.9285714285714286
COc1ccc(c(c1)OC)N.Cl,TP,0.9
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,TN,0.45454545454545453
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,TN,1.0
Nc1ccnc2c1cccc2,FP,0.75
Nc1ccc(c(c1)Cl)C,TP,0.9
CN(c1ccc(cc1)N(C)C)C,FN,0.8
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,TN,1.0
CCCCCC/C=C\CCCCCCOC(=O)C,TN,0.6666666666666666
OC[C@@H](CBr)Br,TP,0.42857142857142855
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,FN,0.5833333333333334
Clc1ccc(c(c1)Cl)O,TN,0.6666666666666666
NNc1ccccc1.Cl,TP,0.8333333333333334
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,TP,1.0
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.9090909090909091
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,TN,0.85
Fc1cnc2c(c1)c1ncccc1cc2,TP,0.8461538461538461
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN,1.0
CNC(=O)Oc1ccccc1OC(C)C,FN,0.5384615384615384
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,TP,1.0
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.6363636363636364
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,TP,0.29411764705882354
Fc1ccc2-c3c([C@H](c2c1)C)cccc3,TP,1.0
CCCCCC(/C=C/C=O)O,TN,0.4166666666666667
Nc1ccc(cc1)O,FP,0.5555555555555556
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,TP,0.5217391304347826
Nc1c2ccccc2nc2c1cccc2.Cl.O,TP,0.8
Cc1ccc(c2c1cccc2)C,FP,0.8571428571428571
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,TP,0.92
CC1=CC(O)C2CC1C2(C)C,TN,1.0
C1CCC(CC1)NC1CCCCC1,TN,0.3333333333333333
[N-]=[N+]=CC(=O)NCC(=O)NN,TP,0.6153846153846154
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,TN,1.0
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.7142857142857143
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,TN,0.6666666666666666
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,FN,1.0
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,1.0
OCCCN=N,FN,0.2857142857142857
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,0.7272727272727273
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,0.967741935483871
CC(=O)c1ccc[nH]1,FN,0.8888888888888888
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,TN,0.8125
OCCOC(=O)C=C,TN,0.75
CCCCN(CCC(=O)OC)N=O,TP,0.5384615384615384
CC/C=C\C#N,TN,0.2857142857142857
ClCCSCc1ccccc1,FN,0.4444444444444444
Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,TP,0.35
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],TP,0.8571428571428571
Oc1cnc2c(c1)cccc2,FP,0.5454545454545454
OC(=O)CCCCCCCCC(=O)O,TN,0.8
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP,0.8695652173913043
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,FP,0.3333333333333333
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,TP,1.0
Brc1cccc(c1)c1ccccc1,TN,0.8571428571428571
C1CCC2(CO1)CO2,FN,1.0
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP,0.7222222222222222
CSc1ccc(cc1)Cl,TN,0.45454545454545453
O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP,0.6666666666666666
S=P(N1CC1)(N1CC1)N1CC1,NA,0.42857142857142855
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,TN,1.0
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,TP,0.7142857142857143
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP,0.8125
Clc1c(O)cccc1Cl,TN,0.7777777777777778
Cc1cccc(c1)C,TN,0.8333333333333334
C=CC(=O)OCCCCCOC(=O)C=C,TN,1.0
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,TN,0.9285714285714286
CC(CNc1snc2c1cccc2)C,TN,0.6666666666666666
C[C@H](CNC[C@H](O)C)O,TN,0.42857142857142855
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,TP,0.9285714285714286
O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,TN,0.6428571428571429
O=c1ccc2c(o1)cccc2,FN,0.6153846153846154
O=NN1C[C@H](C)C(=O)NC1=O,TP,0.5
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP,0.9166666666666666
Ic1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.6666666666666666
OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,TN,0.5
Cc1ccc(c(c1)O)C(C)C,TN,0.6363636363636364
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,TN,1.0
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,TN,0.36363636363636365
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP,1.0
CCCN(CCCCO)N=O,TP,0.8181818181818182
CCN(N=O)CC,TP,0.625
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,FN,0.75
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.6875
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,TN,0.4
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN,0.6
ClCC#N,NA,0.0
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP,0.6896551724137931
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,TP,0.7272727272727273
OC(=O)c1ccco1,TN,0.4
CCCCB(CCCC)CCCC,FN,0.4
O=NN(C)C,TP,0.42857142857142855
O=C/C=C\c1ccccc1,FN,1.0
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.5217391304347826
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,FN,0.5666666666666667
COC(=O)C(NC(=O)C)CSCC(Br)C,TP,1.0
O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2,FN,0.46153846153846156
O=NN(C(=O)O/N=C(\SC)/C)C,TP,0.4666666666666667
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,TP,0.5925925925925926
C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,TP,0.4375
C[C@]1(OC1)c1ccccc1,TP,1.0
O=NN(C(=O)N)C,TP,0.5
ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,TP,0.8125
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,TN,0.39285714285714285
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.875
ON1CN(Cl)CN(C1)Cl.[K+],NA,0.0
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],TP,0.3333333333333333
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,TP,0.6842105263157895
O=C1c2ccccc2-c2c3c1cccc3ccc2,FN,0.9090909090909091
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,TN,0.75
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP,1.0
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.5714285714285714
OC(=O)/C=C/C(=O)CC(=O)C,TN,0.3
NC=O,NA,0.0
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,TN,0.41025641025641024
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,TP,0.5714285714285714
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,TP,0.6190476190476191
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,TN,0.6470588235294118
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,TP,0.7777777777777778
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,TP,1.0
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8571428571428571
OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TN,0.8
O=C([C@@H]1OC1)Nc1ccccc1,TP,1.0
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP,0.9375
OC[C@H]1CCCO1,TN,1.0
Cc1ccc(cc1NCC)O,FN,0.5
Oc1nc(Cl)nc(n1)Cl,NA,0.2222222222222222
CCN(c1ccc(cc1)N)CC,FN,0.625
Nc1ncnc2c1ncn2C,TP,0.5833333333333334
BrCCSC[C@@H](C(=O)OC)NC(=O)C,TP,1.0
COC1OC1(C)C,TP,1.0
Cc1cccc2-c3c([C@H](c12)C)cccc3,TP,1.0
Nc1cccc(c1)O,TP,0.5454545454545454
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,TN,0.5925925925925926
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,TP,1.0
CC(F)(F)F,NA,0.0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,TN,0.5
Cc1ccccc1C,TN,0.8
O=NN(Cc1ccccc1)C,TP,0.7272727272727273
CCN,TN,0.2857142857142857
CCCCCc1cc(O)cc(c1)O,TN,0.6666666666666666
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,TN,1.0
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,TN,0.65
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,TP,1.0
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,FP,0.9444444444444444
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,TP,0.8
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,TN,1.0
Nc1nc2c(n1C)cc1c(n2)nccc1,FP,0.5263157894736842
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,TP,0.625
O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,TN,0.3076923076923077
Cc1cccc(c1)C(=O)O,TN,0.7777777777777778
O=C(c1ccccc1)c1ccccc1,FP,0.5
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,FN,0.5333333333333333
CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,FP,0.8947368421052632
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,TP,0.23809523809523808
O=NN(C(=O)Oc1cccc2c1cccc2)C,TP,0.5
NN(Cc1ccccc1)Cc1ccccc1,TN,0.3333333333333333
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
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,TP,0.6428571428571429
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],FP,0.5454545454545454
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,FN,1.0
Cc1cccc2c1nn[nH]2,TN,0.5454545454545454
O[C@@H]1COC(=C(C1=O)O)C,TP,1.0
N#CC(C(C#N)(C)C)(C)C,NA,0.0
COc1cc(OC)c(cc1C1OC1C)OC,TP,0.4
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,0.9696969696969697
CC[C@H]([N+](=O)[O-])[C@H](O)C,TN,0.5454545454545454
Oc1cccc(c1)Nc1ccccc1,TN,0.6363636363636364
Clc1cccc2c1cccc2,TP,0.875
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.4444444444444444
CC(=C)c1ccccc1,TN,0.3125
OC(=O)CCC(=O)CC(=O)C,TN,0.4444444444444444
CCCC(=O)Nc1snc2c1cccc2,TN,0.7647058823529411
O=NN(C(C(=O)C)OC(=O)C)C,TP,0.5
NCCCNCCCCN(N(N=O)O)CCCN,FN,0.4166666666666667
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,TP,0.46875
OC(CO)CN=N#N,TP,0.6363636363636364
FC(C1=C(C=N[N]1)C(=O)O)F,NA,0.0
c1ccc2c(c1)Sc1c(N2)cccc1,TN,0.375
COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,TP,0.5
CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,FN,0.5789473684210527
O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,TP,1.0
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,TP,0.9166666666666666
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,TN,1.0
OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,TN,0.631578947368421
CCn1c2ccc(cc2c2c1cccc2)N.Cl,TP,0.9230769230769231
Nc1nccs1,TP,0.26666666666666666
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.8
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,TP,1.0
OC(=S)c1ccccc1,TN,0.25
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN,1.0
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,TN,0.95
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,TP,0.6666666666666666
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,TN,0.4
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,FN,0.7727272727272727
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,1.0
Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,0.7272727272727273
Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,FP,0.4
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,FP,0.875
COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,FP,0.5
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.8888888888888888
ClCC=CCCl,TP,1.0
CC(OS(=O)(=O)C)C,TP,0.5555555555555556
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0
NC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.8333333333333334
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,FN,0.5
OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,FN,0.5882352941176471
ONc1ccc(cc1)Cl,TN,0.6666666666666666
Cc1ncc[nH]1,TN,0.2727272727272727
Nc1cc([N+](=O)[O-])c(cc1Cl)N,TP,0.6923076923076923
O=NN(COC(=O)C)C,TP,0.5384615384615384
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],TN,0.9565217391304348
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,TN,0.6153846153846154
C1CCC=CC1,TN,0.3333333333333333
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN,0.6071428571428571
C[C@@H](c1ccccc1)N(C)C,TN,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,1.0
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.6818181818181818
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,TP,0.8
OCCCc1ccccc1,TN,0.4444444444444444
N#CC(=Cc1ccccc1Cl)C#N,FN,0.5
Cc1cccc2c1c1cc3ccccc3cc1cc2,TP,0.8888888888888888
OCC(C(=O)O)N,TN,0.3333333333333333
BrC(C1=C(Cl)C(=O)OC1)Br,TP,0.5
C[N+]1(C)CCOCC1.Cl,TN,0.8333333333333334
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,FP,0.3
CCC(=O)O.[Na+],TN,0.8
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,TN,0.631578947368421
OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],TP,0.36363636363636365
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,FN,0.7083333333333334
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,TP,1.0
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,TN,1.0
ClCCN(C(=O)NC1CCC(CC1)C)N=O,TP,1.0
C=CC(=O)OCC(C)(C)C,TN,0.7777777777777778
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,0.6470588235294118
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,0.5483870967741935
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,TN,0.6666666666666666
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,TP,1.0
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,TN,0.6666666666666666
CN[C@H](Cc1ccccc1)C,TN,0.5
OC(=O)c1ncc(cc1Cl)C(F)(F)F,TN,0.4117647058823529
[O-][N+](=O)c1cncn1C,TP,0.46153846153846156
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,TP,1.0
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,TN,0.5555555555555556
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN,0.5882352941176471
O=S1(=O)CCCO1,TP,0.625
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,TN,0.39285714285714285
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN,1.0
Nc1ccc2c(c1)oc1c2cccc1,FN,0.6
O=NN(C(=O)N)CCCC(=O)O,TP,0.6153846153846154
[O-][N+](=O)NC,NA,0.25
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,TP,0.7272727272727273
OCOC(C)(C)C,TN,0.2857142857142857
COc1cc(OC)c2c(c1)OC1C2C=CO1,TP,0.4375
COC(=O)c1ccc(cc1)C,TN,0.6666666666666666
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,FN,1.0
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,TN,0.5625
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,TN,0.65
Nc1[nH]cc2-c(n1)ncn2,FP,1.0
O1CCOCCOCCOCCOCC1,TN,1.0
C/C(=C/COC(=O)C)/CCC=C(C)C,TN,0.5
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP,0.6428571428571429
O=C(C(Br)(C)C)NCc1ccccc1,FP,0.46153846153846156
O=C(Nc1ccc(cc1)C)CC(=O)C,TN,0.6923076923076923
CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,FN,0.45454545454545453
CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,NA,0.7714285714285715
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,FP,0.6363636363636364
CCOCCOCC,FN,1.0
ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,TN,0.38461538461538464
FS(=O)(=O)F,NA,0.0
CCC(=O)C=C,TP,0.42857142857142855
ClCc1ccc(cc1)Cl,TN,0.5714285714285714
[O-][N+](=C1CCCC1)[O-],NA,0.2857142857142857
[O-][N+](=O)c1ccc2c(c1)cccc2C,TP,1.0
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,TN,0.9047619047619048
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,FP,0.2727272727272727
c1ccc(cc1)c1ccc(cc1)c1ccccc1,FP,1.0
[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,FN,0.6
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.8
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,TN,0.7407407407407407
OCCN1CC1,FN,0.7142857142857143
OCC(=O)O,TN,0.2857142857142857
OCc1ccc2c3c1-c1ccccc1-c3ccc2,FP,1.0
Nc1nc2c(n1C)ccc1c2cncc1,TP,0.75
OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,TN,0.4444444444444444
Oc1cc2ccccc2c2c1cccc2,TP,1.0
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,TN,0.25
CNc1nc2c(n1C)ccc1c2cccn1,TP,0.7058823529411765
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,TP,0.75
OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,TN,0.65
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,TP,0.6666666666666666
CCNC(=O)CC[C@@H](C(=O)O)N,TN,1.0
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,TP,0.6216216216216216
C[n+]1ccc(cc1)c1cc[n+](cc1)C,TN,0.5
Cc1ccc(c(c1)S(=O)(=O)O)N,FP,0.5384615384615384
ClCc1ccccc1[N+](=O)[O-],FN,0.6153846153846154
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,FP,0.5384615384615384
OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,TP,0.8333333333333334
O=NN1CC[C@@H]([C@H](C1)Br)Br,TP,0.4
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,TP,0.375
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,TP,1.0
CN(C1Cc2cccc3c2c(C1)ccc3)C,TP,0.9090909090909091
CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,TP,1.0
Cc1c(C)cccc1C,FN,0.8
[O-][N+](=O)c1ccccc1O,TN,0.7272727272727273
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.7619047619047619
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.875
CC(=O)N[C@H](C(=O)O)CSCCCl,TP,1.0
ClC1=C(Cl)C(=O)OC1,TP,0.4166666666666667
O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,TN,0.34615384615384615
OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,FN,0.6666666666666666
CC(=O)Nc1ccc(cc1)O,TN,0.8181818181818182
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
Clc1cccc(c1NC1=NCCN1)Cl,TN,0.2857142857142857
C/C(=N\O)/CC,NA,1.0
COCCl,NA,0.0
ClCCN(P1(=O)OCCCN1CCCl)CCCl,TP,1.0
Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,FP,0.5
C=CC1CC2CC1C=C2,TN,1.0
BrCC(COP(=O)(OCC(CBr)Br)O)Br,TP,1.0
C=C=O,NA,0.0
CCCCOC(=O)c1ccccc1N,TN,0.6666666666666666
C1OCCO1,TN,0.4
Oc1ccc(cc1)Cc1ccccc1O,TN,0.6153846153846154
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,TP,0.375
COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,NA,1.0
CCCCN(CC)CC,TN,0.7142857142857143
ClCCCN(C)C,FN,0.375
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,FN,0.55
[O-][N+](=O)c1cccc2c1snc2,TP,0.5714285714285714
Cc1cccc(c1N)C,FP,0.6666666666666666
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,NA,0.9285714285714286
c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,TP,1.0
OC(=O)c1ccc(c(c1)N)C,TP,0.5714285714285714
CC(=O)Nc1ccc(cc1)C(=O)O,TN,0.5454545454545454
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,TP,0.6818181818181818
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,TN,0.30434782608695654
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,FP,0.47058823529411764
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,TP,0.9444444444444444
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,TP,0.9166666666666666
O=NN(CCCC(c1cccnc1)O)C,TP,0.47368421052631576
Oc1ccccc1c1ccccc1O,FP,1.0
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,TN,0.23529411764705882
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
O=NN1CCC=CC1,TP,0.2727272727272727
O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,TN,0.3225806451612903
OCc1ccc(cc1)Br,TN,0.5
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,TN,0.48148148148148145
ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,FN,0.7142857142857143
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,TN,0.9444444444444444
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,TP,0.6956521739130435
BrCc1ccccc1[N+](=O)[O-],TN,0.6153846153846154
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,FP,0.8181818181818182
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,TP,0.6666666666666666
NS(=O)(=O)c1ncn[nH]1,TN,0.38461538461538464
O=NN(CC(=O)C)C,TP,0.46153846153846156
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,TP,0.7692307692307693
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,TN,1.0
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],TP,1.0
OC(=O)O.[Ca+2],TN,0.6666666666666666
Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,TP,0.6470588235294118
O[C@H](C(=O)c1ccccc1)c1ccccc1,TN,0.5
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN,1.0
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,TN,0.7727272727272727
COC(=O)c1csc(c1S(=O)(=O)N)C,TN,0.3333333333333333
C=C1CCC2CC1C2(C)C,TN,0.35714285714285715
CCCON=O,TP,0.625
Clc1ccc(c(c1)Cl)N,FN,0.6666666666666666
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,TN,0.7692307692307693
Oc1ccnc2c1cccc2,FP,0.75
CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,0.6470588235294118
Cc1ccc(cc1)[N+](=O)[O-],FP,0.8
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,TN,0.5454545454545454
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP,0.6875
OC1=CC(=O)C1=O.[Na+],TN,0.8
N#Cc1ccccc1C#N,TN,0.6666666666666666
O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,NA,0.36363636363636365
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.6666666666666666
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,TP,0.8333333333333334
ONc1nc(N)nc2c1nc[nH]2,TP,0.6153846153846154
O=C1c2ccccc2Cc2c1cccc2,TP,0.6
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)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,TP,1.0
C=CC(=O)OCCCCCC(C)C,TN,0.7272727272727273
CC(CN(CC(C)C)N)C,FN,0.2857142857142857
Nc1ccc(cc1)CCc1ccc(cc1)N,TP,0.8571428571428571
O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,FN,0.36363636363636365
Clc1cnc2c(c1)cccc2,FP,0.5
O=C1NC(=O)C(=C(Cl)Cl)C1,TP,0.46153846153846156
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,TN,0.5882352941176471
OC(C(F)(F)F)C(F)(F)F,NA,0.0
OCCN(C(C)(C)C)CCO,TN,0.375
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,0.5483870967741935
CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,TN,0.5
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,FP,0.625
Cl[Cu]Cl,NA,0.0
OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN,0.88
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,TN,0.3870967741935484
Nc1cc(N)c(cc1N=Nc1cccnc1)C,TP,0.5882352941176471
OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,FP,0.7222222222222222
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.7058823529411765
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,TN,0.375
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,FN,1.0
OC/C=C(\CCC=C(C)C)/C,TN,1.0
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,FN,0.4444444444444444
CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,TN,0.38461538461538464
Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
OC(=O)c1cc(Cl)cc(c1)Cl,TN,0.6
CCCCCN(CCCCC)CCCCC,TN,0.8333333333333334
NNCCO,FN,0.2857142857142857
Cc1ccc(cc1)Cl,TN,0.5
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,TP,1.0
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,TP,0.7142857142857143
Nc1ccc2c(c1)scn2,TP,0.5833333333333334
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,FN,0.8461538461538461
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,0.9
OC(=O)[C@@H](CCl)Cl,TN,1.0
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,1.0
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,FN,0.7777777777777778
c1ccc2c(c1)[nH]cc2,FP,0.875
CCOC(=O)N,TP,0.4444444444444444
CC(=O)N,FP,0.2857142857142857
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,0.7777777777777778
ClCC(=O)c1ccccc1,TN,0.46153846153846156
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,TN,0.5
FC(Cl)(Cl)Cl,NA,0.0
Sc1ncnc2c1[nH]cn2.O,TP,0.8888888888888888
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN,1.0
CNC(=O)ONC(=O)NC,FN,0.5
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,TN,0.7142857142857143
N#CC(N=NC(C#N)(C)C)(C)C,NA,1.0
Clc1cccc(c1O)Cl,TN,0.625
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP,0.7619047619047619
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP,0.5454545454545454
Fc1cccc2c1ccc1c2nccc1,TP,0.8461538461538461
Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.42857142857142855
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP,0.8636363636363636
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,TN,0.2727272727272727
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,TN,0.45454545454545453
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,TN,0.391304347826087
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,TP,0.7
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,0.9629629629629629
Oc1cc(Cl)c(c(c1)Cl)Cl,TN,0.625
[O-][N+](=O)c1nc2c([nH]1)cccc2,TP,0.5833333333333334
OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.6666666666666666
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,FP,0.25
[O-][N+](=O)c1ccc(o1)C(=O)OC,TP,0.47058823529411764
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,FP,0.28
ONc1ccc(cc1)C,TP,0.7777777777777778
O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,TP,0.4666666666666667
CCCSSCC=C,NA,0.0
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,TN,1.0
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,TN,0.7083333333333334
OCCN(CCO)CCO,TN,0.6666666666666666
COc1cccc2c1C(=O)c1c(C2=O)cccc1,TP,0.7142857142857143
CCOc1snc(n1)C(Cl)(Cl)Cl,NA,0.3333333333333333
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,0.7708333333333334
NC(=O)CBr,TN,0.3
CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.8333333333333334
CC(=O)OC(=O)C,TN,0.42857142857142855
[O-][N+](=O)c1nccn1C,TP,0.4375
Clc1ccccc1,TN,0.8
ON(c1ccc(cc1)Br)C(=O)C,TN,0.6363636363636364
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,TP,0.9642857142857143
c1ccc2c(c1)nccn2,TP,0.5714285714285714
Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,TP,0.5714285714285714
CN1CCN=N1,NA,0.0
C[n+]1c2ccccc2cc2c1cccc2N.Cl,TP,0.9230769230769231
FC(COc1nc(N)nc(n1)N)(F)F,TN,0.75
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],TP,0.8888888888888888
Cc1c2ccccc2c(c2c1cccc2)C,TP,0.7142857142857143
COP(=O)(N1CCOCC1)OC,NA,0.0
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,TP,0.8695652173913043
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,FP,0.2777777777777778
CC(C(C)C)C,TN,0.5
NC(=O)N,FP,0.4
COc1nsc2c1cc(N)cc2,TP,0.7142857142857143
C[n+]1ccc(cc1)c1ccccc1,FP,0.45454545454545453
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,NA,0.0
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],NA,0.9473684210526315
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],TP,0.8571428571428571
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,TN,0.5454545454545454
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,FP,0.5833333333333334
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,TP,0.5217391304347826
O=C1c2ccccc2C(=O)C1(O)O,TN,0.3076923076923077
COc1ccc(cc1)OC,TN,0.6666666666666666
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,FP,0.65625
BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,TP,0.8888888888888888
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
O=C(c1ccccc1N)OC/C=C/c1ccccc1,TN,0.6666666666666666
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,TN,0.64
CNc1ccc(cc1)O,TP,0.7
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,TP,0.4666666666666667
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,TP,0.4782608695652174
CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN,0.5714285714285714
[O-][N+](=O)CCO,FN,0.375
CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,FP,0.3870967741935484
Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,FP,1.0
N#Cc1cccc2c1cccc2[N+](=O)[O-],TP,0.5714285714285714
CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,TP,0.75
CC(C1CCC2(CC1)OC2)(C)C,TN,1.0
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,TP,0.625
CCCCOC(=O)C,TN,0.6666666666666666
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP,1.0
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,FN,0.7777777777777778
Clc1ccc2c(c1)nsc2N,FN,0.6923076923076923
C1CCc2c(C1)cccc2,TN,0.5
Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,TN,0.42857142857142855
O=C1C[C@H]2C([C@]1(C)CC2)(C)C,TN,0.42857142857142855
CCCCCCCC/C=C\CCCCCCCCN,FN,0.6666666666666666
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,FP,0.45161290322580644
Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,TP,0.5
CCC([N+](=O)[O-])CC,TN,0.625
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,TN,0.6666666666666666
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,FP,0.5238095238095238
N#Cc1ccc(cc1)C(=O)O,TN,0.5
Oc1ccc2c(n1)ccc1c2nc(n1C)N,TP,0.6111111111111112
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,TP,0.7
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,TN,0.5625
OC(=O)CC(=O)O,NA,0.2222222222222222
CN(c1ccc(cc1)/N=N/c1cccnc1)C,TN,0.6666666666666666
Nc1ccc(c(c1)[N+](=O)[O-])C,TP,0.75
O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,TP,0.5454545454545454
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],TP,0.8333333333333334
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,FN,1.0
N[C@H](C(=O)O)CS/C=C/Cl,FP,1.0
Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,NA,0.375
Clc1c(Cl)ccc(c1Cl)Cl,TN,0.8
CC(=O)N1CNC(=O)N(C1=O)C(=O)C,NA,0.0
NC(=O)Cc1cccc2c1cccc2,FP,0.46153846153846156
CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,NA,0.4444444444444444
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,FN,0.6666666666666666
c1ccc2c(c1)occ2,FP,0.5
c1ccc(cc1)CN1CCN=N1,TP,0.3333333333333333
CCOC(=O)N(CCOC(=O)C)N=O,TP,0.5625
C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,NA,1.0
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,TN,1.0
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,TP,0.7083333333333334
S1CCSCC1,NA,1.0
O=C(C(F)(F)F)C(F)(F)F,NA,0.0
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,TN,0.68
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,TN,0.5882352941176471
CC(=O)C(=C)C,FP,0.2857142857142857
CN(CC[C@@H](N(C)C)C)C,TN,0.3
BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,TN,0.45454545454545453
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,TP,1.0
Fc1c(F)c(F)c(c(c1F)Cl)F,TN,0.8333333333333334
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,0.9615384615384616
OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP,0.75
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.9090909090909091
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,TP,0.8333333333333334
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,TP,0.9090909090909091
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,TN,0.4230769230769231
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.68
CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,TP,0.8333333333333334
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,TN,0.23076923076923078
O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,TN,0.5
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,TN,0.6
CCP(=O)(OCC)OCC,NA,0.21052631578947367
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,TN,0.8076923076923077
ClC(C(Cl)(Cl)Cl)(Cl)Cl,NA,0.0
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,TN,0.46153846153846156
CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,TN,0.95
Fc1cccc2c1ccc1c2cccn1,TP,0.7857142857142857
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,TN,0.6923076923076923
OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,FP,0.625
CC(=O)N(c1snc2c1cccc2)C,TN,0.6875
OC1CCCCC1,TN,0.3333333333333333
CCCCCCCCCCCCCCCCCC(=O)N,TN,1.0
NCCNc1cccc2c1cccc2,TP,0.4166666666666667
CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,FP,0.4583333333333333
[N-]=[N+]=CC(=O)NCC(=O)N,TP,0.6153846153846154
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.875
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,TN,0.42105263157894735
N#Cc1c(Cl)cccc1Cl,TN,0.4
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,TN,0.9411764705882353
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,FP,0.7647058823529411
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,TN,0.5833333333333334
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN,0.75
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,TP,1.0
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],TN,0.5652173913043478
CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,TN,0.3125
CCC/N=N/O.[K+],TP,0.4444444444444444
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,TP,1.0
OC(=O)C(Oc1cccc2c1cccc2)C,FP,0.47058823529411764
OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,NA,0.21739130434782608
OC(=O)c1sccc1S(=O)(=O)N,TN,0.4666666666666667
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
CC(c1ccccc1)CCN=N#N,TP,0.5833333333333334
CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],FP,0.3684210526315789
C/C(=C\C=O)/Cl,TP,0.2857142857142857
O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,FN,0.29411764705882354
CC(=C)C(=O)OC[C@@H](CBr)Br,FN,0.5
C/N=N/O,TP,1.0
Nc1ccc(cc1)c1ccccc1C,TP,0.7
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],TP,0.75
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,TP,0.5882352941176471
ClCC(CCl)Br,TP,0.42857142857142855
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,TN,0.6428571428571429
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,FP,0.8235294117647058
O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,TP,0.48
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,FN,0.25
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,TN,0.47058823529411764
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,FP,0.4166666666666667
CCC(C1NC(=O)C(=C1O)C(=O)C)C,NA,0.21428571428571427
NC(=O)NCC(=O)O,FP,0.4
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,TP,1.0
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN,0.7894736842105263
Cc1cc(ccc1N)/N=N/c1ccccc1C,TP,1.0
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,TP,0.5238095238095238
ClCCNCCCNc1c2ccccc2nc2c1cccc2,TP,0.8823529411764706
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,TN,0.875
ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,FN,0.46153846153846156
CC(=O)Nc1cccc2c1cccn2,FP,0.8
ClCCCCN(COC(=O)C)N=O,TP,0.7857142857142857
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,TN,0.9375
CCCC=O,TN,0.5714285714285714
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,TP,0.7894736842105263
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,TP,0.3684210526315789
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,TN,0.7391304347826086
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,TP,0.5555555555555556
Cc1ccc(cc1)Cc1ccccc1,TN,0.6666666666666666
CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,TN,0.5
COC(=O)C1=CCCN(C1)N=O,TP,0.2777777777777778
FC(=C)F,NA,0.0
c1ncc[nH]1,TN,0.2857142857142857
Cc1cccc(c1)[N+](=O)[O-],FP,0.7272727272727273
Cc1ccc(c2c1n(C)c1c2cccc1)C,TP,0.6666666666666666
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.7142857142857143
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,TP,0.8333333333333334
CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,TN,0.42105263157894735
O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,TP,0.5714285714285714
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,TP,0.7272727272727273
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,TN,0.95
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],TP,0.625
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,TP,0.8695652173913043
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,TN,0.5
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,FP,0.5666666666666667
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,TN,0.7083333333333334
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,TN,0.45454545454545453
Oc1cccc2c1cccc2,FP,1.0
Nc1ccc2c(c1)[nH]c1c2cccc1,TP,0.8181818181818182
NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,FN,0.2222222222222222
C=CCOC[C@H]1CO1,TP,0.3333333333333333
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,TP,0.9090909090909091
CCCCCCCCCCCC[C@H]1CO1,TN,1.0
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,TN,0.25
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,TP,1.0
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,TP,0.8888888888888888
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,FP,0.6
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],TN,0.8333333333333334
O(C[C@@H]1OC1)CCOC[C@@H]1OC1,TP,1.0
N#N=NCc1ccccc1,TP,0.4
Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,TP,0.8
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,TP,1.0
COc1ccccc1C[C@H]1CO1,TP,1.0
COc1c2ccccc2nc2c1cco2,TP,0.7058823529411765
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,NA,0.25
O=Nc1cccc(c1)C,FP,0.5454545454545454
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,TP,0.7333333333333333
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,TP,0.9166666666666666
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN,0.9583333333333334
OC=O,NA,0.0
OC(COc1cccc2c1cccc2)CNC(=O)C,FP,0.45
CCOC(=O)OC(=O)OCC,TN,0.5714285714285714
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,TP,0.75
CCCC(=O)Nc1snc2c1cc(Cl)cc2,TN,0.7777777777777778
CCOc1nc(N)nc(n1)N,TN,0.7272727272727273
CCN1CCN=N1,NA,0.0
COc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.8333333333333334
OC(=O)c1ccccc1O.[Na+],TN,0.6363636363636364
O1OC2c3c(C1c1c2cccc1)cccc3,FP,0.3333333333333333
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,TN,0.6923076923076923
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,TP,1.0
CCCCCCCCCCCCCCCCCC(=O)O,TN,1.0
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN,1.0
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,TP,1.0
C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,TN,0.3
CNC[C@@H](c1ccc(c(c1)O)O)O,TN,1.0
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,TP,0.7692307692307693
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],TP,1.0
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,1.0
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,TN,1.0
OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,TN,0.28
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,FP,0.7272727272727273
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,TN,0.25
NC(=O)OC1CO1,TP,1.0
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,TP,1.0
CCC/C=N\O,TP,0.25
OC(=O)C/C(=C\C(=O)O)/C(=O)O,TN,1.0
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,FN,0.7272727272727273
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,TP,0.5789473684210527
BrCC#N,NA,0.0
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,NA,1.0
O=NN1CCNC1=O,TP,0.5454545454545454
NCCC#N,TN,0.42857142857142855
[O-][N+](=O)NC(=N)NC,FP,0.38461538461538464
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,TN,0.6111111111111112
[O-][N+](=O)c1ccc(c(c1)N)N,TP,0.8888888888888888
OC1C=CC2C(C1O)O2,TP,1.0
c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,TP,0.7333333333333333
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,TN,1.0
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,TN,0.42105263157894735
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP,0.875
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,TN,1.0
ClC(=O)c1c(Cl)cccc1Cl,FN,0.7
ONc1cc2c([nH]1)cccc2,TP,0.4166666666666667
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,TN,1.0
COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,TP,0.9642857142857143
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,TN,0.9333333333333333
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP,1.0
COC(=O)c1ccccc1S(=O)(=O)N,TN,0.4666666666666667
O1C[C@@H]1Cc1ccccc1,TP,1.0
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,TN,1.0
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
ClCCC(=O)N(c1snc2c1cccc2)C,FN,0.7222222222222222
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,TP,0.7272727272727273
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,TN,1.0
NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,TP,0.4
N1CCc2c(C1)cccc2,TN,0.3
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.6956521739130435
Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,FN,0.5416666666666666
Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,TP,0.8888888888888888
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,TN,0.5161290322580645
Nc1ccc2c(c1)nc1c(c2N)cccc1,TP,0.8333333333333334
FC(=C(F)F)F,NA,0.0
COc1ccc(cc1)C(C=C)O,FP,0.5333333333333333
Oc1ccc(cc1)c1ccc(cc1)O,FP,0.8333333333333334
COCN(c1c(CC)cccc1CC)C(=O)CO,TN,0.6470588235294118
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,TP,0.8421052631578947
Cc1ccc2c(c1)nc(n2C)N,TP,0.6153846153846154
CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,TN,0.5
[O-][N+](=O)[CH-]CCC,TN,0.6666666666666666
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP,0.75
C[C@@H]1CNC[C@H](O1)C,FN,0.42857142857142855
Cc1cnccn1,TN,0.6666666666666666
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,TN,0.6
O=c1ccc2c(o1)cc1c(c2)cco1,FP,0.7142857142857143
OC(=O)Cc1ccc(cc1)Cl,TN,0.5454545454545454
Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.7272727272727273
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN,0.6
C=CC(=O)OC(C)(C)C,TN,0.4444444444444444
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,TP,0.4666666666666667
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,0.7708333333333334
O1CC1,FN,1.0
n1ccc(cc1)c1ccncc1,FN,0.5
Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,1.0
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,1.0
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,TN,0.6875
Nc1ccc(cc1C)S(=O)(=O)O,TN,0.5833333333333334
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,TP,0.75
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(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)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,0.7912087912087912
CSC(=O)c1cccc2c1snn2,TN,0.5
O=CC=C(Cl)Cl,TP,0.3333333333333333
COc1cc(N=Nc2ccccc2)ccc1N,TP,1.0
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,TP,0.8125
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,FP,0.5454545454545454
OC(=O)CS,NA,0.8
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,TN,1.0
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,TP,0.3793103448275862
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0
C=C1CC[C@H]2C[C@@H]1C2(C)C,TN,0.35714285714285715
COc1cc(N)ccc1C,TP,0.5833333333333334
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,FP,0.375
CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,NA,0.0
CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN,0.5454545454545454
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,TP,0.8367346938775511
O=CC(=C(Cl)Cl)Cl,TP,0.42857142857142855
C[C@H]([C@@H](CCl)Br)Br,TP,1.0
Nc1ccc2c(-c3ccccc3C2)c1,TP,0.8181818181818182
ClCCCBr,TP,0.3333333333333333
O1CCOCCOCCOCCOCCOCCOCC1,TN,1.0
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,TP,0.625
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP,0.6
CCS(=O)CCSP(=O)(OC)OC,TP,1.0
BrC(=C)C(=O)C,TP,0.2857142857142857
CCCCCCCCCC[C@@H]1OC1,TN,1.0
O=CC=CNCCCCC(C(=O)O)N,FN,0.3333333333333333
[O-][n+]1cccc2c1C=CC1C2O1,TN,0.5333333333333333
Oc1ccccc1c1ccccc1,TP,0.875
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,TN,0.43478260869565216
O=C/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.6428571428571429
Nc1ncnc2c1cnn2CC(CN=N#N)O,TP,0.4782608695652174
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,FN,0.5714285714285714
CC1=CC[C@H]2C[C@@H]1C2(C)C,TN,0.46153846153846156
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,NA,0.6666666666666666
Nc1ccc2c(c1)cc1c([n+]2C)cccc1,TP,0.9230769230769231
O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,TN,0.35714285714285715
CC(COC(=O)C=C)O,TN,0.5
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,TP,0.7333333333333333
OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],TP,0.6333333333333333
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP,0.6428571428571429
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.7857142857142857
CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,TN,0.4166666666666667
COc1cc(N)c(cc1N)C,FP,0.6
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,TP,0.7142857142857143
O=CN(C(=O)N(C)C)C,NA,0.21428571428571427
O=NN(Cc1cccc(c1)Br)C,TP,0.8333333333333334
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.7368421052631579
O=Cc1ccc(cc1Cl)Cl,TN,0.7
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,TP,0.8461538461538461
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,FN,0.4444444444444444
CCC(=O)Nc1ccc(c(c1)Cl)Cl,TN,0.6
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,FN,0.9545454545454546
Clc1nncc2c1nccc2,TP,0.5384615384615384
Cc1ccccc1N,TP,0.875
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,1.0
c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,TN,0.375
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP,0.75
O(Cc1ccccc1)CC1OC1,TP,1.0
Nc1ccccc1SCCSc1ccccc1N,TP,0.6
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],TN,1.0
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.85
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,0.25806451612903225
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,FP,0.625
Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,TP,0.5294117647058824
CCCCCCCCBr,FP,0.8333333333333334
ClCCOC/C(=C\Cl)/Cl,TP,0.3
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,TP,0.75
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,TN,0.8235294117647058
CC[C@H]1CO1,TP,0.5
Cc1cccc2c1nccc2,TP,0.6153846153846154
CCCCCCCCCCCCc1ccccc1,TN,0.6363636363636364
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,TN,0.9411764705882353
OCC(=O)N(c1ccc(cc1)Cl)O,TN,0.6153846153846154
CC(=C)C1CO1,TN,0.2857142857142857
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,1.0
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,TP,0.5625
CC(=O)NN,TP,0.25
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.6666666666666666
Nc1cc(nn1C)C1CC1,NA,0.0
[O-][N+](=O)/C=C/c1ccccc1,TP,0.4166666666666667
O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,TP,0.625
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP,1.0
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,TN,0.36666666666666664
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,1.0
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN,1.0
ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP,0.5
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,NA,0.26666666666666666
COc1cc(C=O)c(cc1OC)OC,TN,0.5
S=C1SSC2=NCCN12,NA,0.0
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,TN,0.48148148148148145
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,TN,1.0
OCc1nc(N)nc(c1)C1CC1,TN,0.5833333333333334
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,TP,1.0
N[C@@H]1CCC[C@H](C1)N,TN,1.0
N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],NA,0.21428571428571427
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,0.90625
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,NA,0.0
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FN,0.5789473684210527
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,TP,0.7222222222222222
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,TN,0.9473684210526315
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,TN,0.9411764705882353
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,TP,0.6129032258064516
COc1ccccc1N,TP,0.8888888888888888
Nc1ccc2c(n1)c1ccccc1cc2,TP,0.5833333333333334
CN(CCOC(c1ccccc1)c1ccccc1)C,TN,0.75
OCCOCCOCCO,FN,1.0
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.875
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,FP,0.7619047619047619
CC(=O)C,TN,0.4
CN(C[C@@H](Cl)C)C,TP,0.2857142857142857
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP,0.5909090909090909
C[n+]1c2ccccc2c(c2c1cccc2)N,TP,0.9
O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.5
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,TN,1.0
OC(=O)c1ccccc1C(=O)O,TN,0.6666666666666666
NN(C(=O)C)C(=O)C,TN,0.25
Cn1c(N)nc2c1cc1cnccc1n2,FP,0.5789473684210527
OC1C=Cc2c(C1O)ccc1c2nccc1,TP,1.0
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,NA,0.95
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.7058823529411765
Clc1nc2ccccc2nc1Cl,FP,0.375
C1CCC2C(C1)c1ccccc1C=C2,TP,0.625
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,FN,0.7142857142857143
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],TP,0.8333333333333334
COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,TN,0.46153846153846156
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,TN,0.875
O=NN1CSCC1,TP,0.4444444444444444
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,TN,0.8571428571428571
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,TP,0.6666666666666666
c1ccc2c(c1)c1sc3c(c1cc2)cccc3,TP,0.5454545454545454
NNc1scc(n1)c1ccc(cc1)N,TP,0.625
COCCOC(=O)C,TP,0.6666666666666666
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,0.782608695652174
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP,1.0
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,1.0
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,TN,0.7142857142857143
CC(OC(Cl)(C)C)(Cl)C,NA,0.0
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP,0.7407407407407407
CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,TN,0.3333333333333333
O=NN1CN2CN(C1)CN(C2)N=O,TP,0.25
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,TP,1.0
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,FN,1.0
CC(C(O)C)O,TN,1.0
CC(=O)n1cncc1,NA,0.36363636363636365
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,TN,0.8
C=O,NA,0.0
Cc1cc(C)nc(n1)N,TN,0.6666666666666666
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,TP,0.8
CCCCC(CCCC)(CCC)S,TN,0.5
CC([N+](=O)[O-])(Cl)Cl,TP,0.25
Nc1ccc(cc1)N=Nc1cccc(c1N)N,TP,0.7
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN,0.7307692307692307
CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,TN,0.5294117647058824
NCCCCC(C(=O)O)N,FN,0.5384615384615384
CC(=O)Nc1ccc(c(c1)N)C,TP,0.6153846153846154
CN(N=O)C[C@@H](CO)O,TP,0.5833333333333334
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,NA,0.0
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,TN,0.3333333333333333
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,TP,1.0
C/C=C\c1ccc(c(c1)OC)O,TN,1.0
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,FP,0.75
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,FN,1.0
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,TP,0.5294117647058824
Nc1cc2nc3ccccc3nc2cc1N,TP,0.6666666666666666
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP,1.0
COc1cc(ccc1OC)CC1CO1,TP,1.0
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,FP,0.7777777777777778
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP,1.0
CCc1ccc(cc1)C,TN,0.5714285714285714
[O-][N+](=O)c1cnc(s1)N,TP,0.2777777777777778
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,TN,0.8
O1CCN(CC1)SSN1CCOCC1,TN,0.2857142857142857
ClCC(=O)OC(C)C,TN,0.4444444444444444
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,FP,0.6470588235294118
[N-]=[N+]=NC[C@@H](CO)O,TP,0.5555555555555556
CCSCCSP(=S)(OC)OC,TN,0.42857142857142855
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,FP,0.8636363636363636
Clc1cc(Cl)nc(n1)N,TN,0.3333333333333333
Fc1cc(F)c2c(c1)nccc2,TP,0.6153846153846154
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,FP,0.6428571428571429
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],TP,0.8461538461538461
CCCCCCCCC,TN,1.0
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,FP,0.55
O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,TP,0.7222222222222222
NC1=N[C@@H](CS1)C(=O)O,NA,0.0
Oc1ccccc1,TN,0.8
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,TN,0.7083333333333334
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,TP,0.7647058823529411
C1O[C@H]1C=O,TP,0.25
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,TP,0.6923076923076923
OCP(CO)(CO)CO,NA,0.5
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,TN,0.3125
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,0.5555555555555556
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.65
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,TN,0.6
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN,0.7037037037037037
N#N=NC(c1ccccc1)c1ccccc1,TP,0.3333333333333333
CCc1cnccn1,TN,0.5
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,TN,0.6470588235294118
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,TP,0.5555555555555556
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,TN,0.6153846153846154
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,FP,0.9090909090909091
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,TP,1.0
[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],TP,0.9166666666666666
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,TN,0.8571428571428571
OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,NA,0.3
BrCC(=O)c1ccc(cc1)Br,TN,0.6
CCCCCCN(C(=O)N)N=O,TP,0.9090909090909091
CCOCC,TN,0.75
CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,TN,0.38461538461538464
CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.875
Fc1cccc2c1cccn2,TP,0.7142857142857143
O=C/C=C/c1ccc(cc1)N(C)C,TN,0.5454545454545454
ClCC(=O)Nc1snc2c1ccc(c2)Cl,TP,0.7647058823529411
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,TP,0.7857142857142857
CCOC(=O)CC(=O)C,TN,0.5833333333333334
N1C2C1c1cscc1-c1c2csc1,TP,1.0
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,TN,0.6086956521739131
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,TP,1.0
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP,0.7058823529411765
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,TN,0.7272727272727273
O=Cc1ccc(cc1)[N+](=O)[O-],TP,0.8181818181818182
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.7058823529411765
C=CC(=C)Cl,NA,0.25
CCCCN(COC(=O)C)N=O,TP,0.6
CCC(=O)N(c1ccc2c(c1)cccc2)O,TP,0.9166666666666666
N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,TP,0.36363636363636365
OC(=O)O.N.N,TN,1.0
Oc1cc(Cl)cc(c1)Cl,TN,0.5555555555555556
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,TP,1.0
Oc1nsc2c1cccc2,FP,0.4666666666666667
C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,TP,0.375
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,NA,0.0
[O-][N+](=O)/C=C/c1ccco1,TN,0.4375
ClCC(=O)CCl,FN,0.5
[O-][N+](=O)c1ccc(c(c1)Cl)N,TP,0.7272727272727273
Cc1cc2cc3ccccc3cc2c2c1cccc2,TP,1.0
Clc1ccc(c(c1)O)Cl,TN,0.7142857142857143
Clc1ccc(cc1)[S@](=O)C,TN,1.0
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,TP,1.0
Nc1ccccc1,FP,0.8
O[C@@H]1OC(=O)C=C1CCl,TP,1.0
C[C@H]1CO1,TP,0.5
ONc1cc(ccc1C)[N+](=O)[O-],FP,0.6
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,TN,0.6153846153846154
Fc1cccnc1,FP,0.42857142857142855
Nc1ccc2c(n1)n1ccccc1n2,TP,0.6111111111111112
OC(=O)c1ccccc1C,TN,0.5454545454545454
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,TN,0.65
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,TP,0.8888888888888888
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,TN,0.7916666666666666
OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,TP,0.7894736842105263
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,TP,0.6666666666666666
Oc1ncc(cc1N)c1ccncc1,FP,0.5
CCN(c1ccc(cc1)N=O)CC,FN,0.6153846153846154
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,NA,0.0
Oc1[nH]nc2c1cccc2,FP,0.38461538461538464
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,TP,0.6470588235294118
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,1.0
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,TP,0.7666666666666667
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.7058823529411765
CCCCCC(=O)O,TN,1.0
O[C@@H](c1ccccc1)C#N,TN,0.6363636363636364
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN,0.6363636363636364
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,TP,0.875
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,TP,0.9
ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,TP,0.6
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.8125
Nc1c2ccccc2cc2c1cccc2,TP,0.6666666666666666
O=NN(CC(=O)C)CC(=O)C,TP,0.5
[O-][N+](=O)c1cccc(c1)C(F)(F)F,TN,0.6153846153846154
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,TN,0.625
Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,TP,0.7272727272727273
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,TN,0.7241379310344828
COc1c2ccc(=O)oc2c(c2c1cco2)OC,FP,0.75
FC(C(F)(F)F)(Cl)F,NA,0.3333333333333333
OC(=O)c1ccccc1O,TN,0.7
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,NA,0.3448275862068966
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,NA,0.3333333333333333
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,TN,0.45454545454545453
N[C@@H]1C[C@H]1c1ccccc1,TN,0.3333333333333333
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP,1.0
CCCCC=C,TN,0.8571428571428571
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,TN,0.7368421052631579
CCCCN(/C(=N/O)/C=O)N=O,TP,0.5714285714285714
Nc1ccc(c(c1)[N+](=O)[O-])N,TP,1.0
Fc1ccnc2c1cccc2,TP,0.5333333333333333
FC(=C(F)F)Cl,NA,0.0
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,TN,0.6190476190476191
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP,0.75
O=C1c2ccccc2-c2c1cccc2,FP,0.7777777777777778
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,TN,0.75
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,TP,0.6363636363636364
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,TP,0.7058823529411765
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,1.0
C[C@H](CN1C[C@@H](OC1=O)C)O,NA,1.0
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,TP,0.875
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP,0.7307692307692307
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP,1.0
NNS(=O)(=O)c1ccc(cc1)C,FN,0.46153846153846156
ONc1nc(N)nc2c1[nH]cn2,TP,0.6153846153846154
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,TP,0.9411764705882353
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,TP,0.5
O=Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.5454545454545454
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,TP,1.0
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,TN,0.7058823529411765
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,TN,0.6086956521739131
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,TP,0.375
CCN(CC)N,TN,0.25
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,TN,1.0
COC(=O)c1ccccc1CS(=O)(=O)N,TN,0.42857142857142855
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
O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,TP,1.0
Cc1ccc(cc1)CC[C@@H]1OC1,TP,0.7
O=C(Nc1ccc(cc1)O)CC(=O)C,TN,0.6923076923076923
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,TN,0.6363636363636364
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,TN,0.5833333333333334
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP,1.0
C[N+](Cc1ccccc1)(C)C,TN,0.8571428571428571
CNC(=O)N(c1ccccc1)c1ccccc1,TN,0.5
Nc1cccc2c1cc1ccccc1c2,TP,0.875
ONC(=O)Cc1cn(cn1)N=O,NA,0.21428571428571427
c1ccc2-c3ncsc3CCc2n1,NA,0.5882352941176471
ClC#N,NA,0.0
COC=C,NA,0.25
ClC1=CC(=O)C(C1=O)(Cl)Cl,NA,0.5555555555555556
CNC(=O)Oc1cc(C)c(c(c1)C)SC,TN,0.42857142857142855
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP,1.0
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,TN,0.46153846153846156
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,TP,0.6428571428571429
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.6470588235294118
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,TP,0.5909090909090909
O=CC1=CCC(CC1)C(=C)C,TN,1.0
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,TN,0.42857142857142855
CN(c1[nH]cnc2-c1ncn2)C,TP,0.5454545454545454
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,TN,0.21621621621621623
Brc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.7
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,TP,0.8
OC(=O)C(F)(F)F,NA,0.0
OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP,0.8695652173913043
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,TP,0.7777777777777778
CCNS(=O)(=O)c1ccc(cc1)C,TN,0.6153846153846154
c1ccc2c(c1)cc(cc2)OCC1CO1,TP,1.0
O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,TN,1.0
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,1.0
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,TN,0.3
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,TP,1.0
Cc1ccc(cc1)C[C@@H]1OC1,TP,1.0
C[n+]1c2ccccc2cc2c1cccc2.Cl,TP,0.8888888888888888
Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,FN,0.21428571428571427
Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,TP,0.4444444444444444
C/N=N/O.[K+],TP,0.8
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,TN,0.8181818181818182
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,TP,0.6111111111111112
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,TP,1.0
Clc1ccc(c(c1)Cl)C(=O)Cl,TP,0.7272727272727273
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,FN,1.0
NCCS,NA,0.25
C=CCC[C@H]1CO1,FN,0.6
CC(=O)Nc1snc2c1cc(Cl)cc2,FN,0.7058823529411765
CCCCN(CC(OCc1ccccc1)CO)N=O,TP,0.45
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,TP,1.0
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,TP,0.9090909090909091
ClCN1C(=O)c2c(C1=O)cccc2,FN,0.5
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,TN,1.0
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,TP,0.5625
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],TP,0.6842105263157895
CCCCCCCCCc1ccc(cc1)O,TN,0.6923076923076923
CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,TN,0.5238095238095238
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,TP,0.5555555555555556
NCCCCCCCCCCC(=O)O,TN,0.625
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP,0.9
ClC(C(Cl)Cl)Cl,NA,0.25
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,TP,0.7272727272727273
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,TP,0.2857142857142857
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP,1.0
OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,TN,0.6875
O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,TP,0.8
Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,TN,0.4375
O=C/C(=C(/C(=O)O)\Cl)/C,TP,0.5454545454545454
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,TP,0.7777777777777778
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,0.3684210526315789
COc1nsc2c1cc(OCC1CO1)cc2,TP,1.0
C#CCOCC[n+]1ccccc1/C=N/O,TN,0.3333333333333333
C=CC#N,FN,0.4
CCCC[C@H](CO)CC,TN,0.5714285714285714
OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,TN,0.5
NCCCl,TP,0.3333333333333333
Cc1cccs1,NA,0.2857142857142857
OCc1ccc(cc1)O,TN,0.5
CCCCCN(CCCCO)N=O,TP,0.9090909090909091
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,TN,0.5714285714285714
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,TN,1.0
CN(c1ccc(nn1)NN)C[C@H](O)C,NA,0.5294117647058824
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,TN,0.9583333333333334
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,TN,0.875
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,TP,0.6428571428571429
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN,0.5454545454545454
COC(C(Cl)Cl)(F)F,NA,0.0
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,TN,0.5384615384615384
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN,1.0
CC(=O)OCc1ccco1,TP,0.4166666666666667
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.7857142857142857
CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN,0.5882352941176471
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,TP,1.0
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,TN,0.4666666666666667
ClC(C(=O)C)Cl,FN,0.5
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,TN,1.0
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP,0.7368421052631579
COC(=O)c1ccc(cc1)C=O,TN,0.6
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP,0.6
Oc1ncc(c(n1)O)F,TN,0.4166666666666667
C1=C[C@@H]2[C@H](C=C1)O2,TP,0.3333333333333333
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,FP,1.0
O=Cc1ccc(cc1)O,TN,0.5
Nc1ncnc2c1ncn2Cc1ccccc1,TP,0.6470588235294118
S=c1scc(s1)c1ccccc1,NA,0.0
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,TP,1.0
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,TP,0.75
C=CC(=O)OCCCCCCOC(=O)C=C,TN,1.0
CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,TP,0.7058823529411765
ONc1ccc(cc1)Sc1ccccc1,TP,0.625
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,FP,0.6
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,0.4444444444444444
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP,1.0
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,TN,1.0
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP,0.8695652173913043
Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP,1.0
Clc1cc(N)c(c(c1)C(=O)O)Cl,FN,0.5
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,TP,0.7083333333333334
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,0.8888888888888888
CN(CCN(c1ccccn1)Cc1cccs1)C,TN,0.6190476190476191
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,TN,0.5862068965517241
c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,FP,0.6363636363636364
C=COC(=O)C=C,TN,0.3
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,TP,0.5714285714285714
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,FP,0.5789473684210527
CN(P(=O)(N(C)C)N(C)C)C,NA,0.42857142857142855
N#N=NCC(Cn1cnc2c1ncnc2N)O,TP,0.7
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,TP,1.0
CNC=O,NA,0.0
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,TN,1.0
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
C[C@H](CCC(=O)c1cocc1)O,NA,0.0
OCc1ccc(cc1)OC,FP,0.5
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,0.8269230769230769
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,TN,0.38461538461538464
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
CN1CCN(CC1)C,TN,0.6
Nc1ccc(c(c1)C)c1ccc(cc1C)N,TP,0.6666666666666666
OC(=O)c1ccc(cc1)C(=O)O,TN,0.8
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,TN,0.6190476190476191
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.8888888888888888
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,0.8181818181818182
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,0.9523809523809523
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP,1.0
ClC(C(Cl)(Cl)Cl)Cl,NA,0.0
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,TP,0.8947368421052632
CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,NA,0.5
BrC1=C(Br)C(=O)OC1,TP,0.3076923076923077
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9285714285714286
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,1.0
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN,1.0
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,FP,0.5454545454545454
OC(=O)c1cccc2c1nccc2,TN,0.6
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,FP,0.3076923076923077
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,TN,1.0
OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,TN,0.42
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,TP,0.625
CS(=O)(=O)C,NA,0.0
C[C@H](C(=O)NCc1ccccc1)Br,TP,1.0
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,TN,0.4666666666666667
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,TP,0.5333333333333333
N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,TN,0.4230769230769231
COc1ccc(cc1)N.Cl,TP,0.875
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,TP,0.9166666666666666
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FN,0.75
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP,1.0
Nc1nc2c(n1C)c(C)cc1c2nccn1,TP,0.7857142857142857
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],FP,0.6666666666666666
CC(=C)C#N,TN,0.375
ClCc1c2ccccc2cc2c1cccc2,TP,0.8888888888888888
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,FP,0.8
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,0.8571428571428571
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP,0.9333333333333333
COc1ccc(cc1)CC[C@@H]1OC1,TP,1.0
ONc1cnc2c(c1C)nc1n2cccc1C,TP,0.55
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,TP,1.0
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.6153846153846154
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,TP,0.6111111111111112
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,TP,1.0
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,FN,0.48
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,0.8888888888888888
CC(OC(=O)C(=C)C)C,TN,0.5
Cc1ncc(nc1)C,TN,0.6666666666666666
C/C=C\C=C/C(=O)O,TN,0.875
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP,0.8181818181818182
n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP,0.9
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],TN,0.6086956521739131
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,FN,0.5294117647058824
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,FP,1.0
CCc1ccc(nc1)C,TN,0.5833333333333334
Nc1ccc(c(c1)N)C,TP,0.6666666666666666
C1CCCO1,TN,0.6
Brc1cc(Br)c(c(c1)Br)O,TN,0.4444444444444444
O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,TN,1.0
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,TN,0.8181818181818182
ClC(c1ccccc1)C(=O)Cl,TP,1.0
Fc1cccc2c1c1cccnc1cc2,TP,0.7857142857142857
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,TP,0.6666666666666666
BrCCCCCCCC(=O)O,FN,0.625
C/C=C/C=O,TP,1.0
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,FP,0.2857142857142857
CCCCOC(=O)COc1ccc(cc1Cl)Cl,TN,0.75
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,FP,0.2857142857142857
CCNc1nc(NC(C)C)nc(n1)O,TN,0.5714285714285714
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.6875
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TN,1.0
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
CC(OOC(C)(C)C)(C)C,TN,0.6
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN,1.0
c1ccc(cc1)c1ccccc1,FP,1.0
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP,0.5909090909090909
CC(Cc1ccccc1)N,TN,0.5
O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,FP,0.5263157894736842
c1cnc2c(c1)c1CCC3C(c1cc2)O3,FP,0.7647058823529411
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,FP,0.5217391304347826
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,TN,0.6666666666666666
OC(=O)CCCC[C@H]1SSCC1,TN,0.45454545454545453
OCc1c(CO)cnc(c1O)C.Cl,NA,0.9090909090909091
OC[C@@H](CCl)Cl,TP,0.42857142857142855
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,TN,1.0
CNC(=O)O/N=C/C(SC)(C)C,TN,1.0
ClCCNc1ccc(cc1)CCCC(=O)O,TP,0.625
CN(/N=N/c1[nH]cnc1C(=O)N)C,NA,0.0
Fc1ccc2c(c1)cccn2,TP,0.75
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,1.0
O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.6666666666666666
CCSCSP(=S)(OCC)OCC,TN,0.5454545454545454
COCCOCCOCCOC,FN,1.0
c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,TP,0.9
Cc1cc2ccccc2c(c1)[N+](=O)[O-],TP,0.7857142857142857
COc1c2ccccc2[n+](c2c1cco2)[O-],FP,0.6111111111111112
Nc1ccc(cc1)Nc1ccccc1,TN,0.6666666666666666
CCC(c1ccc(cc1)O)(C)C,TN,0.5833333333333334
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN,1.0
CCCCOC(=O)C=C,TN,0.9
CCOCCOC(=O)C,TP,0.7777777777777778
[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,TP,0.7058823529411765
[O-][N+](=O)c1scc(c1)C(=O)N,TP,0.5625
Nc1ccc(cc1)Oc1ccccc1,TP,0.875
Nc1cccc2c1snc2,TP,0.5714285714285714
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,FN,1.0
n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP,0.9
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,TP,0.3
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,0.9310344827586207
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,TN,0.6666666666666666
ClCC(Cl)(Cl)Cl,NA,0.0
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.95
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,TP,0.6428571428571429
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,TP,0.5217391304347826
COc1ccccc1[N+](=O)[O-],TP,0.75
Nc1sc2c(-c3cccnc3CC2(C)C)n1,TP,0.6111111111111112
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP,0.75
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,FN,0.5833333333333334
COc1ccc(cc1)[N+](=O)[O-],TP,0.8181818181818182
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,TN,0.9411764705882353
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,TP,0.5789473684210527
OCCc1ccccc1,TN,0.5
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,TP,0.625
OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],TN,0.8571428571428571
CCOc1ccc(cc1)NO,TP,0.4166666666666667
Nc1cccc2c1cccn2,TP,0.75
C[C@H](CBr)O,FN,0.42857142857142855
O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,FP,0.2631578947368421
FC(C(C(Cl)(F)F)(F)F)Cl,NA,0.2222222222222222
CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,FN,0.4375
Clc1ccc(c(c1)C(=O)O)O,TN,0.5
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN,1.0
Clc1cc(Cl)c2c(c1)c(N)sn2,TP,0.5714285714285714
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],TP,0.6923076923076923
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,TN,1.0
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,FP,0.631578947368421
CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,TP,0.36363636363636365
C1CC=C2C(C1)CCc1c2cccc1,TP,0.3157894736842105
Oc1c2ccccc2nc2c1cco2,FP,0.6875
[S-]C(=S)NC.[Na+],NA,0.0
[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.5909090909090909
Clc1cccnc1,TN,0.5
OC1C=Cc2c(C1O)c1cccnc1cc2,FP,0.5909090909090909
CC(C(=O)NCc1ccc(cc1)Cl)Br,TP,1.0
COc1cccc2c1C1(C)OOC1(O2)C,TP,0.6666666666666666
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,FP,0.88
N/N=c/1\sc2c(n1C)cccc2.Cl,FN,0.9166666666666666
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,FN,0.7058823529411765
CN(/C=N/c1ccc(cc1C)Cl)C,TN,0.3125
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,TN,1.0
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,TP,1.0
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,TP,0.6
OC(C1CO1)CO,FN,1.0
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,TP,1.0
ClCC(=O)Nc1c(CC)cccc1CC,FN,0.6153846153846154
OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,TN,0.6363636363636364
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],TP,1.0
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],TP,0.631578947368421
Oc1cc(=O)[nH]c(n1)N,TN,0.25
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,TN,0.7272727272727273
CCNc1ccccc1,FP,0.6
CC(=O)c1cccn1[N+](=O)[O-],TP,0.35714285714285715
Fc1cnc2c(c1)cc(c1c2cccc1)F,TN,0.7692307692307693
Fc1ccc(c(c1)F)N,TP,0.5555555555555556
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,FN,0.3157894736842105
OC(=O)CCC(=O)O.[Na+],TN,1.0
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,TN,1.0
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN,0.7
OC(=O)CCCC(=O)O,TN,0.6
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,TP,0.8571428571428571
CCOC(=O)c1ccc(cc1)N(C=O)O,TN,0.4375
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,TN,0.8636363636363636
OCc1cccc2-c3c4c(-c12)cccc4ccc3,FP,1.0
CN(C=O)N,NA,0.0
O=Nc1cc(ccc1C)[N+](=O)[O-],TP,0.5384615384615384
CC(=O)OO,TN,0.2857142857142857
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,TP,0.4117647058823529
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,TN,1.0
O=CC=C(C)C,FP,0.4
COC(=O)c1sccc1S(=O)(=O)N,TN,0.4666666666666667
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,TP,1.0
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,TN,1.0
FC(I)(F)F,NA,0.0
Oc1ccc2c(c1)oc(=O)cc2C,TN,0.625
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,FN,0.5882352941176471
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,FP,0.5555555555555556
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,TN,0.6
ClCc1ccc(cc1)Br,TN,0.5714285714285714
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,TP,1.0
CCOc1ccc(cc1N)N,TP,0.7272727272727273
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,TN,0.5625
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,TN,1.0
NC(=S)NCC=C,TN,0.2727272727272727
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,TN,1.0
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,TP,0.3333333333333333
Fc1ccccc1C(=O)c1c(C)nn(c1N)C,TP,0.36363636363636365
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,TP,0.8260869565217391
CC(=O)c1ccncc1,TN,0.4444444444444444
OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N,TN,0.7619047619047619
BrCc1ccccc1,FN,0.8333333333333334
CC(=O)Nc1cccc(c1)O,FP,0.8181818181818182
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,TN,0.75
Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,TP,0.46153846153846156
C=CCCC1CO1,FN,0.6
Clc1ccc(c(c1)N)C,FP,0.5384615384615384
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,NA,0.5
C[C@H]([C@H](O)C)O,TN,1.0
c1ccc2c(c1)[nH]cn2,FP,0.42857142857142855
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP,1.0
Oc1cc(O)c2c(n1)cccc2,TP,0.5384615384615384
CC1(OC1)c1ccccc1,TP,1.0
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,TN,0.7692307692307693
O=C(C1(C)OC1)NCc1ccccc1,TP,1.0
Cc1ccc(c(c1)C)[N+](=O)[O-],TP,0.7272727272727273
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,TN,1.0
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,TN,0.65
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,0.9166666666666666
Cc1cc(C)cc(c1)C,TN,0.6
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,TN,0.9411764705882353
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,TP,0.5714285714285714
Oc1cccc(c1)[N+](=O)[O-],TP,0.7272727272727273
C/C=C/c1ccc(cc1OC)OC,FP,0.75
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,TP,0.8
C=CCc1cc(OC)c2c(c1)OCO2,TN,0.6153846153846154
O=C1C=CC(=O)c2c1c(O)ccc2O,TP,0.7
OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,NA,0.42857142857142855
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],TP,0.9230769230769231
COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,TN,0.4583333333333333
CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,TN,0.46153846153846156
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,FP,0.8235294117647058
O/N=C(/c1ccc(c(c1)O)O)\N,TP,0.7272727272727273
O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,TP,0.631578947368421
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.6666666666666666
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,FP,0.39285714285714285
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,TN,0.4074074074074074
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,TP,0.7333333333333333
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,FP,0.5294117647058824
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,TP,0.8
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,TN,1.0
OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,TN,0.2857142857142857
COS(=O)(=O)OC,TP,0.2857142857142857
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,TP,1.0
Cl[C@@H](C(F)(F)F)Br,NA,0.0
O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,TN,1.0
CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,TP,0.3125
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,TN,0.7
OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,TP,0.75
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,TP,0.6875
[N-]=[N+]=NCc1ccccc1,TP,0.4
COc1cc(C=C)ccc1O,TN,0.6428571428571429
c1ccc(cc1)C(c1ccccc1)c1ccccc1,TN,0.5
N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,TN,0.47368421052631576
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP,1.0
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.7777777777777778
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,0.5666666666666667
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,TN,0.4
O=CC(Cl)(Cl)Cl,NA,0.0
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,FP,0.9523809523809523
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],TP,0.625
COC(=O)c1ccc(cc1)O,TN,0.6
Cc1cnc2c(n1)ccc1c2nc(n1C)N,TP,0.7333333333333333
CCOC(=O)[C@@H](O)C,TN,0.4
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,TP,0.6111111111111112
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],FN,0.8333333333333334
C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,FN,0.5882352941176471
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,0.5294117647058824
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,TP,1.0
OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,TP,0.3103448275862069
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,TN,0.4
CCCCCCC(=O)O,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,1.0
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,TP,0.5
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN,1.0
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,TP,0.5789473684210527
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,0.8636363636363636
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,TP,0.3333333333333333
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],TP,0.9
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],TN,0.5714285714285714
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,TN,0.7142857142857143
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,TN,1.0
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,TN,0.6923076923076923
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,0.95
C=CCc1ccc(c(c1)OC)OC,TN,0.8333333333333334
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN,0.6666666666666666
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,TN,0.5416666666666666
c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,1.0
OCCCCN(CCO)N=O,TP,0.6666666666666666
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,TP,0.8125
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,TP,1.0
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,FN,1.0
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,TN,0.5
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,TP,0.65
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,TN,1.0
O=C1C=CC(=O)C1(Cl)Cl,NA,0.375
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,TP,1.0
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,TP,0.6666666666666666
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,TP,0.7368421052631579
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,TN,0.7142857142857143
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,TN,0.3333333333333333
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,TP,1.0
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,FP,0.7368421052631579
[O-][N+](=O)c1ccc2c3c1cccc3CC2,TP,0.6666666666666666
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,TN,0.6176470588235294
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,FP,0.75
BrCc1c2ccccc2cc2c1c1ccccc1cc2,TP,0.9
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.7619047619047619
ONc1nc2c(n1C)cc(cn2)c1ccccc1,TP,0.5263157894736842
CCCBr,FP,0.5
ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,NA,0.3333333333333333
ICCc1ccccc1,TN,0.42857142857142855
C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,TN,0.96
CC(=O)CCOOCCC(=O)C,TN,0.42857142857142855
C=Cc1cccnc1,TN,0.45454545454545453
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP,1.0
c1ccc2c(c1)ccc1c2cccn1,TP,1.0
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,TN,0.7619047619047619
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,TN,0.7368421052631579
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,TP,1.0
CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,TN,0.9047619047619048
COc1nsc2c1c(ccc2)[N+](=O)[O-],TP,0.6470588235294118
O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,TN,0.7272727272727273
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,TN,0.42105263157894735
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP,0.6818181818181818
CC(=O)O.CCCCCCCCCCCCNC(=N)N,TN,0.2857142857142857
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,TN,1.0
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,FN,0.5454545454545454
ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,TP,0.6111111111111112
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,FP,1.0
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,TP,1.0
N#N=NCC1OC(O)C(C(C1O)O)O,TP,0.4166666666666667
ClC(Cl)Cl,NA,0.0
C=CC(=O)OCC(COC(=O)C=C)(C)C,TN,0.7777777777777778
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,FP,0.6153846153846154
IC(I)I,NA,0.0
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,FP,0.75
CCOC[C@H]1CO1,TP,0.5714285714285714
C(C1OC1)Cc1ccccc1,TP,1.0
CCOP(=S)(SCCl)OCC,TN,0.7272727272727273
N#[N+]c1nc[nH]c1C(=O)N,NA,0.0
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,TP,0.8181818181818182
OCCOCC,TN,1.0
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,TN,0.40540540540540543
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP,1.0
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,TN,1.0
Nc1ccc2c(n1)no[n+]2[O-],TP,0.2777777777777778
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,0.2777777777777778
Nc1ccc2c(c1)ccc1c2cccc1,TP,1.0
OC1C2OC2c2c(C1O)c1cccnc1cc2,FP,1.0
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,TN,0.5294117647058824
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,TN,1.0
COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,TP,0.4375
O=Cc1ccco1,FN,0.4
ONc1cc(C)cc(c1)C,TP,0.6
ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,NA,0.0
CC(CC(=O)Nc1snc2c1cccc2)C,TN,0.6875
Cc1nc2c(s1)cccc2,TN,0.4666666666666667
OCCN1CCNCC1,FP,0.7142857142857143
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,0.8636363636363636
Nc1cc(Cl)c(c(c1)Cl)Cl,TN,0.625
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,TN,0.38095238095238093
O=C1CC(=NN1c1ccccc1)C,NA,0.21428571428571427
c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,TP,0.6818181818181818
N/C(=N\OS(=O)(=O)O)/c1ccccc1,FP,0.4166666666666667
Clc1nncc2c1ccnc2,TN,0.6923076923076923
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,TN,0.8620689655172413
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,FP,0.4666666666666667
CC/C=C/CC/C=C/C=O,FP,0.75
CCO[Si](OCC)(OCC)C,NA,0.0
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,TP,1.0
Cc1ccccc1S(=O)(=O)N,TN,0.5384615384615384
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,FP,0.875
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,TP,0.6842105263157895
O=CC(=C(C)C)Cl,TP,0.375
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,TP,0.8461538461538461
S=C=NCCc1ccccc1,FN,0.3333333333333333
Clc1ccc(c(c1)C)N,TP,0.5
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,TP,1.0
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],TP,1.0
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,TP,1.0
CNC(=O)ON(C(=O)NC)C(=O)C,TP,0.6153846153846154
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,TP,0.5
Cc1ccccc1OC[C@H]1CO1,TP,0.6428571428571429
CCCCCCCCCCCCCN1CC(C)OC(C1)C,TN,0.6
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,TN,0.7307692307692307
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,TN,0.4782608695652174
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,TP,0.9090909090909091
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,TP,0.9
CCOCN(c1c(C)cccc1CC)C(=O)CCl,FP,0.631578947368421
O=C(Nc1ccc(cc1)Cl)CCC(=O)O,TN,0.7857142857142857
CC(CON=O)C,TP,0.4444444444444444
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,TP,0.9642857142857143
COc1nsc2c1ccc(c2)[N+](=O)[O-],TP,0.75
c1ccc(cc1)NNc1ccccc1,TP,0.6
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP,1.0
O=CC(C)C,NA,0.42857142857142855
C[C@@H](ON=O)CC,TP,0.4
O1CCOCC1,TN,1.0
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,FP,0.7272727272727273
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,1.0
CCCOC(=O)C(=C)C,TN,0.7272727272727273
CCn1c(N)nc2c1ccc1c2nc(cn1)C,TP,1.0
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,NA,0.2222222222222222
[O-][N+](=O)c1ccccc1C(F)(F)F,TN,0.6153846153846154
Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP,0.875
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,0.7575757575757576
OC(=O)CCCc1c[nH]c2c1cccc2,TN,0.6666666666666666
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],TP,0.8666666666666667
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],FP,1.0
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,TP,1.0
Nc1ccc(c(c1)C(F)(F)F)Cl,FP,0.5
NCCc1ccc(c(c1)O)O,FN,0.5
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,TP,1.0
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP,0.8181818181818182
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,TP,0.65
OCC12OOC2(C)c2c(O1)cccc2,FP,0.7333333333333333
Cc1c(N)cccc1Cl,FP,0.5
CCCCCCCCSCN1C=CN(C1)C,TN,0.2857142857142857
Cc1ccc2c(c1)c1cc(C)ccc1cc2,TP,0.875
NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,TP,0.5
COc1c(Cl)ccc(c1C(=O)O)Cl,TN,0.5714285714285714
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,TP,0.5357142857142857
Clc1ccc(c(c1Cl)O)Cl,TN,0.6666666666666666
Oc1nc2c(o1)cccc2,TN,0.38461538461538464
COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],TN,0.5
Cc1ccc2c(c1)nn[nH]2,FP,0.5454545454545454
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,TN,0.875
Cn1cnc2c1c(=O)n(C)c(=O)n2C,TN,0.6
O=C(Nc1ccccc1C)CC(=O)C,TN,0.6666666666666666
C[C@@H]1O[C@@H](C)CN(C1)N=O,TP,1.0
COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,TP,0.4827586206896552
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,TN,0.55
OC(=O)CN(CC(=O)O)CC(=O)O,TN,0.8
c1ccc2c(c1)Sc1c(O2)cccc1,FP,0.375
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,TN,1.0
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,TN,0.6521739130434783
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,TP,0.8235294117647058
O1C[C@@H]1COc1ccccc1,TP,0.8888888888888888
COP(=O)(OC)OC,FN,0.5
[O-][N+](=O)c1cccc2c1cccc2C,TP,1.0
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,TP,0.9444444444444444
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,FP,0.22857142857142856
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,1.0
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,FP,0.8571428571428571
Cc1ccc(cc1)N(C(=O)C)O,TN,0.6363636363636364
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],TP,0.7894736842105263
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,1.0
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,TN,0.45
OCCOc1ccccc1,TN,0.4
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,1.0
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP,0.6
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,0.8571428571428571
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,TN,0.6363636363636364
Fc1ccc(c(c1)[N+](=O)[O-])F,TP,0.5833333333333334
C/C=C/1\C[C@H]2C[C@@H]1C=C2,NA,0.0
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,TP,1.0
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,FP,0.5625
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,0.3829787234042553
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,FP,0.8
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],TP,0.7272727272727273
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,FN,0.6363636363636364
CCCCOCC(=O)O,TN,0.45454545454545453
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,TP,0.6111111111111112
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,0.9666666666666667
CC(Cc1ccc(cc1)C(C(=O)O)C)C,TN,0.375
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.7
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,NA,1.0
CC(=O)c1ccccn1,FP,0.8888888888888888
OCCN(CC)CC,TN,0.6666666666666666
CC(COC(=O)C(=C)C)C,TN,0.6
Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,NA,0.5555555555555556
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,TN,0.9
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,FP,0.8
ClCCBr,TP,0.2857142857142857
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],TP,0.7307692307692307
CN(N=O)CCCC,TP,0.8888888888888888
O=NN1CCCC[C@H]1C,TP,0.5
CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,TN,0.2222222222222222
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,0.4117647058823529
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,TP,0.7142857142857143
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,TP,0.6363636363636364
CC(=O)Nc1ccc(cc1)C,FN,0.8181818181818182
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,0.6666666666666666
N[C@H](C(=O)NCC(=O)O)CS,TP,1.0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,FP,0.7142857142857143
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,TN,0.8461538461538461
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,NA,0.0
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.75
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,FN,0.30434782608695654
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP,1.0
CCOC(=O)C(CS)N,FN,0.36363636363636365
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],TP,0.5
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.631578947368421
CCCC[C@H](COS(=O)(=O)O)CC,TN,0.5833333333333334
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,TN,0.85
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,TN,0.41935483870967744
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP,1.0
Oc1ccc(cc1)[N+](=O)[O-],FP,0.7
COc1ccc(cc1)CNC(=O)[C@H](Br)C,TP,1.0
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,TN,0.9444444444444444
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,TP,0.9166666666666666
Ic1cc(Cl)c2c(c1O)nccc2,FP,0.5625
[N-]=[N+]=NCCC(C(=O)O)N,FN,0.5454545454545454
CCC1(C(=O)NCNC1=O)c1ccccc1,NA,0.5
ClCc1cccc(c1)[N+](=O)[O-],TP,0.8181818181818182
COC(=O)c1oc(c(c1Cl)Cl)N,FP,0.6
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,FN,0.9444444444444444
CS(=O)(=O)O,TN,0.25
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,TN,0.5
C=C[C@@](CCC=C(C)C)(O)C,TN,0.4
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,0.24390243902439024
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,TN,0.5
C/C=C/C,TN,0.4
Nc1nc(C)c2c(c1)[nH]c1c2cccc1,TP,0.6470588235294118
O=C=Nc1cccc(c1C)N=C=O,TP,0.5
OOC1(C)c2ccccc2-c2c1cccc2,TP,0.38461538461538464
Cc1cccc2c1-c1ccccc1[C@@H]2C,TP,1.0
C1NCCS1,NA,0.0
N#C[C@@H]1COCC[N@]1[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,1.0
COc1cc(/C=C/C(=O)O)ccc1O,TN,0.7692307692307693
O=c1ccoc(c1O)C,FN,0.35714285714285715
Nc1cnc2c(c1)cccc2,TP,0.6923076923076923
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,0.23255813953488372
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,FN,0.9230769230769231
CCc1ccco1,TN,0.4444444444444444
O=C1CCCO1,TN,0.5555555555555556
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.4117647058823529
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,TP,0.8333333333333334
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,TN,0.5909090909090909
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,TP,0.8461538461538461
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN,1.0
O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,TN,0.7777777777777778
O1CCOCCOCCOCCOCCOCC1,TN,1.0
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,TP,0.6923076923076923
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,TP,0.75
CC(CCOC(=O)CC(C)C)C,TN,0.5833333333333334
Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,FP,0.8235294117647058
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,TP,1.0
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,TN,1.0
CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,TP,1.0
C[C@H]([C@@H](CBr)Br)Cl,TP,1.0
N1C(=O)/C(=N#N)/C=NC1=O,NA,0.5384615384615384
Clc1[nH]c(=O)c(cc1Cl)Cl,TN,0.3125
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,TP,1.0
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,TP,0.7222222222222222
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9444444444444444
C=CC(=O)NCCCN(C)C,TN,0.42857142857142855
CN=C=O,NA,0.25
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,TP,0.9230769230769231
CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,TN,0.8461538461538461
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,TN,0.375
C=Cc1ccccc1Cl,TN,0.5
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,TN,0.44
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,TP,0.75
COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,TP,0.21739130434782608
Oc1ccc(c(c1)O)O,FN,0.6666666666666666
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,FN,0.8148148148148148
ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,TP,0.5333333333333333
CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,TN,0.5333333333333333
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
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,TP,0.6923076923076923
OCC#C,NA,0.4
COC(=O)c1ccc(cc1)C(=O)OC,TN,0.8571428571428571
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,TP,0.5714285714285714
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,FN,0.6363636363636364
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,0.23255813953488372
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,TN,0.8
O=CN(c1ccc(cc1)c1ccccc1)O,TP,0.9
COc1ccc(cc1C(C)(C)C)O,TN,0.7272727272727273
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],TP,1.0
N#Cc1ccc(cc1)[C@]1(C)OC1,TP,1.0
O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN,0.5333333333333333
c1ccc(cc1)Nc1cccc2c1cccc2,FP,0.6666666666666666
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,1.0
OC1C2OC2c2c(C1O)ccc1c2nccc1,TP,0.65
O=Cc1cccc(c1Cl)Cl,TN,0.7
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP,0.85
NNc1ccccc1[N+](=O)[O-],TP,0.7272727272727273
Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,FP,0.4
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,TN,0.7307692307692307
CCCCOS(=O)(=O)C,TP,0.75
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],TN,0.8571428571428571
OCc1ccccc1[N+](=O)[O-],TN,0.75
O1C[C@@H]1[C@@H]1OC1,TP,0.42857142857142855
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,TP,1.0
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN,1.0
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,TN,1.0
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],TN,0.4375
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,TN,0.42857142857142855
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN,0.75
CCCCCCCC[C@H]1CO1,TN,1.0
CCCCCCCCCCCCC=C,TN,1.0
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,TN,0.75
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP,0.75
COc1ccc(cc1N)NOS(=O)(=O)O,TP,0.4444444444444444
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,1.0
CC(c1ccc(nc1)C(F)(F)F)O,TN,0.5
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],TP,0.7272727272727273
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,TP,1.0
ClCCN([P@](=O)(O)N)CCCl,TP,1.0
CCN(/C(=N/O)/C=O)N=O,NA,0.5714285714285714
CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,TP,0.625
Fc1cnc2c(c1)c1ccccc1cc2,FN,0.6923076923076923
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,TN,0.9411764705882353
CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,FN,0.3684210526315789
C1CCCC2C(CC1)O2,TN,1.0
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,TP,0.8
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN,1.0
ICCc1ccc(cc1)OCc1ccccc1,FN,0.4375
Nc1ccc(cc1)N.Cl.Cl,TP,0.8
NC(=S)Nc1ccccc1,TN,0.625
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,TP,0.5714285714285714
SCC(C(=O)O)NC(=O)C(S)(C)C,TN,1.0
Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.4
O1CC1Cc1ccccc1,TP,1.0
[O-][N+](=O)c1cccc2c1c1ccccc1o2,TP,0.7142857142857143
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,TP,0.6666666666666666
NC(=O)N=NC(=O)N,FN,1.0
BrCC(=O)c1ccc(cc1)c1ccccc1,TP,0.7777777777777778
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,TN,0.6071428571428571
COC(=O)C1=CCCN(C1)C,FN,0.2857142857142857
O=c1[nH]c(=O)n(cc1F)C1CCCO1,TN,1.0
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,TN,0.6666666666666666
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8571428571428571
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,0.42857142857142855
CCN(C(=O)N)N=O,TP,0.5454545454545454
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,TN,0.8125
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,TN,0.42857142857142855
O=NN(Cc1cccc(c1)C#N)C,TP,0.6153846153846154
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],TP,0.8333333333333334
C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,FN,0.5333333333333333
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],FP,0.75
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,0.6923076923076923
Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP,1.0
OC1CCN(CC1)N=O,TP,0.6666666666666666
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,TP,1.0
Cc1c[nH]c(=S)[nH]c1=O,NA,0.2857142857142857
NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,TN,0.6
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,TP,1.0
C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,TP,0.5833333333333334
OC1=C(C)CCC1=O,NA,0.23076923076923078
Oc1ccccc1c1ccccc1,TP,1.0
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN,1.0
Nc1nc(N)nc(n1)N,TN,0.5
CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,TN,0.2727272727272727
ONc1ccccc1C,TP,0.7
CCCCCNCCCCC,TN,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,TP,0.8235294117647058
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,TP,1.0
Clc1ccnc2c1cccc2,TP,0.75
OCCN(CC(=O)O)N=O,TP,0.5
O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,1.0
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,TN,0.9411764705882353
OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,FP,1.0
ONc1[nH]cnc2-c1ncn2,TP,1.0
COc1nc(C)nc(n1)N,TN,0.45454545454545453
NC(=S)Nc1cccc2c1cccc2,TP,0.3333333333333333
NNc1nncc2c1cccn2,TP,0.5
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],FP,0.6666666666666666
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,TP,0.8888888888888888
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,TN,1.0
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,TN,0.631578947368421
Cn1c2ccccc2c2c1cccc2,TP,0.6666666666666666
CCN(c1ccccc1)Cc1ccccc1,FP,0.5384615384615384
Oc1ccc(c2c1nccc2)S(=O)(=O)O,FN,0.5
Cc1c[nH]cn1,TN,0.4
C[C@H](C(=O)Nc1ccccc1)Br,TP,1.0
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,TP,0.75
F[C@H](C(C(Cl)(F)F)(F)F)Cl,NA,0.2222222222222222
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,TN,0.6190476190476191
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,NA,0.0
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,TP,0.8
CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,TN,1.0
COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.7058823529411765
CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.45
CCSC(=O)Cl,NA,0.4444444444444444
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN,0.9230769230769231
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP,0.6842105263157895
C[C@H](C=O)CC,TN,1.0
CCCc1cc(O)nc(n1)S,TN,0.5384615384615384
O=C1c2ccccc2CCc2c1cccc2,FP,0.6
C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,TP,0.8125
OC1C=Cc2c(C1O)ccc1c2cccn1,FP,0.631578947368421
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,TN,0.875
[O-][N+](=O)c1cccc(c1N)C,TP,0.75
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,TP,0.5789473684210527
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,TP,0.8260869565217391
[O-][N+](=O)c1ccc2c(c1)[nH]nc2,TP,1.0
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,0.9333333333333333
CCCCCCCCCCCCOC[C@@H]1OC1,FP,1.0
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],TP,0.9
BrCc1ccc(cc1)Br,TN,0.5714285714285714
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],FP,1.0
NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],TP,0.5
OCCI,NA,0.25
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,NA,1.0
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP,0.7857142857142857
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,TP,1.0
N1CCNCC1,FP,1.0
COCN(c1c(CC)cccc1CC)C(=O)CCl,FN,0.6470588235294118
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,0.9705882352941176
CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,TP,0.75
Cc1cc2ccccc2c(c1)C,FP,0.9
CCOCC=O,TN,0.4
CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,NA,0.21052631578947367
C1CCC(CC1)NSc1nc2c(s1)cccc2,TN,0.4666666666666667
Nc1ccc2c(c1)nccc2,TP,0.75
Oc1ccnc(n1)O,TN,0.4166666666666667
O=CN(c1ccccc1)O,FP,0.7777777777777778
Oc1ccc2c(c1)[nH]c1c2ccnc1C,TP,0.7058823529411765
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,TN,0.75
CN(CC(=O)O)C.Cl,TN,0.42857142857142855
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,TP,1.0
c1ccc2c(c1)c(CCC1CO1)ccc2,TP,1.0
OC(=O)/C=C/c1ccc(c(c1)O)O,TN,0.7692307692307693
NC1CCCC(C1)N,TN,1.0
Nc1ccc(cc1)c1ccc(cc1)Cl,TP,0.6666666666666666
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],TP,0.7368421052631579
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP,0.5909090909090909
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,TN,0.6538461538461539
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.7777777777777778
OC(=O)C(CCl)Cl,TN,1.0
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,TP,1.0
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP,1.0
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,TN,1.0
Nc1ccc2c(c1)c1ccccc1n2C,TP,0.7692307692307693
CC=C,NA,0.25
CCC(Nc1snc2c1cccc2)C,TN,0.7142857142857143
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,0.95
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,1.0
CCCCCCOC(=O)C=C,TN,1.0
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],TN,0.875
Clc1ccc(c(c1)[N+](=O)[O-])Cl,TP,0.7272727272727273
CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,TN,0.25
OCCCNP(=O)(N(CCCl)CCCl)O,TP,0.75
[O-][N+](=O)c1ccc(c(c1)N)C,TP,0.75
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,TP,1.0
Clc1ccc(cc1)S(=O)(=O)C,TN,0.42857142857142855
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,TN,0.9629629629629629
CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.7272727272727273
NN1C(=O)c2c(C1=O)cccc2,TN,0.36363636363636365
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,NA,0.0
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,TN,0.6875
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,0.2857142857142857
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,TP,0.9090909090909091
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,TP,0.8235294117647058
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,TN,0.6086956521739131
COc1ccccc1CC1CO1,TP,1.0
CN(C(=O)c1cccnc1S(=O)(=O)N)C,TN,0.625
NN(c1ccccc1)c1ccccc1,FP,0.5
O=Nc1ccc(cc1)Nc1ccccc1,TP,0.5
c1ccc(cc1)c1ccc(cc1)CC1CO1,TP,1.0
Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,TN,0.4
OC[C@H](O)C,TN,0.5
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,TN,0.6153846153846154
Nc1ccc(cc1)Cl,TP,0.8571428571428571
BrCCCBr,FP,0.5
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,TN,1.0
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,TN,0.8333333333333334
ClCC1=C(Cl)C(=O)OC1,TP,0.5
NCCCCCCN,TN,0.6666666666666666
OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,TN,1.0
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,NA,0.7
CCCC/C=C/C=C/C=C/C=C/C=C/OC,TP,0.5714285714285714
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,FP,0.5555555555555556
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,FN,1.0
COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,TP,0.37037037037037035
[O-][N+](=O)c1cccc(c1O)N,FP,0.8
O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,TN,0.7272727272727273
ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,TP,0.2857142857142857
CCCCCCCCCCCl,TN,1.0
Clc1ccc(cc1)S(=O)C,TN,1.0
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,NA,0.0
Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,TN,0.5384615384615384
O=NN(C(=O)N)CC(=O)O,FP,0.45454545454545453
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FN,0.6428571428571429
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],TP,0.9166666666666666
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,TN,0.42105263157894735
[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,NA,0.3333333333333333
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,0.6428571428571429
O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,TN,0.6666666666666666
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,TN,0.5
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,TP,0.9
Cc1cc(N)c(cc1N)C,TP,0.7142857142857143
C=Cc1ccc(cc1)N,TP,0.625
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP,0.9333333333333333
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,TP,1.0
O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP,1.0
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,TN,0.7419354838709677
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,0.9523809523809523
NC(=O)c1ccccc1C,TN,0.5833333333333334
O=C(C(=O)O)C(=O)O,NA,0.0
C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,TN,1.0
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN,1.0
C[N+]1(C)CCOCC1,TN,0.8333333333333334
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],FN,1.0
COc1ccccc1N.Cl,TP,0.8888888888888888
CCCCCOC(=O)C(=C)C,TN,1.0
O=NN(C(=O)c1ccccc1)C,TP,0.36363636363636365
CCCCCCCCCCCC(=O)N(CCO)CCO,TN,0.5714285714285714
O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN,0.5714285714285714
BrC(C(C)(C)C)C(=O)Nc1ccccc1,FP,1.0
NNC(=O)c1ccncc1,FN,0.3157894736842105
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,TN,0.25
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,TP,0.75
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,TP,1.0
Nc1[nH]cnc2-c1ncn2,FN,0.5833333333333334
C1CCC2C(C1)CC1(CC2)CO1,TN,0.625
[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,FP,0.7058823529411765
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,TP,1.0
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],TP,1.0
CNC(=O)Oc1cccc2c1OC(C2)(C)C,TN,0.631578947368421
CNC(=O)ON=C(SC)C,TN,0.5
O=NOC(C)(C)C,TP,0.2222222222222222
[O-][n+]1cccc2c1C1OC1C=C2,TN,0.5333333333333333
Cc1ccc(c(c1)O)C,TN,0.7
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,FP,0.5555555555555556
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,TP,0.631578947368421
O=CC=O,NA,0.0
N#N=Nc1nc2c(n1C)c1cccnc1cc2,TP,0.6190476190476191
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,TP,0.6428571428571429
CCCC[C@H](CN)CC,TN,0.5555555555555556
NC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.8333333333333334
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,1.0
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.5882352941176471
OCC=C,FP,0.2857142857142857
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,TP,1.0
Clc1cccc2c1nccc2,TP,0.5
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.8095238095238095
O=C/C(=C/c1ccccc1)/C,TN,1.0
CC(c1ccc(cc1)O)(CC(C)(C)C)C,TN,0.5833333333333334
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,TN,0.5161290322580645
NCCCNCCCN,TN,0.6
CC1=CC[C@@H](CC1)C(=C)C,TN,1.0
O=CCC(c1ccc(cc1)C(C)(C)C)C,TN,0.3333333333333333
ClC(=O)c1ccccc1C,TP,0.5833333333333334
ClC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.8333333333333334
Cc1cc2c(nc1N)[nH]c1c2cccc1,TP,0.625
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],FN,0.75
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN,1.0
COP(=S)(Oc1ccc(c(c1)C)N)OC,FN,0.6470588235294118
CN(N=Nc1ccccc1)C,TP,0.6
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,TP,0.3684210526315789
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,TP,1.0
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,FP,0.6
NNc1nncc2c1nccc2,TP,0.5
N#CCCC(=O)CCc1ccc(cc1)C(=O)O,FN,0.35
CC(OP(=O)(F)C)C,TN,1.0
COP(=S)(SC(C(=O)O)CC(=O)O)OC,TN,0.5
CC([C@](C(=O)O)([C@H](O)C)O)C,TN,0.3076923076923077
CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,TP,0.3333333333333333
CC/C=C/C=C/C=C/C=C/C=O,FP,0.5555555555555556
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,NA,0.0
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,TN,0.35
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,TN,0.7272727272727273
CCOC(=O)CNC(=O)CBr,FP,0.5333333333333333
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,FN,0.8636363636363636
COO,NA,0.0
OC(=O)/C=C/Cl,FN,0.3333333333333333
CCO,TN,0.2857142857142857
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.8461538461538461
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,TN,0.5294117647058824
ClCC(=O)NCc1ccccc1,TP,0.5
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.25
O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,NA,0.0
COc1ccc(cc1)CN(N=O)C,FP,0.5833333333333334
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,1.0
COCC=O,FN,0.3
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,TN,0.3333333333333333
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
ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.6666666666666666
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
O1COCOC1,TN,0.25
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.5714285714285714
COS(=O)(=O)F,NA,0.0
Cc1cc2n(C)c(nc2c2c1nccn2)N,TP,0.7857142857142857
COc1ccc2c(c1)nc(n2C)N,FN,0.6666666666666666
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,TP,1.0
OC(=O)/C=C/c1ccc(cc1)N,TN,0.6666666666666666
Nc1nc(O)c2c(n1)nn[nH]2,TN,0.4666666666666667
C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,TN,0.6666666666666666
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,NA,0.0
ONc1nc2[nH]c3c(c2cc1C)cccc3,TP,0.42105263157894735
Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.8181818181818182
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,TP,0.6666666666666666
CCN1CCOCC1,FN,0.5
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,TP,0.7037037037037037
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,0.9041095890410958
CCCCCCCCCCCCCO,TN,1.0
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,TP,0.8181818181818182
ClC(=O)c1ccccc1F,TP,0.5
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,1.0
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,TP,1.0
OCCc1ccc(cc1)[N+](=O)[O-],TP,0.6153846153846154
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,1.0
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,FP,1.0
ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP,0.9090909090909091
CCOc1cccc(c1)N,TP,0.8
CNCCO,TN,0.5
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,FP,1.0
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,TN,0.4
C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,FN,0.45454545454545453
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,FN,1.0
OCCO,TN,0.5
Cc1cc(C)cc(c1)O,TN,0.5555555555555556
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,TP,0.6666666666666666
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP,0.5333333333333333
OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,0.38461538461538464
CC1=CC[C@H](CC1)C(O)(C)C,TN,1.0
[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.75
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,1.0
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP,0.8064516129032258
Cc1cccc2c1ccc1c2cccc1,TP,1.0
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,TP,0.6666666666666666
O=S1(=O)OCCCO1,TP,0.42857142857142855
O=C/C=C/C=O,TP,0.75
Nc1cccc2c1c(N)c1c(n2)cccc1,TP,0.7272727272727273
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,1.0
Cc1cc(C)c(cc1C)C,TN,0.6
C=C1[C@H]2CC[C@@H](C1(C)C)C2,TN,0.3076923076923077
COC(=O)C(=C)C#N,FN,0.5454545454545454
Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,TP,0.4375
OC(=O)Cc1ccc(c(c1)O)O,FN,0.5
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,TN,0.9285714285714286
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,TN,0.42857142857142855
CCNS(=O)(=O)c1ccccc1C,FN,0.6153846153846154
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.75
CC(Nc1ccccc1)C,TN,0.75
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,0.9629629629629629
CC(=O)NS(=O)(=O)c1ccc(cc1)N,FP,0.3333333333333333
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,0.7727272727272727
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.8181818181818182
ClCCOP(=O)(OCCCl)OCCCl,FP,0.375
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,TN,0.7368421052631579
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN,0.6842105263157895
CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,TN,0.625
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,TP,1.0
O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN,1.0
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP,0.7
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,FN,0.7777777777777778
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,TN,1.0
Nc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.8333333333333334
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],TP,1.0
ClC(=O)c1ccccc1C(=O)Cl,TP,0.7142857142857143
c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP,1.0
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP,1.0
C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,TN,0.42105263157894735
N#Cc1cccc(c1)[N+](=O)[O-],FN,0.8181818181818182
C[C@@H]1CCC(=C(C)C)C(=O)C1,TN,0.25
OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP,1.0
ONc1cnc2c(c1)nc1n2cccc1,TP,0.5263157894736842
CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,TN,0.95
Cc1ccc2c(c1)cccc2[N+](=O)[O-],TP,1.0
O=C1NOCC1(C)C,NA,0.23529411764705882
Nc1ncnc2c1nc[nH]2,FN,0.5833333333333334
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,NA,0.95
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,TP,0.7692307692307693
Nc1cc(Cl)cc(c1)Cl,TN,0.5555555555555556
OC[C@@H]1SCCN1N=O,TP,0.4666666666666667
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,FP,1.0
O=C1CCC(=O)N1c1ccc(cc1)Cl,TN,0.5384615384615384
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],TN,0.9285714285714286
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,TP,0.8666666666666667
ClCc1ccc(cc1)C#N,TN,0.5
O=C(C1OC1)Nc1ccccc1,TP,1.0
CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,1.0
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,0.9666666666666667
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN,0.6842105263157895
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP,1.0
Cc1c(N)c(C)c(c(c1C)N)C,FP,0.5
OC(=O)CCl,NA,0.0
COc1cc(ccc1OC)Cc1cnc(nc1N)N,FN,0.8235294117647058
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,TP,0.5714285714285714
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,TP,0.7727272727272727
SC[C@@H](C(=O)O)NC(=O)C,FN,0.5384615384615384
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,TN,0.375
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,TP,0.35
c1cc2ccc3c4c2c(c1)ccc4cnc3,TP,0.6
Nc1ccc2c(c1)nc1c(n2)cccc1,TP,0.875
c1ccc(cc1)N/N=N/c1ccccc1,TP,1.0
O=C1CCc2c1ccc1c2ccc2c1cccc2,TP,0.6875
O=NN(c1ccccn1)C,FN,0.3333333333333333
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,TP,1.0
CC(=O)Nc1ccc(cc1)N,TP,0.8181818181818182
COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN,0.5555555555555556
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,TN,0.9090909090909091
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
CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,TP,0.375
[O-][N+](=O)c1ccccc1C(=O)Cl,TP,0.6153846153846154
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,TP,1.0
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,TN,0.43333333333333335
[O-][N+](=O)c1c(O)ccc2c1cccc2,FN,0.6923076923076923
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],TP,0.8333333333333334
CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,TN,0.2222222222222222
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,0.9
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
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,TN,0.6363636363636364
[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],FP,0.7777777777777778
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],TP,0.9166666666666666
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,TP,1.0
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],TN,0.9090909090909091
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,TP,0.6153846153846154
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP,1.0
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,TN,0.7647058823529411
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,TN,0.8125
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,FP,0.5833333333333334
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,NA,0.4782608695652174
NNC(=O)CNC(=O)/C=N#N,TP,0.6153846153846154
COC1OC(=O)C(=C1C(Cl)Cl)Cl,TP,1.0
O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,TN,0.4090909090909091
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.8181818181818182
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,TP,1.0
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.9090909090909091
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,TP,0.75
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,TP,0.7
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,TN,0.7727272727272727
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,TN,1.0
CCCCCOc1ccc(cc1)N=O,FN,0.9166666666666666
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,TP,0.9523809523809523
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,FN,1.0
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,TN,0.5833333333333334
COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,TN,0.4722222222222222
CC(c1ccc(cc1)C(C)(C)C)O,TN,0.4
O=NN(c1ccccc1)O,NA,0.0
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN,0.6470588235294118
CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN,1.0
COc1nsc2c1ccc(c2)OC[C@H]1CO1,TP,1.0
COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],TN,0.8888888888888888
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,0.8620689655172413
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN,0.9230769230769231
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.8333333333333334
OCCN(N=O)CCO,TP,0.75
COc1cc(N)c(cc1N)[N+](=O)[O-],TP,0.6
CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,NA,0.0
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,TP,1.0
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,NA,1.0
COc1cccc(c1)[N+](=O)[O-],FP,0.8181818181818182
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,TN,0.6666666666666666
CNC(=O)N(C(=O)C)O,FN,0.5
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,FP,0.7391304347826086
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,TP,0.8666666666666667
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,TN,0.9333333333333333
OCCNc1ccc(c(c1)O)C,FP,0.5
ClN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,TP,0.6153846153846154
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,TN,1.0
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,TP,0.8421052631578947
ClCCP(=O)(O)O,TN,0.3333333333333333
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,NA,0.0
FC(OC(C(Cl)F)(F)F)F,NA,0.0
CN(N=O)CC,TP,0.5714285714285714
Clc1cccc(c1)C(=O)Cl,TP,0.8
CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,TN,0.7777777777777778
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,TP,0.8461538461538461
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
Clc1ccccc1C(F)(F)F,TN,0.5454545454545454
BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,TP,1.0
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,TN,0.6818181818181818
CCCCOC(=O)c1ccc(cc1)N,TN,0.6923076923076923
C[Si](O)(C)C,NA,0.0
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,TN,0.7222222222222222
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,TP,0.7222222222222222
COC(=O)c1ccco1,TN,0.4
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN,1.0
ONc1ccc(cc1)c1ccccc1,TP,0.875
[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,FN,0.5882352941176471
CCCCc1cc(C)cc(c1O)CCCC,TN,0.38461538461538464
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,TN,1.0
NC(=O)CI,FP,0.2857142857142857
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,TN,0.65
CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,TP,0.9166666666666666
COC(=O)C(=C)C,TN,0.5555555555555556
BrCC(=O)Nc1ccccc1,TN,0.6363636363636364
NCCNCCNCCNCCNCCN,TP,1.0
O=NN(C(=O)N)CCC(=O)O,TP,0.6153846153846154
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,TN,0.35
O=NN([C@@H](c1ccccc1)OC(=O)C)C,TP,0.4
NCCc1cc(O)c(cc1O)O,FN,0.5
OC(=O)C(CC(=O)O)CC(=O)O,FP,0.6666666666666666
Cc1cccc2c1cccn2,TP,0.75
O=c1[nH]ncc2c1cccc2,TN,0.6666666666666666
CC(=O)NC(C(=O)O)CSCCCl,TP,1.0
NCC(=O)O.Cl,TN,0.2857142857142857
[C-]#N,NA,0.0
Cc1ccc(o1)C=O,FP,0.5454545454545454
O=NN(Cc1ccc(cc1)F)C,TP,0.6363636363636364
Nc1cccc(c1)N,FN,0.8
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],FP,0.5483870967741935
Sc1ncnc2c1[nH]cn2,TP,1.0
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],TN,0.9
O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,TN,0.4666666666666667
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP,1.0
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.75
[O-][N+](=O)c1cc2c(cc1)ncn2C,TP,1.0
O=NC([N+](=O)[O-])(C)C,FN,0.2222222222222222
Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,TN,0.35714285714285715
ClC(=O)Cc1ccccc1,FN,0.36363636363636365
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,TN,0.9375
Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,TN,0.7894736842105263
CC(=O)Nc1ccc(cc1)c1ccccc1,TP,0.8888888888888888
CC(=O)OC[C@@H](CO)O,FN,0.4666666666666667
Oc1ccc(c(c1)C(C)(C)C)O,TN,0.6363636363636364
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,NA,1.0
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,TP,0.9
CCCCN(CC(=O)CC)N=O,TP,0.6428571428571429
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN,0.7272727272727273
CCC(=C)C=O,FN,0.4444444444444444
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,TN,0.6363636363636364
[O-][N+](=O)c1cccc2c1cccc2,TP,1.0
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,FP,0.4444444444444444
ONc1nc2c(n1C)ccc1c2cccn1,TP,0.5555555555555556
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.8
N#Cc1cccc2c1nccc2,TP,0.46153846153846156
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,1.0
BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP,1.0
Nc1c(C)cccc1O,FP,0.5
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,TP,0.6428571428571429
OC(=O)CCc1c[nH]c2c1cccc2,TN,0.6666666666666666
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,0.72
Nc1ccc(c(c1)C(=O)O)O,FP,0.5
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.75
C=CCCC(C=O)CC,TN,0.5
OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,1.0
Nc1cccc2c1nc1ccccc1n2,TP,1.0
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,FP,0.7272727272727273
C1CCCCNC1,TN,0.75
C[N+](Cc1ccccc1)(C)C.Cl,TN,0.8571428571428571
CCn1c(N)nc2c1ccc1c2cccn1,TP,0.7058823529411765
Clc1ccc(cc1)Cl,TN,0.75
CC(N=C=NC(C)C)C,NA,0.2857142857142857
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,NA,0.34615384615384615
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,TP,0.7777777777777778
BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,FP,0.4166666666666667
Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,TN,0.42857142857142855
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
Cc1ccc2c(c1C)c1ccccc1cc2,FP,0.7
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,TP,0.7142857142857143
NNc1ccccc1,TP,0.8333333333333334
COc1ccc(c(c1)C(C)(C)C)O,TN,0.7272727272727273
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,1.0
N#N=Nc1nc2c(n1C)cccc2,TP,0.6666666666666666
ClCCNc1ccc(cc1)C,TP,0.5
O=NN(CCCC(=O)c1cccnc1)C,TP,0.36363636363636365
OC(=O)C1OC1C(=O)O,TN,0.3333333333333333
CCC[C@H]([C@H](CO)CC)O,TN,0.45454545454545453
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,FN,0.5652173913043478
OC(COc1cccc2c1cc[nH]2)CNC(C)C,TN,0.65
C[n+]1c2ccccc2nc2c1cccc2,TP,0.5833333333333334
CN(c1nc2c(n1C)ccc1c2cccn1)C,TP,0.7058823529411765
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,TN,0.7222222222222222
CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,TN,1.0
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,TP,0.6875
N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,TN,0.7272727272727273
CC(Cl)(Cl)C,NA,0.0
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],FP,0.5833333333333334
BrCc1cccc(c1)CBr,TN,0.8333333333333334
BrC(C=O)CBr,NA,1.0
Cc1cc(C)c(c(c1N)C)N,TP,0.7142857142857143
Nc1cccc2c1c(O)nnc2O,FP,0.46153846153846156
Cc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.8888888888888888
OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],FP,0.5882352941176471
CC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.6153846153846154
ClCSP(=S)(OCC(C)C)OCC(C)C,TN,0.8181818181818182
CC(N)(C)C,NA,0.2857142857142857
CCCCOC(=O)c1cccc2c1nccc2,TN,0.6666666666666666
CSc1ccc(cc1C)OP(=S)(OC)OC,TN,0.47368421052631576
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,TP,0.631578947368421
N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,TP,0.5789473684210527
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,TN,0.7272727272727273
Cc1cc2ccccc2c2c1c1ccccc1cc2,TP,0.8
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,TN,0.65
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,TP,1.0
CC(=C)C=O,FN,0.3333333333333333
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,TP,0.5714285714285714
COc1ccc(ccc1=O)[N+](=O)[O-],TP,0.6153846153846154
CC[C@H](c1ccccc1O)C,TN,0.38461538461538464
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,FP,0.8461538461538461
CCC#N,TN,0.4
Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,TP,0.48
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.6666666666666666
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],TN,0.9583333333333334
N#CC1=Cc2c3c1cccc3ccc2,TP,0.42857142857142855
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.6666666666666666
CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,TP,0.7777777777777778
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,0.8367346938775511
OC(=O)CI,NA,0.0
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,TN,1.0
Clc1cccc(c1)C(=O)O,TN,0.7777777777777778
COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,FP,0.7727272727272727
CC(c1cc(ccc1N)c1ccccc1)C,TP,0.7272727272727273
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,TP,0.3
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],TN,0.6086956521739131
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,TP,0.6842105263157895
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP,0.9
C1N2CN3CN1CN(C2)C3,NA,1.0
CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,TN,0.4666666666666667
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,FP,0.5806451612903226
ClC[C@H](O[C@@H](CCl)C)C,TP,0.42857142857142855
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,FN,0.6153846153846154
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN,0.8076923076923077
Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,TN,0.42857142857142855
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,TN,0.5806451612903226
BrCC1=C(Cl)C(=O)OC1,TP,0.5
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,TN,0.8125
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.65
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,FP,0.5263157894736842
COc1cc(ccc1N)[N+](=O)[O-],TP,0.7692307692307693
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN,0.72
C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,TP,0.6190476190476191
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,TN,0.3
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,FP,0.6190476190476191
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,TN,1.0
Nc1cccc2c1nccc2,TP,0.5714285714285714
COc1cc(N)ccc1N,TP,0.7
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,NA,1.0
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,TP,1.0
OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,TN,0.7619047619047619
CC[S@@](=O)CCSP(=O)(OC)OC,TP,1.0
CCCCCC[C@@H]1OC1,TN,1.0
O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,FN,0.36
NC(=O)CCCCC(=O)N,TN,0.625
BrCCSCC(C(=O)OC)NC(=O)C,TP,1.0
NCC(=O)O,TN,0.3333333333333333
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,TP,0.7894736842105263
CN(c1nc(C)c(c(n1)O)C)C,TN,0.5714285714285714
OCc1cccc(c1)[N+](=O)[O-],TN,0.8181818181818182
O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,TP,0.6
CNC(=O)Nc1ccc(cc1)Br,TN,0.6363636363636364
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,TN,1.0
O1CCOCCOCCOCC1,TN,1.0
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,TN,0.5555555555555556
C[C@H]1CCOS(=O)(=O)O1,NA,0.3
O=C(Cc1ccccc1)OCc1ccccc1,FP,0.5454545454545454
OC(=O)CCC(=O)O.[Na+].[Na+],TN,1.0
OC(=O)c1ccc(c2c1snn2)O,TN,0.5333333333333333
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN,0.7083333333333334
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,FN,0.5625
[O-][N+](=O)c1nccn1C[C@H](COC)O,TP,0.4375
Nc1ccc(cc1)F,TP,0.5555555555555556
COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,TN,0.45161290322580644
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,FP,0.6666666666666666
Oc1ccc(c(c1)C)C,TN,0.6666666666666666
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,0.2564102564102564
CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,TN,0.5294117647058824
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,NA,0.0
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],TP,0.9642857142857143
OC(=O)c1cccc(c1N)O,TN,0.5
C/C(=N\O)/C(=O)C,TN,1.0
O=C1C=C(C)C(=O)C(=C1)C,TN,0.625
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,TN,0.7368421052631579
COP(=O)(OC)O,FP,0.6666666666666666
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
Cc1ccc(cc1)N(C)C,TP,0.5833333333333334
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,TN,0.6923076923076923
OC/C=C/c1ccccc1,FP,0.38461538461538464
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,TN,0.5625
COCC(=O)O,TN,0.375
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,TN,0.4444444444444444
CC(=C)C,TN,0.2857142857142857
OS(=O)(=O)c1cccc2c1nccc2,FP,0.4444444444444444
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,TN,0.4
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,TN,0.8888888888888888
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,TP,0.6
COc1cc(=O)[nH]c(=O)[nH]1,TN,0.5454545454545454
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,TN,0.9411764705882353
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,TN,1.0
O=Cc1ccc(c(c1)Cl)Cl,TN,0.7
c1ccc2c(c1)cnnc2,TN,0.5555555555555556
CCCCCCCCOc1ccc(cc1)C(=O)O,TN,0.4666666666666667
CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,TN,0.6666666666666666
O=Nc1c(O)ccc2c1cccc2,FP,0.5
[O-][N+](=O)c1ccnc2c1cccc2,TP,0.5714285714285714
CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)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)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,TN,1.0
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,TN,0.7222222222222222
COc1nsc2c1cccc2OC[C@H]1CO1,TP,1.0
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,FP,0.8461538461538461
CCCC(=O)c1cc(O)c(cc1O)O,FN,0.25
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,TN,0.8888888888888888
O=NN(Cc1ccc(cc1)C)C,FP,0.8181818181818182
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,FP,0.9642857142857143
COC(=O)COc1ccc(cc1Cl)Cl,TN,0.6875
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN,1.0
OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,FP,0.5
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,TN,0.4666666666666667
Clc1ccncc1,TN,0.3333333333333333
COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8947368421052632
Cc1ccccc1O,TN,0.7
CNC(=O)Oc1ccccc1,FP,0.5833333333333334
CCCSP(=O)(SCCC)OCC,NA,0.46153846153846156
Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,0.7727272727272727
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,TN,0.5555555555555556
COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,TN,0.5454545454545454
Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,TN,0.4
[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,TP,0.6363636363636364
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,TP,0.75
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,FN,0.3076923076923077
CONC(=O)Nc1ccc(cc1)Br,TN,0.5384615384615384
C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,TN,0.21052631578947367
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,TN,0.5384615384615384
[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,TP,0.8571428571428571
Clc1ccc(c(c1)Cl)Cl,TN,0.6666666666666666
OC(=O)c1ccccc1S(=O)(=O)N,TN,0.4666666666666667
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,TN,0.5333333333333333
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP,0.5882352941176471
O(Cc1cccc2c1cccc2)CC1CO1,TP,1.0
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,TN,0.5
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,TP,0.35714285714285715
Nc1ccc(c(c1)N)O,TP,0.6666666666666666
NC(=O)c1cnccc1C(F)(F)F,TN,0.5625
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,TN,0.6
ClC[C@@H](CBr)Br,TP,0.4444444444444444
OC(=O)c1c(Cl)cccc1Cl,TN,0.6666666666666666
COC(=O)Nc1nc2c([nH]1)cc(cc2)O,TN,1.0
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,TP,0.9375
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,0.3125
COc1ccc(cc1)C=C,TN,0.5833333333333334
COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,TN,0.375
C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,TN,0.96
C(C1OC1)CC1OC1,FN,1.0
Cc1cnc2c(c1)cccc2,TP,0.5454545454545454
[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],TP,0.4666666666666667
C/C=C(/C=O)\Cl,TP,1.0
ClCc1ccc(cc1)F,FP,0.5714285714285714
OC1C2OC2c2c(C1O)ccc1c2cccc1,TP,0.9333333333333333
CCCCCCCC(=O)O,TN,1.0
Cc1ccccc1N.Cl,TP,0.875
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,TN,1.0
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
C[C@H](c1ccccc1)O,TN,0.5
COCCOC(=O)C=C,TN,0.7
ONc1ccc(c(c1)Cl)Cl,FP,0.6666666666666666
OCc1ccc(cc1[N+](=O)[O-])N,TP,0.7692307692307693
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,FP,0.75
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,TP,0.8125
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,TN,1.0
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,TP,0.9230769230769231
CCCCCCCC(=O)Nc1snc2c1cccc2,TN,0.7647058823529411
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,FP,0.5652173913043478
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP,0.7857142857142857
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,TN,0.6363636363636364
O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN,0.8
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],FP,0.5238095238095238
CNN=NC,NA,1.0
CC(NC(C)C)C,TN,0.3333333333333333
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,TP,0.75
Nc1ccc2c(c1)s[nH]c2=O,FP,0.6
ClC(C1=C(Cl)C(=O)OC1)Cl,TP,0.5
CCOCCOC(=O)/C=C/c1ccc(cc1)OC,TN,1.0
CCOc1cccc2c1nccc2,FP,0.5714285714285714
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,TP,0.75
O=C(C(=O)c1ccccc1)c1ccccc1,TN,0.5
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP,0.5263157894736842
CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,TN,0.3684210526315789
Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN,1.0
NC(C(=O)O)C(C)C,TN,0.375
Nc1ccccn1,FP,0.5
Cc1cc2ccccc2c2c1cc1ccccc1c2,TP,1.0
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,FP,0.6
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,TN,1.0
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.875
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],TP,1.0
CC1=CC(=O)c2c(C1=O)cccc2O,TP,0.6923076923076923
Cn1cc(cc(c1=O)Cl)C(F)(F)F,TN,0.5
Fc1ccc2c(n1)cccc2,FP,0.45454545454545453
Nc1cc([N+](=O)[O-])c(cc1F)N,TP,0.5384615384615384
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.7857142857142857
BrC[C@H]1CO1,TP,0.42857142857142855
Nc1ccc2c(n1)n1cccc(c1n2)C,TP,0.6111111111111112
O=NN(Cc1cccc(c1)OC)C,TP,0.6153846153846154
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,NA,0.21739130434782608
CO/N=C(\c1ccccc1CO)/C(=O)NC,TN,0.5909090909090909
c1cc2ccc3c4c2c(n1)ccc4ccc3,TP,0.7272727272727273
NC(=O)C[C@H]1CO1,FN,0.25
O=C1NS(=O)(=O)c2c1scc2,TN,0.25
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP,1.0
CCC(C)(C)C,TN,0.2857142857142857
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,FP,0.8333333333333334
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,0.7931034482758621
OCC(CBr)(CBr)CBr,TP,0.6666666666666666
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,0.4375
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,TN,0.75
ClC(C(=O)C(Cl)Cl)Cl,TP,0.5
N#N=NCC(Cn1cnc2c1ncnc2Cl)O,TP,0.6666666666666666
CNC(=O)Oc1ccc(cc1)c1ccccc1,TP,0.75
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,FN,0.5185185185185185
COC(=O)C(CSCCCl)N,TP,0.42857142857142855
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,1.0
Cn1c(N)nc2c1cc1ncccc1n2,FP,0.6111111111111112
FC(Oc1ccc(cc1)N)(F)F,FP,0.5
OCNC(=O)CCl,NA,0.0
OCC#CCO,NA,0.4
CCC(=O)NCc1ccccc1,FP,0.5
Nc1ccc(c(c1)N)N=Nc1ccccc1,TP,0.9090909090909091
CC(=O)OCN([N+](=O)[O-])C,TP,0.36363636363636365
CCCCCCCCCCCCCCCCCCCC,TN,1.0
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP,0.6666666666666666
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,NA,1.0
OC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.8181818181818182
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,FN,0.44
CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,TP,0.5161290322580645
C[C@H]1CC(=O)O1,FN,0.36363636363636365
Fc1ccc2c(c1)sc(n2)O,FP,0.5
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,TP,0.782608695652174
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,TN,1.0
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,TP,0.8888888888888888
ONc1ncnc2c1ncn2C,TP,0.6153846153846154
CNS(=O)(=O)c1ccc(cc1)N,FP,0.5454545454545454
Nc1ccc(cc1Cl)NOS(=O)(=O)O,TP,0.5294117647058824
CCC=O,TN,0.3333333333333333
CNC1Cc2cccc3c2c(C1)ccc3.Cl,TP,0.9090909090909091
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,TP,0.7777777777777778
Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,FP,0.8125
CSCCC=O,TN,0.25
CC(c1ccc(cc1)NC(=O)N)C,TN,0.6153846153846154
OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,NA,0.0
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,NA,0.5185185185185185
CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.625
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,TP,1.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,1.0
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,TN,0.46875
Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,TP,1.0
N#Cc1cc(c2ccncc2)c(nc1O)C,TN,0.5555555555555556
O1CCOCCOc2c(OCCOCC1)cccc2,TN,0.4
CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.7619047619047619
C=C1CC(=O)O1,TN,0.3
Cc1cccc(c1)c1nc2c(o1)cccc2,TN,0.9285714285714286
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,0.5581395348837209
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.8888888888888888
CCOP(=S)(SCSC(C)(C)C)OCC,TN,0.5454545454545454
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,TN,0.7916666666666666
CC(N(C(C)C)N)C,NA,0.3333333333333333
OCc1c(N)cccc1[N+](=O)[O-],TN,0.8181818181818182
[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.8461538461538461
FC(C(Cl)(Cl)F)(Cl)Cl,NA,0.0
CC1CCCC1,TN,0.6
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.6363636363636364
O=C1C=C(O)c2c(C1=O)cccc2,FP,1.0
O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,TP,0.38461538461538464
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP,0.8
CC(OC[C@@H]1OC1)C,TP,0.5
CCNc1cccc(c1)O,FN,0.6
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.5384615384615384
CC(=O)Nc1cccc(c1C(=O)O)N,TP,0.5
CCNCC,TN,0.5
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP,0.5714285714285714
ClCCN(CCCl)C,FN,0.6666666666666666
N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,TN,0.47368421052631576
ClNc1nc(NCl)nc(n1)NCl,NA,0.0
NC(=O)c1ccccc1C(=O)N,TN,0.7142857142857143
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,FP,0.6923076923076923
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,TN,0.65
Cc1cc(N)c(cc1C)C,TP,0.5555555555555556
Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,NA,1.0
c1ccc2c(c1)cncc2,FP,0.8888888888888888
OC(c1ccccc1)CN=N#N,TP,0.38461538461538464
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,NA,1.0
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,TP,0.625
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,TP,0.6666666666666666
c1ccc2c(n1)cnnc2,TN,0.5384615384615384
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,FP,0.7391304347826086
Oc1cccc2c1cccn2,FN,0.75
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,0.78125
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,TN,0.55
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN,0.9230769230769231
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN,0.5714285714285714
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,TP,0.625
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,TN,0.6
O=C(C1OC1)NCc1ccccc1,TP,1.0
CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,FP,0.3055555555555556
COC(=O)C12OC2(C)C(OC1=O)C,TP,0.6428571428571429
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.7
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,TP,1.0
CC(=O)Nc1ccccc1C,FN,0.6153846153846154
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,TP,1.0
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,TP,0.7666666666666667
Cn1cccc1,TN,0.5
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,TP,0.6111111111111112
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,TN,0.5161290322580645
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,0.9473684210526315
BrC(C#N)Br,NA,0.0
Fc1cc2cccnc2c2c1cccc2,TP,0.8461538461538461
COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],FP,0.55
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,TP,1.0
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,NA,0.5833333333333334
Oc1nc2NC(C(n2c(=O)n1)O)(C)C,TN,0.3157894736842105
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,TP,0.5263157894736842
OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,TN,1.0
BrCc1c2ccccc2c(c2c1cccc2)C,TP,0.7272727272727273
OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,FP,1.0
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP,0.8
O=C1NC(=O)c2c1cccc2,TN,0.4166666666666667
O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN,1.0
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,0.3157894736842105
CCCCCN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,TN,0.6875
NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,TP,0.5
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN,1.0
CC(=O)c1ccc2c(c1)cccc2,FP,0.6666666666666666
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,FP,0.6875
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,FP,0.75
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,TN,0.55
O=NN(c1ccncc1)C,TN,0.5
COc1cc(N)c(cc1N)OC,FN,0.625
Nc1ccc(c(c1)N)[N+](=O)[O-],TP,1.0
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,NA,0.0
O=NN(CCN(C)C)C,TP,0.5
Cc1ccc(c(c1)C)O,FN,0.6363636363636364
COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,FP,0.3157894736842105
[O-][Cl](=O)(=O)=O,NA,0.0
CC(=O)c1cccc(c1)[N+](=O)[O-],TP,0.6428571428571429
OCC1OC(CC1O)n1cc(I)c(nc1=O)N,TN,0.6190476190476191
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,TN,0.6
ClCCOC(=O)Cl,FP,0.2857142857142857
NS(=O)(=O)c1cccc2c1nccc2,FP,0.5555555555555556
CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,TN,0.6875
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,TN,0.3333333333333333
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,TN,0.48148148148148145
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,TP,0.7368421052631579
CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,TP,1.0
CNC(=O)NO,TN,0.42857142857142855
[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,TP,0.4583333333333333
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,TP,0.9523809523809523
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,TP,0.7727272727272727
COCC(=O)Nc1c(C)cccc1C,TN,0.4444444444444444
CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP,0.4166666666666667
O=NN1CCN([C@H](C1)C)N=O,TP,0.75
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,TP,0.7058823529411765
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP,0.9
Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,TN,0.2857142857142857
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,TN,0.6428571428571429
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,TN,0.7619047619047619
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,NA,1.0
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP,1.0
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,TN,1.0
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,TP,0.68
N=C(Nc1ccccc1)Nc1ccccc1,TP,0.25
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.8947368421052632
CC(C(=O)Nc1ccccc1)C,TN,0.5
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,0.64
CNC(=O)CSP(=S)(OC)OC,FN,0.5714285714285714
O1C2C1c1cscc1-c1c2csc1,TP,1.0
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,TP,1.0
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,TP,0.8
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,TN,1.0
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP,1.0
O=Cc1ccccc1,TN,0.625
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,FP,0.7777777777777778
Nc1ccc2c(c1C(C)(C)C)cccc2,FP,0.5333333333333333
c1ccc(cc1)N(c1ccccc1)c1ccccc1,FP,0.3333333333333333
ClCC(=C)Cl,NA,0.0
N#CC(O)(C)C,NA,0.375
CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,TN,0.3333333333333333
OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,TN,1.0
Cc1ccc(c(c1)C)N,TP,0.7
CC1=NNC(=O)N(C1)N,NA,0.25
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,TP,0.6086956521739131
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,TN,0.7857142857142857
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,TP,0.5652173913043478
CNC(=O)N(c1nc2c(s1)cccc2)C,TN,0.29411764705882354
O=C1CCCN1c1ncc(s1)[N+](=O)[O-],TP,0.4
NCC(=O)Nc1ccccc1,FN,0.8888888888888888
CC(=C)C(=O)OCCO,TN,0.7777777777777778
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,TN,0.42857142857142855
NNc1nncc2c1cccc2,TP,0.7
O=C=NC1CCCCC1,TN,0.375
CC(C(=O)OC)CN=N#N,FN,0.25
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP,0.6842105263157895
CC/C=C/[C@H](C=O)CC,TN,0.2727272727272727
C=CC(=C)C,TN,0.2727272727272727
CC([N+](=O)[O-])(Cl)C,TP,0.25
N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,TN,0.35
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,TP,1.0
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,FN,0.8461538461538461
ClCCOCCCl,TP,0.3
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,FN,1.0
C/C=C/C=C/C=O,TP,1.0
COC(=O)C1OC1c1ccccc1,FN,0.6153846153846154
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],TP,1.0
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN,0.6190476190476191
Cc1ccc2c(c1)c(N)sn2,TP,0.4666666666666667
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP,0.8
Cc1nsc(c1)N.Cl,NA,0.875
C/C=C/Cl,TP,0.2857142857142857
OCC(C(C(C1SCCN1N=O)O)O)O,TN,1.0
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,FP,0.6666666666666666
OCc1ccc(cc1)Cl,TN,0.4444444444444444
CCNC(=N)N([N+](=O)[O-])N=O,TP,0.375
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,TN,0.5333333333333333
OCCNc1ccc(cc1[N+](=O)[O-])N,TP,0.6875
COC(=O)C(Cl)Cl,FN,0.375
OC(=O)O.[K+].[K+],TN,0.6666666666666666
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP,0.85
[O-][N+](=O)c1cccc2c1nsc2,TP,0.5
BrC(C(Br)(Br)Br)Br,NA,0.0
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP,1.0
CN(CCN(c1ccccn1)Cc1ccccc1)C,TN,0.7777777777777778
OC[C@H]1CO1,TP,0.7142857142857143
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.5333333333333333
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,TN,0.9
OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,TN,0.75
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP,1.0
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,TN,0.65
Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.8947368421052632
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,TN,0.5294117647058824
CCOC(=O)[C@H](Br)C,FN,1.0
c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,TP,1.0
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,FN,1.0
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,TP,0.6666666666666666
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,TP,1.0
CCCCCCCCCCC,TN,1.0
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,TP,0.7272727272727273
FC[C@H]1CO1,TP,0.3333333333333333
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,TN,1.0
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,FP,0.6666666666666666
OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,TN,0.9473684210526315
Oc1ccccc1Cl,TN,0.6666666666666666
[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],TP,0.46153846153846156
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,TN,1.0
Nc1cccc(c1)Cl,FP,0.75
CSCC(C(=O)O)NC(=O)C(SC)(C)C,TN,0.7142857142857143
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],TP,0.9166666666666666
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.65
[O-]Cl.[Na+],NA,0.0
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,FN,1.0
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],TP,0.7692307692307693
NC(=S)N,TN,0.4
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,TN,1.0
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.8235294117647058
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,TP,0.8648648648648649
CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,TN,0.42105263157894735
ClCCN(C)C,TP,0.6666666666666666
COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,TN,0.42105263157894735
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],TP,1.0
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,FP,1.0
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,TN,0.4642857142857143
Cc1cc(=O)[nH]o1,NA,0.0
Nc1scc(n1)c1cccnc1,FP,0.5
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,TN,0.6521739130434783
Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,TN,0.5
Cc1ccc2c(c1)cc1c(c2)cccc1,TP,0.8888888888888888
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,FP,0.8125
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,TP,1.0
c1ncn[nH]1,TN,0.2857142857142857
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,0.8888888888888888
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,TP,0.9
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],TP,0.5
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,TP,0.5
Clc1ccc(cc1)S(=O)O,TN,0.375
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,TP,0.5882352941176471
CCC(CO)(CO)CO,TN,0.3333333333333333
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,TN,0.48148148148148145
CCN(c1ccc(cc1)[N+]#N)CC,TP,0.5
[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,FP,1.0
O=C1C=Cc2c3c1cccc3ccc2,TP,0.7272727272727273
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,0.9464285714285714
ONc1ccc2-c3c(Cc2c1)cccc3,FN,0.5454545454545454
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,0.30612244897959184
CC(Cl)Cl,NA,0.25
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,TN,1.0
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN,1.0
O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,FP,0.9
O=C(c1ccc(cc1)Cl)NCOC(=O)C,FP,0.5333333333333333
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP,0.9
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN,1.0
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],TN,1.0
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,FP,1.0
Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,TN,0.4666666666666667
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,TP,0.7058823529411765
[O-][N+](=O)c1cccc2c1oc1c2cccc1,TP,0.7142857142857143
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,TP,0.5384615384615384
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,TP,0.7777777777777778
ClC[Si](C=C)(C)C,NA,0.0
OC(=O)C(CCS(=O)(=N)C)N,TN,1.0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN,0.9166666666666666
[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],FN,1.0
NCCN,TP,0.5
CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,TN,0.6923076923076923
N1CCN(CC1)c1ccccc1,FP,0.4444444444444444
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,FP,0.5384615384615384
[O-][N+](=O)c1ccc(c(c1)C)N,TP,0.75
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,TN,0.8
CC(Cl)C,TP,0.3333333333333333
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,TP,0.4186046511627907
Nc1ccc(cc1)/C=C/c1cccc(c1)N,TP,0.875
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],TN,0.5652173913043478
[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,TP,0.42105263157894735
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,TP,0.8181818181818182
ClCCN(CCCl)CCCl,FP,0.5
CCOC(=O)c1cccc2c1nccc2,TN,0.6666666666666666
[O-][N+](=O)c1ccc2c(c1)CCN2,TP,0.7692307692307693
OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,FP,0.4444444444444444
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.7692307692307693
O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN,1.0
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN,0.7647058823529411
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,TP,0.7222222222222222
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,TN,0.68
O=C(N(C)C)Nc1ccc(cc1)C(C)C,FN,0.7142857142857143
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,TP,0.631578947368421
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8571428571428571
CCCCCN,TN,1.0
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,TN,0.3181818181818182
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,NA,0.3
CC(C(=O)N(Cc1ccccc1)C)Br,FP,0.5
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],TP,0.8571428571428571
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN,0.8947368421052632
COc1ccc2c(c1)ccc(c2)CCC(=O)C,FP,0.5263157894736842
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],TP,1.0
[O-][N+](=O)c1ccccc1C(=O)O,TP,0.6666666666666666
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9444444444444444
O=Cc1ccccc1Cl,TN,0.7
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],TN,1.0
Nc1ccccc1O,TP,0.6666666666666666
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,TN,1.0
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,FP,0.5294117647058824
c1ccc(cc1)Nc1ccc2c(c1)cccc2,FP,1.0
OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,FP,0.7777777777777778
OC(=O)/C=C\C(=O)O.[Na+].[Na+],TN,0.75
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP,0.9
CC(COC(=O)CCCCC(=O)OCC(C)C)C,TN,0.5
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,TN,1.0
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP,0.9230769230769231
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],TP,0.8181818181818182
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,TP,0.5714285714285714
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,FN,0.375
COC(=O)C(Cc1ccc(cc1)Cl)N,TN,0.3157894736842105
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,TP,0.8235294117647058
COP(=S)(SCC(=O)N(C=O)C)OC,TN,0.4117647058823529
COc1ccc(c(c1)O)C(=O)c1ccccc1O,TP,0.9230769230769231
CC(=CC1C(C1(C)C)C(=O)O)C,TN,1.0
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,TP,1.0
Nc1[nH]ccc2-c1c1ccccc1n2,TP,0.4666666666666667
[O-][N+](=O)c1ccccc1N,FP,0.8888888888888888
O=C(C(C)C)Nc1snc2c1cccc2,TN,0.6666666666666666
C/C=C\C=C,FP,0.4
CCCCCCCCCCCCCCCCCCO,TN,1.0
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.7083333333333334
OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,NA,1.0
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,FN,0.625
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,NA,0.2647058823529412
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,TN,0.8571428571428571
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,TP,1.0
CCCC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.7222222222222222
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,TP,0.5555555555555556
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,TP,0.4166666666666667
Nc1c(C)cccc1N,TP,0.6666666666666666
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,TN,0.6363636363636364
c1ccc(cc1)Nc1ccccc1,FP,1.0
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,TP,0.8
ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP,1.0
CCc1cccc2c1nccc2,TP,0.6153846153846154
[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,TP,0.8235294117647058
Oc1ccc2c(c1)cccn2,FP,0.8181818181818182
CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)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)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,TN,1.0
Sc1ccc(cc1)[N+](=O)[O-],TP,0.625
Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,FP,0.7272727272727273
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,1.0
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,TN,1.0
OC(=O)[C@@H]1CSCN1,TN,0.2727272727272727
N1CC1,FN,1.0
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,TP,1.0
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,TP,1.0
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,TP,0.6666666666666666
COc1ccc(cc1)CCC1OC1,TP,1.0
CN(CC[C@H](c1ccccn1)c1ccccc1)C,TN,0.8125
CCOP(=O)(SCCN(C(C)C)C(C)C)C,NA,0.0
[O-][n+]1cccc2c1cccc2,FP,0.5384615384615384
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP,0.8888888888888888
OCC([N+](=O)[O-])(CO)Br,TN,0.3
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN,0.6
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,TN,1.0
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,TN,0.6538461538461539
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,FP,0.9444444444444444
CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,NA,1.0
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,TN,0.6666666666666666
COc1c2cc3OCOc3cc2nc2c1cco2,TP,0.875
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,TP,1.0
[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,TN,0.6666666666666666
BrC(=C)C=O,TP,0.3333333333333333
O=CC1C=COC=C1,NA,0.2222222222222222
[O-]P([O-])[O-].[K+].[K+].[K+],NA,0.0
NCCNCC,FP,0.6666666666666666
CN1CCNCC1,TN,0.6
CCOC1=CC(=O)C(=CC1=O)NC(=O)C,FN,0.2777777777777778
c1ccc2c(n1)c1[nH]ccc1cc2,FP,0.8571428571428571
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,TN,0.4074074074074074
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],TP,0.7894736842105263
BrC(Br)Br,NA,0.0
ONc1ccccc1c1ccccc1,TP,0.6666666666666666
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,TP,0.8823529411764706
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,TP,0.8181818181818182
CC(Nc1nc(N)nc(n1)Cl)C,TN,0.8
O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,TN,0.47058823529411764
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,TN,0.45454545454545453
CCOC(=O)CC(C)C,TN,0.5454545454545454
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,TP,0.631578947368421
CCCCN1C2C1c1ccccc1-c1c2cccc1,TP,1.0
C[C@H](CN)O,FN,0.42857142857142855
CCCO,TN,0.5
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],TN,0.9411764705882353
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,TN,0.75
Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.875
CCCCNCC,TN,0.7142857142857143
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,TN,1.0
COc1nsc2c1cc(OC[C@H]1CO1)cc2,TP,1.0
Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,0.8181818181818182
OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,TP,0.4186046511627907
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,TN,0.9545454545454546
CC1=Nc2c(C1(C)C)cccc2,NA,0.0
ICI,NA,0.0
Nc1nc2-c3cccnc3CCc2s1,TP,0.6111111111111112
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,TP,0.6470588235294118
CC(=O)Oc1cccc2c1nccc2,FP,0.5333333333333333
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,TP,0.9166666666666666
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,TP,0.8181818181818182
CC(=O)OCCOCCOCCOC(=O)C,TP,0.7777777777777778
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,TP,0.6363636363636364
NC(C(=O)O)CN=N#N,TP,0.5454545454545454
N#Cc1ccc(cc1)C,TN,0.7777777777777778
COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP,0.7916666666666666
OCCN1CN(CCO)CN(C1)CCO,FN,0.5
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,TP,0.9523809523809523
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,TP,0.8461538461538461
Clc1cccc2c1oc1c2cccc1,FP,0.6666666666666666
Nc1ccc2c(n1)[nH]c1c2cccc1,TP,0.625
CCCCN(CCO)N=O,TP,0.7
OC(=O)c1cccc2c1snn2,FN,0.5333333333333333
O=Nc1cc2OCOc2cc1O,FN,0.4166666666666667
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,1.0
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,TP,0.9047619047619048
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,TP,0.75
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,TN,1.0
CN(N=Nc1ccc(cc1)Cl)C,TP,1.0
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.7222222222222222
O=Nc1ccc(cc1C)OP(=S)(OC)OC,TP,0.5
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],TP,1.0
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,TN,0.7142857142857143
ONc1cccc(c1C)C,TP,0.7
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.7777777777777778
BrCCOC(=O)CC(C(=O)OCCBr)O,TP,0.6363636363636364
COc1cc(/N=N/c2ccccc2)ccc1N,TP,1.0
OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,TN,0.5
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,0.41025641025641024
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,0.68
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,TN,0.7096774193548387
CCc1ccc(cc1)[N+](=O)[O-],FP,0.75
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,FN,0.7083333333333334
CC(=O)Oc1ccccc1C(=O)O,TN,0.46153846153846156
CCCCN(C[C@@H](CCO)O)N=O,TP,0.7142857142857143
BrCC(=O)NCc1ccccc1,TP,0.5
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,TP,0.7727272727272727
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,0.8113207547169812
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP,0.7692307692307693
[O-][N+](=O)c1ccc2c(c1)cns2,TP,0.5714285714285714
CNC(=S)N(C)C,NA,0.42857142857142855
O=C1C(=O)C2(C(C1CC2)(C)C)C,NA,1.0
[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],TN,0.5
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,TN,0.53125
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,TN,0.2222222222222222
ClCCCl,NA,0.25
CN.Cl,NA,0.6666666666666666
Cc1c(C)ccc(c1C)C,FP,0.8
C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,FP,0.4375
CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,TN,0.4117647058823529
CNC(=O)c1cccnc1S(=O)(=O)N,TN,0.625
O1Cc2c(C1)cccc2,FN,0.6666666666666666
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,FN,1.0
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,FP,0.47058823529411764
CCOC(=O)CC(=O)CCl,TN,0.5833333333333334
c1ccc(nc1)c1cccnc1,TP,0.6363636363636364
Oc1cccc(c1)Cl,TN,0.75
Clc1ccc2c(c1)cc1c(c2)cccc1,FN,0.875
COc1ccc2c(c1)nc([nH]2)N,FP,0.6428571428571429
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,TP,1.0
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.75
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,FP,0.5769230769230769
OC1C(O)C=Cc2c1cccn2,FP,0.5333333333333333
CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,TP,0.47619047619047616
CCCCOB(OCCCC)OCCCC,TN,0.375
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,TN,1.0
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,TP,0.8
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,TN,0.631578947368421
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP,0.9333333333333333
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,NA,0.6666666666666666
CC[Si](CC)(Cl)Cl,NA,0.0
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN,0.5789473684210527
Nc1cccc2c1C(=O)c1ccccc1C2=O,TP,1.0
OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,FN,0.7142857142857143
COC(=O)c1ccccc1N,TN,0.6153846153846154
COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,NA,0.21739130434782608
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN,1.0
O=C1C=C(O)c2c(C1=O)cccc2,FP,1.0
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,TN,1.0
[O-][n+]1cnc2c(c1N)[nH]cn2,TP,1.0
CC(CCOC(=O)C)C,TN,0.5454545454545454
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,TP,0.42857142857142855
O=Nc1c(C)n(n(c1=O)c1ccccc1)C,FN,0.47058823529411764
O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,TN,0.38461538461538464
Cc1ccc2c(c1)c(C)c1c(c2)cccc1,TP,0.8
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,TP,0.8181818181818182
c1ccc2c(c1)c1ccccc1c1c2cccc1,TP,0.75
COc1nncc2c1ccnc2,TN,0.7142857142857143
ONc1cccc2c1cccc2,TP,0.6666666666666666
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,TN,0.7
CC12OOC2(C)Oc2c1ccc1c2nccc1,FP,0.47368421052631576
O=NN(C(=O)C)C,TP,0.3
CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,NA,0.0
CCOS(=O)(=O)c1ccccc1,TP,0.6363636363636364
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,TN,0.5263157894736842
Nc1cccc2c1snc2Cl,TP,0.6
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.75
[O-][n+]1ncc2c(c1)nccc2,TN,0.6923076923076923
OCCCCN(N=O)CC,TP,0.7272727272727273
CC/C=C/1\OC(=O)c2c1cccc2,FN,0.4166666666666667
CCCCOC(=O)/C=C\C(=O)OCCCC,TN,0.7
CC1c2ccccc2-c2c1cccc2,TP,0.7
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,0.6666666666666666
CC(C(=O)N(c1ccc(cc1)Cl)O)C,FN,0.6153846153846154
ClC=C(Cl)Cl,NA,0.0
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,TN,0.5652173913043478
C[C@H](CO)Cl,TP,1.0
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,TP,0.6875
N#N=NCC(C(C(C(CO)O)O)O)O,TP,0.6363636363636364
Oc1c2ccccc2cc2c1ccc(c2O)O,FN,0.5833333333333334
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,TP,0.6666666666666666
CC(c1ccccc1)Br,TN,0.4444444444444444
CNc1ccc(cc1)N=Nc1ccccc1,FN,1.0
Clc1ccc(c(c1)N)Cl,FP,0.6666666666666666
C1CN1c1nc(nc(n1)N1CC1)N1CC1,NA,0.3333333333333333
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,FP,0.36666666666666664
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,TP,0.75
Brc1ccc(cc1)c1ccccc1,TN,0.8571428571428571
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,0.7428571428571429
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,TN,1.0
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,TN,0.7272727272727273
Nc1cccc2c1cccc2N,TP,1.0
Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,TN,0.8571428571428571
Cc1ccc(cc1)C(O)(C)C,FP,0.42857142857142855
OC(=O)CBr,NA,0.0
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,TN,0.7619047619047619
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN,0.5789473684210527
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.7777777777777778
ONC(=O)c1ccc(c(c1)O)O,TP,0.5454545454545454
Oc1ccc(cc1)c1ccccc1,TP,0.8571428571428571
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,TP,0.5652173913043478
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,TN,0.5454545454545454
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,TP,0.8181818181818182
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,TN,0.45454545454545453
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP,1.0
C=CCN(CC=C)CC=C,TN,0.3333333333333333
C[C@@H](c1ccccc1)Br,TN,0.4444444444444444
c1ccc2c(c1)cc1c(c2)cccc1,TP,1.0
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
CCCNCCC,TN,0.5
CCCOC(=O)NCCC[NH+](C)C.[Cl-],NA,0.0
Oc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,1.0
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,NA,0.7222222222222222
c1cc2ccc3c4c2c(c1)cnc4ccc3,TP,0.7272727272727273
Nc1cc2ccccc2c2c1cccc2,TP,1.0
O=Nc1ccc(cc1)c1ccccc1,TP,0.875
Nc1cccc2c1nc1CCCCc1c2,TP,0.42105263157894735
O=Nc1cccc(c1C)[N+](=O)[O-],FP,0.5384615384615384
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,TP,0.9375
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,FP,0.7777777777777778
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN,0.7692307692307693
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP,0.9
O=C(C1(C)OC1)Nc1ccccc1,TP,1.0
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,TN,0.9583333333333334
OCC(CBr)(CBr)CO,TP,0.6666666666666666
BrCCBr,TP,0.25
[O-][N+](=O)c1ccc(o1)CNCCO,TP,0.3684210526315789
OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,TN,0.25
CCCN(C(=O)SCc1ccccc1)CCC,FP,0.25
OCCSN=O,NA,0.25
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.85
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,TP,0.45454545454545453
CCCCCCNCCCCCC,TN,1.0
N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,TN,0.42857142857142855
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,TP,0.7647058823529411
ClCCCC(=O)N(c1snc2c1cccc2)CC,FP,0.7368421052631579
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,TP,1.0
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.8888888888888888
O=Nc1cccc(c1)c1ccccc1,TP,1.0
O=NN(Cc1cccc(c1)C(F)(F)F)C,TP,0.6666666666666666
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.7727272727272727
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,FP,0.5625
SCc1ccccc1,TN,0.42857142857142855
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,TP,0.5333333333333333
OCc1ccccc1,TN,0.5714285714285714
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,TP,0.875
OC(CN=[N+]=[N-])CN=[N+]=[N-],TP,0.5555555555555556
CC(=N)S,NA,0.0
Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,FN,0.45454545454545453
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,0.68
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,TP,0.9444444444444444
CC(C(=O)N)Br,TP,1.0
O=Nc1ccccc1c1ccccc1,TP,0.8888888888888888
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
Sc1nc2c([nH]1)cccc2,FP,0.375
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,TN,0.7777777777777778
O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,TP,0.8666666666666667
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,FP,0.3181818181818182
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.95
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,FP,0.5
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,0.972972972972973
CCC/C=C(\C=O)/CC,TN,1.0
CC(=O)Nc1ccnc2c1cccc2,TN,0.8
ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,TP,1.0
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,TN,1.0
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,FP,0.7
COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,TN,1.0
Brc1ccccc1,TN,0.5714285714285714
ClCc1c2ccccc2c(c2c1cccc2)Cl,TP,0.6666666666666666
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,TN,0.7083333333333334
OCCc1ccc(cc1)N(C)C,TP,0.5
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,TP,0.4166666666666667
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,TP,0.8
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,FP,0.5833333333333334
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.6666666666666666
Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,TP,1.0
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,TN,1.0
N#N=NCC(Cn1cnc2c1ncnc2SC)O,TP,0.5909090909090909
CCCC(=O)OCC,TN,0.6363636363636364
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,TN,0.9565217391304348
CCc1ccccc1[N+](=O)[O-],TN,0.6153846153846154
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP,0.3181818181818182
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,NA,1.0
CC(=O)Nc1ccc(cc1)Sc1ccccc1,TP,0.7
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN,1.0
Nc1cc(cc(c1O)Cl)[N+](=O)[O-],TP,0.9230769230769231
Clc1ccc2c(c1)cccn2,TP,0.5833333333333334
[N-]=[N+]=C1C=NC(=O)NC1=O,NA,0.5384615384615384
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,FP,1.0
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,TP,0.4583333333333333
N#N=Nc1nc2c([nH]1)cccc2,TP,0.5833333333333334
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,TN,0.6842105263157895
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,TP,1.0
Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,FP,0.9090909090909091
CCN(C(=O)c1cccc(c1)C)CC,TN,0.4
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,FN,0.5833333333333334
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,TP,1.0
OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,TN,1.0
SCCc1cnccn1,TN,0.5
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,FN,0.3076923076923077
Cc1cccc(c1)N.Cl,FP,0.8888888888888888
NC(=O)c1ccccc1C(F)(F)F,FN,0.5833333333333334
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],TP,1.0
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,TP,0.7
CC(C(=O)Nc1ccccc1)Br,FN,1.0
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.625
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,TP,0.36363636363636365
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,TP,1.0
COc1nsc2c1cccc2OCC1CO1,TP,1.0
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,TP,0.7857142857142857
c1ccc2c(c1)c1ccccc1cc2,TP,1.0
COc1cccc(c1)/C=C/c1ccc(cc1)N,TP,0.8333333333333334
C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,NA,0.0
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,TP,0.9565217391304348
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,TN,0.48148148148148145
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,TP,1.0
O[C@H]1C=CC=C[C@@H]1O,TP,1.0
NC(=O)Nc1nc(C)nc(n1)C(=O)C,TN,0.2777777777777778
Clc1nncc2c1cccc2,TN,0.6666666666666666
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,TN,0.7037037037037037
[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,TP,0.5
Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP,1.0
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,TP,0.6111111111111112
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,FP,1.0
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,TN,0.9333333333333333
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,TN,1.0
Nc1ccc(cc1)Oc1ccc(cc1)N,TP,0.8571428571428571
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,1.0
CC(=O)CC(=O)C,TN,0.4444444444444444
C=COCC(F)(F)F,NA,0.25
Cn1ccnc1S,FP,0.25
CCCN(N=O)CCC,TP,0.75
CCCn1c(OCCC)nc2c(c1=O)cccc2,TN,0.7
OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,TN,1.0
O=C(c1ccccc1)C(=O)C,TN,0.4444444444444444
Nc1nnc(s1)S,NA,0.0
OC(=O)c1cc2ccccc2cc1O,FP,0.5
Cc1ccnc2c1cccc2,FN,0.75
CC(=O)C(Cl)(Cl)Cl,FN,0.375
Nc1nc2c(n1C)ccc1c2cccn1,TP,0.75
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,TN,1.0
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,NA,0.0
NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN,0.4642857142857143
OCC1CC(C(O1)n1cnc2c1ncnc2N)O,FN,1.0
Nc1cccc2-c3c(Cc12)cccc3,TP,0.6666666666666666
[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP,0.7368421052631579
OCCBr,TP,0.2857142857142857
Nc1ccc(c(c1C)N)N=Nc1ccccc1,TP,1.0
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,TN,0.6153846153846154
Cn1c(N)nc2c1c1cccnc1cc2,TP,0.5789473684210527
O=NN(C(=O)c1c(NC)ncn1C)C,TP,0.5789473684210527
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,FP,0.7142857142857143
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP,1.0
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],TN,0.9230769230769231
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,FP,0.5789473684210527
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,TP,0.7272727272727273
N[C@@H](C(=O)O)CS,FN,0.4444444444444444
CCCC[C@H](C=O)CC,TN,0.5
CC/C=C/C=C/C=C/C=C/C=C/OC,TP,0.5454545454545454
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],FP,1.0
S(Cc1ccccc1)Cc1ccccc1,TN,0.4444444444444444
Clc1ccc(cc1)C(=O)Cl,FP,0.8
CCOC(=O)c1ccccc1C(=O)OCC,TN,0.5833333333333334
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,TN,0.6521739130434783
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP,0.5882352941176471
Clc1c2ccccc2cc2c1cccc2,TP,0.875
ClC(C(C(F)(F)F)(F)F)Cl,NA,0.2727272727272727
CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.4166666666666667
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,TN,0.6111111111111112
O=NN(CC(=O)C)C[C@H](O)C,TP,0.5
[CH2-][N+](=O)[O-],TN,0.2857142857142857
OC(=O)C(c1cccc(c1)Oc1ccccc1)O,TN,0.42857142857142855
COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,TP,0.6470588235294118
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,FP,0.391304347826087
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,TP,0.7333333333333333
CC(=O)[C@H](O)C,TN,0.2857142857142857
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,FP,0.75
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,NA,0.2857142857142857
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,TP,0.7
OCC1CC1,TN,0.5714285714285714
Clc1cc(N)c(c(c1)Cl)O,TN,0.5
N[C@@H]1CC[C@H](CC1)N,TN,0.75
[O-][N+](=O)c1cccc(c1C)C,TP,0.7272727272727273
COc1cccc(c1O)C=O,TN,0.5833333333333334
O=C=S,NA,0.0
c1ccc(cc1)/C=N/c1snc2c1cccc2,FP,0.8
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN,1.0
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,TN,0.6521739130434783
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,0.2857142857142857
NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,NA,0.8333333333333334
[O-]S(=O)(=O)[O-].[Fe+2],TN,0.8
COC(=O)C1=C(CC)C(OC1=O)C,TP,1.0
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,TN,0.75
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,0.95
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,TN,0.5333333333333333
CCCCCCCC(=O)Cl,FN,0.5555555555555556
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,TN,0.4857142857142857
Nc1cnc2c(c1)c1ccccc1cc2,TP,0.6923076923076923
OP(O)O,NA,0.0
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,FP,1.0
Clc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.6666666666666666
OC1=CC(=O)C1=O,TN,0.8
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,NA,0.0
O=C1CSC(=S)N1,NA,0.0
CCCCCCc1ccc(cc1O)O,TN,0.6923076923076923
c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,TP,0.75
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,0.9
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,TN,0.75
ClC(=O)CCc1ccccc1,FN,0.36363636363636365
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,FP,0.75
CCCCCNc1snc2c1cccc2,TN,0.9285714285714286
CC(=O)Nc1ccc2c(n1)cccc2,FP,0.47058823529411764
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.5833333333333334
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,TN,1.0
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,TP,0.8
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP,0.8571428571428571
ClC[C@H]1CO1,TP,0.3333333333333333
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,0.9523809523809523
CN[C@@H]([C@H](c1ccccc1)O)C,TN,0.75
[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.6428571428571429
c1coc(c1)c1nc2c([nH]1)cccc2,FP,0.3076923076923077
CC(CCNc1snc2c1cccc2)C,TN,0.6666666666666666
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,TN,0.6666666666666666
Clc1ccc2c(c1)nc(n2C)N,FN,0.6153846153846154
Clc1cc(Cl)c2c(c1O)nccc2,FP,0.5625
NC(=O)Nc1cccc2c1nccc2,FP,0.5294117647058824
CCCN(C(=O)SCC)CCC,NA,0.6363636363636364
CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,TN,1.0
CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,NA,0.391304347826087
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,FN,0.5625
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,TN,0.7083333333333334
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,FN,0.72
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,0.8571428571428571
CCOc1ccc(cc1)NC(=O)N,TN,0.42857142857142855
Nc1ccn(c(=O)n1)CC(CN=N#N)O,TP,0.5789473684210527
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,FN,0.6190476190476191
CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,TP,0.5517241379310345
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,TP,0.7333333333333333
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,FP,0.6
COc1c(OC)c2occc2c2c1ccc(=O)o2,TN,0.6666666666666666
C1CN2CCN1CC2,TN,1.0
OCCCl,TP,0.2857142857142857
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,TN,0.4
O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,TP,0.4375
N#CC(=C(C#N)C#N)C#N,NA,0.0
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,NA,0.0
Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],TP,0.6666666666666666
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,TP,0.6666666666666666
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN,0.6875
CCOC(=O)NNc1nncc2c1cccc2,FN,0.9375
CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,TN,1.0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,TP,0.875
Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP,0.7142857142857143
ONc1ncnc2c1nc[nH]2,TP,1.0
C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,NA,0.0
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,TN,0.7441860465116279
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.7272727272727273
OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,TN,0.39285714285714285
Fc1c[nH]c(=O)[nH]c1=O,TN,0.35294117647058826
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],TP,0.6111111111111112
O/N=C/C=N/O,NA,0.0
ClC(=C1C=CC(=O)O1)Cl,TP,0.4166666666666667
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,TN,0.6842105263157895
c1cccnc1,FP,0.75
C1CC2OC2CCC2C1O2,TN,1.0
O=C1CC[C@H](N1C)c1cccnc1,TN,1.0
Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,TN,0.5
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,FN,1.0
O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,TP,0.48
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,TP,0.5833333333333334
BrC/C=C\CBr,NA,0.4
O=C/C=C/c1ccco1,TN,1.0
CCCCCON=O,TP,0.875
S1CC1,NA,1.0
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,TP,1.0
O=C1CC=C(O1)C,TN,0.3
CC1(OC1)c1ccc(cc1)Cl,TP,0.6
CCCCOCCOCCSC#N,TN,0.5454545454545454
CNC(=O)C1=NN=C([CH]1)Br,NA,0.0
CCCC[N+](=O)[O-],TN,0.875
N#Cc1cc(Br)c(c(c1)Br)O,TN,0.4
OCC(C(c1ccccc1)N=N#N)O,TP,0.35714285714285715
OCc1c(CO)cnc(c1O)C,TN,0.9090909090909091
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,TN,0.4166666666666667
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,TP,0.6111111111111112
Cc1ccc(c(c1)O)O,TN,0.6666666666666666
Cc1c(C)cccc1N,TP,0.6666666666666666
O=CC(=O)c1ccccc1,FN,0.5
CCOP(=O)(N(C)C)C#N,NA,1.0
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,TN,1.0
CN(C(=O)OCC)N=O,TP,0.5833333333333334
C=CC(=O)OCC(C)C,TN,0.5555555555555556
O=c1nc[nH]c(=O)[nH]1,TN,0.6
c1nccs1,NA,0.2222222222222222
CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,TN,0.6842105263157895
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,TN,0.7368421052631579
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,1.0
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,TP,0.6521739130434783
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN,0.6428571428571429
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,TN,0.625
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN,0.2857142857142857
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,FP,0.6153846153846154
CNC(=O)Nc1cccc(c1)C(F)(F)F,TN,0.625
OC(=O)CCCCC1SCC2C1NC(=O)N2,TN,1.0
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,TP,0.8125
CN/N=N/C,NA,1.0
c1ccc(cc1)c1nc2c(o1)cccc2,TN,0.7692307692307693
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,TP,0.6111111111111112
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,TP,0.6666666666666666
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,TP,1.0
c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,TP,0.875
Cc1ccc(c(c1)N)O,TP,0.6363636363636364
CCS(=O)(=O)c1cccnc1S(=O)(=O)N,TN,0.34615384615384615
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,TP,0.5555555555555556
O=NN1CCCCCCC1,TP,1.0
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,TN,1.0
Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],NA,0.45454545454545453
CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,TP,0.5
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,FP,0.6666666666666666
CCCCN(CCCC(=O)O)N=O,TP,0.75
FC(Br)(Cl)F,NA,0.0
OC1=NS(=O)(=O)c2c1cccc2.[Na+],NA,0.21428571428571427
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,TP,0.6666666666666666
Clc1cc(Cl)cc(c1)Cl,TN,0.6
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,NA,0.2413793103448276
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.8333333333333334
CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,FN,0.4090909090909091
O=c1cc(n(n1c1ccccc1)C)C,FP,0.5333333333333333
NCCc1c[nH]c2c1cccc2.Cl,TN,0.9166666666666666
CC(=O)CCl,TN,0.5
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,TP,1.0
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,1.0
OC(=O)[C@H](Br)Cl,NA,0.0
Nc1ccc2c(c1)cccn2,FP,0.75
[O-][N+](=O)c1ccc(o1)c1cscn1,TP,0.5882352941176471
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP,0.8125
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,FP,0.631578947368421
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,TP,0.7272727272727273
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,TN,0.7692307692307693
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],TP,0.6
CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,TP,1.0
Cc1nccc2c1[nH]c1c2cccc1,TP,0.9166666666666666
ClCc1cccnc1,FN,0.5
CC1CCc2c(C1)occ2C,NA,0.0
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.4117647058823529
CN1CCOCC1,TN,0.42857142857142855
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP,1.0
C[Si](N=N#N)(C)C,NA,0.0
COc1ccc2c(c1)nc1c(c2OC)cco1,TP,0.8235294117647058
O=Nc1ccc(cc1)Sc1ccccc1,TP,0.45454545454545453
Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,TP,0.8571428571428571
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],TP,0.9230769230769231
O=c1cn[nH]c(=O)[nH]1.NCCO,TP,0.7142857142857143
CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,TP,0.5714285714285714
Cc1ccc(c(c1)N)C,TP,0.7142857142857143
BrCC(CBr)Cl,TP,0.42857142857142855
C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,FP,1.0
OC(=O)C(CC(=O)c1ccccc1N)N,TN,0.6470588235294118
O=NN1CCOC(C1)O,TP,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,NA,0.36363636363636365
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,NA,1.0
N#CC(c1cccc(c1)Oc1ccccc1)O,TN,0.6363636363636364
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],TP,0.7894736842105263
c1ccccc1,TN,0.3333333333333333
OCCCCCl,FN,0.5714285714285714
O=CN(c1ccc2c(c1)cccc2)O,TP,0.9
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,TP,0.8888888888888888
Cc1cccc2c1cc1ccccc1c2,FP,0.8888888888888888
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,TN,1.0
O=C1C(=O)c2c3c1cccc3ccc2,FN,0.7
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,TP,0.7142857142857143
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,TN,1.0
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],FP,0.2926829268292683
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,FP,0.9285714285714286
CCCCN(CC(c1ccc(cc1)O)O)N=O,FP,0.4666666666666667
c1ccc2c(c1)snc2,FP,0.5
Nn1nnc2-c(c1O)nc1c2cccc1,TP,0.47619047619047616
COc1cc(ccc1NC(=O)C)NC(=O)C,FP,0.6
N#CCC[C@H](C#N)C,FN,0.375
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,FN,0.95
Cc1ccc(c2c1c1ccccc1[nH]2)C,TP,0.7142857142857143
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,TN,1.0
C=Cc1ccc(cc1)C,TN,0.7777777777777778
OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],TP,1.0
CC(=O)N(C)C,TN,0.2857142857142857
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,TP,1.0
CC(=O)c1ccco1,FN,0.36363636363636365
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP,0.8
CCCCCCCCCC=C,TN,1.0
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,TP,1.0
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,FP,1.0
O=NN1CCC(=O)NC1=O,TP,0.5
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,FN,0.6666666666666666
C=CC(=O)c1ccc2c(c1)OCO2,TN,0.42857142857142855
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,FP,1.0
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN,1.0
C=CC=O,TP,0.4
Fc1ccccc1,TP,0.4444444444444444
Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,TP,0.9444444444444444
NNC(=O)c1[nH]c2c(c1N)cccc2,TP,0.5263157894736842
[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,NA,0.38095238095238093
c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,TP,1.0
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP,0.8461538461538461
Oc1ccc2c(c1)cccc2S(=O)(=O)O,TN,0.6875
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,FP,0.5714285714285714
O=NN1CCC[C@@H](C1)Cl,TP,0.5555555555555556
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,FP,0.3
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,TP,0.8181818181818182
Cc1cc(ccc1N=Nc1ccccc1)N(C)C,TP,1.0
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,TP,0.6111111111111112
ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,FP,0.5555555555555556
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,FP,0.6666666666666666
ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP,0.9
CN(CCN(c1ccccc1)Cc1ccccc1)C,TN,0.5384615384615384
OCC(Cl)Cl,NA,0.0
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],TN,0.8888888888888888
C[C@@H]1O[C@H]1c1ccccc1,FP,0.5
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,TP,0.5
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,TP,0.8181818181818182
Clc1ccc2c(c1)nc([nH]2)N,TN,0.6153846153846154
CCCCN=NC(OO)(C)C,TP,0.7272727272727273
[O-][N+](=O)c1ccc2c(c1)snc2Cl,TP,0.7333333333333333
Oc1ccc(cc1O)C(C)(C)C,TN,0.5
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,TP,0.7391304347826086
c1ccc2c(n1)C1OC1C1C2O1,TN,1.0
CO/C(=C\C(=O)O)/C(=O)C(=C)C,TN,0.35714285714285715
Cc1cc2ncccc2c2c1n(C)cn2,FP,0.6470588235294118
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,TP,0.7333333333333333
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN,0.5294117647058824
COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],TN,0.5217391304347826
Cc1cc(C)nc(n1)Nc1ccccc1,TN,0.75
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,TP,0.9090909090909091
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,FN,1.0
O1C[C@@H]1c1ccccc1,TP,0.75
OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,TN,0.2692307692307692
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,TP,0.75
ClCCN(P1(=O)OCC(=O)CO1)CCCl,NA,0.0
OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,TN,0.7619047619047619
OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,TN,1.0
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,TN,1.0
OC1CC(C)(C)N(C(C1)(C)C)O,FN,0.4444444444444444
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,FP,0.8125
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,TP,0.5384615384615384
CCCCON(C(=O)c1ccccc1)OC(=O)C,TP,0.8823529411764706
Cc1cncc(n1)C,FN,0.5714285714285714
Clc1ccccn1,TP,0.5
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,FP,0.88
COP(=O)(NC(=O)C)SC,NA,1.0
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN,0.7037037037037037
ONc1ccc(cc1C(C)(C)C)c1ccccc1,TP,0.5
N#Cc1ccc(cc1)[N+](=O)[O-],FP,0.8181818181818182
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.7222222222222222
COCCOCCO,TN,0.8333333333333334
SC(=N/C=C/N=C(S)S)S,NA,0.0
Cc1ccc2c(c1)ccc(=O)o2,FP,0.6153846153846154
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,TN,0.7272727272727273
NC(=NC(=N)N)NCCc1ccccc1,TN,1.0
CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,TP,0.6666666666666666
Nc1sc2c(n1)c(Cl)ccc2,TN,0.5384615384615384
Fc1ccc(c2c1nccc2)F,TP,0.6666666666666666
C1CCC2(CC1)CO2,TN,0.625
CNP(=S)(N1CC1)N1CC1,NA,0.42857142857142855
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,0.7619047619047619
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,TP,0.8181818181818182
O=NN(Cc1ccccc1)Cc1ccccc1,FP,0.6666666666666666
CNC(=O)N(C(=O)NC)O,FP,0.5
O=C(C(Br)C)NC(C)(C)C,FP,0.4
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,TP,0.7058823529411765
CC(CC(=O)Nc1ccc(cc1)O)O,TN,0.5
N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,TP,1.0
Nc1ccc(c(c1)Cl)Cl,FP,0.6666666666666666
CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,TN,0.25806451612903225
O=Nc1nccn1C,TP,0.2777777777777778
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.9285714285714286
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP,0.7777777777777778
Cc1cccc2c1nc1c(c2)ccc2c1cccc2,FP,0.7142857142857143
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],TN,1.0
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,TN,0.5161290322580645
OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,TP,1.0
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,TP,1.0
Nc1cc(N)c(cc1N=Nc1ccccc1)C,TP,1.0
CC(=O)OCc1ccccc1[N+](=O)[O-],TN,0.6875
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,TN,0.7419354838709677
O=C(c1ccccc1)OOC(=O)c1ccccc1,TN,0.5
OC(c1c(C)cccc1[N+](=O)[O-])O,TP,0.6923076923076923
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,0.8260869565217391
CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,TN,0.2222222222222222
COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,TN,0.5
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,TN,0.64
[O-][N+](=O)C1CCCC1,FN,0.5
Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP,0.8
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,FP,0.38095238095238093
CCOc1ccccc1OCC1CNCCO1,FP,0.9285714285714286
O=CCC(C)C,TN,0.2857142857142857
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,TP,0.75
Cc1cc2-c3ccccc3Cc2cc1C,FP,0.6363636363636364
CCCC(=O)Nc1snc2c1cc(C)cc2,TN,0.7222222222222222
CC1CCCO1,FP,0.4444444444444444
CNC(=O)NC,TN,0.42857142857142855
C=Cc1ccc(cc1)[N+](=O)[O-],TP,0.7
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,FP,0.5
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,TP,0.55
CC(NC(=O)Nc1ccccc1)C,TN,0.5454545454545454
CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,TP,0.7857142857142857
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.9
Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN,1.0
COc1ccccc1O,FP,0.5
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP,0.6875
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,TP,0.7777777777777778
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,TN,0.5714285714285714
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP,0.6818181818181818
C=CC(=O)OCCN(C)C,TN,0.5
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP,1.0
c1ccc(cc1)P(c1ccccc1)c1ccccc1,NA,0.25
[O-][N+](=O)c1c(C)ccc2c1cccc2,TP,0.6428571428571429
C/C=C/c1ccc(cc1)OC,TN,0.6666666666666666
N#Cc1ccccc1C,TN,0.5454545454545454
OC(=O)COc1ccc(cc1C)Cl,TN,0.6153846153846154
[O-][N+](=O)c1ccccc1Br,TP,0.7272727272727273
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,TN,0.36363636363636365
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,TN,0.35294117647058826
CCCCCCCCCCCCOS(=O)(=O)O,TN,0.9
O=NN1CCC[C@@H]1c1cccnc1,TP,0.47368421052631576
CCCCC/C=C\C=C/C=O,FP,1.0
CC(=O)OC=C,TN,0.42857142857142855
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP,0.75
O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,TN,1.0
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP,0.7692307692307693
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,TP,0.47368421052631576
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.75
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],TP,0.8
CCCCN(CCCC)CCO,TN,0.625
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,TP,0.75
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,TN,1.0
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,TP,0.7058823529411765
CNc1ccc2c(c1C)nc(c(n2)C)C,TP,0.7333333333333333
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP,0.7222222222222222
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,TN,1.0
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],TP,0.6
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TN,0.7142857142857143
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN,1.0
CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,TP,0.5
Cc1cc2c(NC(=O)CCl)snc2cc1,TP,0.6666666666666666
O=NN(CC(=O)C)COC(=O)C,TP,0.5
O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP,0.8846153846153846
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP,0.631578947368421
C([C@@H]1OC1)Cc1ccccc1,TP,1.0
OCCN(C(=O)Nc1ccccc1)C,TN,0.6666666666666666
NC(=O)NNC(=O)N,FP,1.0
[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.8333333333333334
OC1CC2C(C1(C)CC2)(C)C,TN,1.0
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,TN,1.0
[O-][n+]1ncc2c(c1)cccn2,TN,0.6923076923076923
CCOC(=O)C=C,TN,0.625
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,TN,0.45454545454545453
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,NA,1.0
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,TP,0.55
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,TP,0.7
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],TP,0.6923076923076923
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,TN,0.32142857142857145
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,TP,0.6551724137931034
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,TN,0.5263157894736842
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,TP,0.9444444444444444
COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP,0.8095238095238095
CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP,1.0
C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,TN,0.7692307692307693
C=CC(=O)NC(CC(=O)C)(C)C,TN,0.3076923076923077
Clc1ccc(cc1)C[C@@H]1OC1,TP,1.0
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,TN,0.8
CSCC(C(=O)O)N,TN,0.45454545454545453
CC(=O)C1(CCNCC1)c1ccccc1,NA,0.21052631578947367
[O-][n+]1c[nH]c2-c(c1N)ncn2,TP,1.0
CN(N=Nc1ccc(cc1)C(=O)O)C,TN,0.9090909090909091
OCNC(=O)c1ccc(cc1)Cl,TN,0.5333333333333333
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP,0.7
Nc1ccc2c(c1)cns2,TP,0.5714285714285714
Nc1cccc2c1c1ccccc1cc2,FP,0.8888888888888888
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,TP,1.0
O=C1C=CC(=O)N1,NA,0.2857142857142857
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,TP,1.0
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP,0.7368421052631579
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.6666666666666666
COc1ccc(cc1)C1OC1C,TP,0.42857142857142855
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,TN,0.5161290322580645
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],FP,0.5333333333333333
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,TN,0.8235294117647058
c1ccc2c(c1)oc1c2cccc1,FP,0.6
CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],TN,0.9285714285714286
CCc1nn(c(c1Cl)C(=O)N)C,TN,0.5
COc1nncc2c1cncc2,TN,0.7142857142857143
Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,TP,0.8888888888888888
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.45
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,TN,0.2857142857142857
N#CCc1ccc(cc1)Cl,TN,0.5555555555555556
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,TP,0.5384615384615384
COCCN(c1c(C)cccc1C)C(=O)CCl,TN,0.47368421052631576
O=CNc1ccccc1,FP,0.5
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,FP,0.8235294117647058
CCCc1ccc2c(c1)OCO2,TN,0.5
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,NA,0.0
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,TN,1.0
CC(CCCCCCCOC(=O)C(=C)C)C,TN,0.75
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,TP,0.7647058823529411
O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,TP,0.35714285714285715
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,TP,0.7037037037037037
OC1C=CC=CC1O,TP,1.0
NNc1ccc(cc1)C(=O)O,TN,0.5
CC[C@H]([N+](=O)[O-])CO,TN,0.5555555555555556
O=C1C=CC(=O)c2c1c(O)ccc2,TP,0.7
CN(c1nc(nc(n1)N(C)C)N(C)C)C,TN,0.3333333333333333
CCCCCCOC(=O)c1ccccc1,TN,0.8333333333333334
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.625
ClCc1ccncc1,TN,0.42857142857142855
COc1nsc2c1cc(cc2)[N+](=O)[O-],TP,0.75
OC[C@H]([C@H](CO)O)O,TN,1.0
Nc1cc2cccc3c2c2c1cccc2cc3,TP,0.7777777777777778
OCCS,NA,0.25
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,0.68
O=C(Nc1snc2c1cccc2)Nc1ccccc1,TN,0.4444444444444444
Nc1c2cc(C)ccc2nc2c1cc(C)cc2,TP,0.8333333333333334
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,TP,1.0
Oc1cccc2c1ccc1c2ccc2c1cccc2,TP,0.8888888888888888
Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],TP,0.7272727272727273
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],TP,1.0
COc1cc2nc3cc(N)ccc3nc2cc1N,TP,0.75
O1C=CC2C(C=C1)O2,FP,0.2857142857142857
COc1ccc2c(c1)C1CCCCC1C=C2,FN,0.5882352941176471
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,TN,1.0
NNC(=O)CN(c1ccc2c(c1)cccc2)C,FP,0.35714285714285715
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,TP,0.7272727272727273
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,TP,0.8235294117647058
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,TP,1.0
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,FP,1.0
CC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.8571428571428571
ONc1cccc(c1)c1ccccc1,FP,1.0
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,TN,0.7419354838709677
CCN(c1ccccc1)N,FN,0.3
C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
O=CC[C@H](CCC=C(C)C)C,TN,0.42857142857142855
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,FP,1.0
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,FN,0.7391304347826086
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,FN,0.8125
c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,FN,0.7
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,TN,0.9583333333333334
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,TN,0.32
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,TN,1.0
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,TN,1.0
COc1ccc2c(c1)C1CCCCC1C1C2O1,TN,0.6470588235294118
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,TP,0.6538461538461539
NC(=O)[C@H]1CO1,TP,1.0
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,TP,0.6153846153846154
CCn1c2ccc(cc2c2c1cccc2)N,TP,0.9230769230769231
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.7142857142857143
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,TN,0.5
COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,NA,0.25
CC(c1ccccc1)N(C)C,TN,1.0
CCOC(C(=O)C(O)O)C,NA,0.0
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,FN,0.42105263157894735
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,TN,0.875
BrC[C@H](c1ccccc1)Br,FN,1.0
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,TN,0.9411764705882353
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,TN,0.8333333333333334
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,TP,0.6470588235294118
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,TP,0.9
OC(=O)C1CC1,TN,0.6666666666666666
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],TP,0.6666666666666666
CNC,NA,0.0
CC(=O)NC(C(=O)O)CCP(=O)(O)C,FP,0.375
CC(OC(=O)CC(=O)OC(C)C)C,TN,0.5
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,TP,1.0
COC(C)(C)C,FP,0.42857142857142855
O=C1CCCc2c1ccc1c2ccc2c1cccc2,TP,0.7058823529411765
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN,0.5555555555555556
CCCCOCCO,TN,1.0
O=C1C=CC(=O)C=C1c1ccccc1,TN,0.3333333333333333
O=C(c1ccccc1O)Oc1ccccc1,TN,0.5833333333333334
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,TP,0.8095238095238095
Fc1ccc(c2c1ccc1c2cccn1)F,TP,0.7857142857142857
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,TP,1.0
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,TN,0.4482758620689655
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,NA,1.0
ClC(C(=O)C(Cl)(Cl)Cl)Cl,TP,0.42857142857142855
O=CC(=C(Cl)Cl)C(Cl)Cl,TP,0.3333333333333333
CC(=O)Nc1ccc2c(c1)cccn2,TP,0.8
N#CC(/N=N/C(C#N)(C)C)(C)C,NA,1.0
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,TN,0.7647058823529411
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,TP,0.75
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,TN,0.9583333333333334
c1ccc2c(c1)c(OCC1CO1)ns2,TP,1.0
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN,1.0
CNC(=O)ON,TP,0.8571428571428571
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN,0.8571428571428571
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],TP,0.8181818181818182
CCCCCOC(=O)C=C,TN,1.0
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,TP,1.0
CCN(c1ccccc1)CC,TN,0.6666666666666666
[O-][N+](=O)c1ccc2c(c1)cccc2,TP,0.9
O/N=C/C1N(CCCN(C)C)C=CN1C,TN,0.6666666666666666
OC(=O)CCN[N+](C)(C)C,TN,0.25
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,TP,1.0
O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,TN,0.2903225806451613
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN,1.0
Ic1cc2cccnc2c(c1)C(=O)O,TN,0.6
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,TP,0.9230769230769231
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP,1.0
CC(N)C,TN,0.3333333333333333
O=Cc1ccc(cc1)N,FP,0.5
OCCOCCO,TN,1.0
CCNc1nc(Cl)nc(n1)NC(C)(C)C,TN,0.6153846153846154
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,TP,0.8235294117647058
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,FP,0.6086956521739131
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,TP,0.65
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,TP,1.0
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,TN,0.6363636363636364
Oc1ccc2c(c1N)cccc2.Cl,FP,0.9
ON=C,NA,0.0
Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,TP,1.0
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,TP,0.8333333333333334
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP,0.75
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,TN,0.2777777777777778
OC(=O)CCCCC(=O)O,TN,0.8
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,TP,0.5652173913043478
ClCC(=C)Br,NA,0.25
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,TN,0.26666666666666666
Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,TN,0.5
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,TP,1.0
Nc1ccc(cc1Cl)C(F)(F)F,TN,0.5833333333333334
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,0.72
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,0.72
[O-][n+]1c2ccccc2nc2c1cccc2,TP,0.4
OCc1ccc(o1)C=O,FN,0.5454545454545454
CCOc1ccc(cc1)NC(=O)C[C@H](O)C,FN,0.43478260869565216
Cc1ccc(cc1)C,TN,0.75
ClCC1=C(Br)C(=O)OC1,TP,0.5
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,FN,0.95
CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,TN,1.0
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,TN,0.8
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,TN,0.375
COc1cccc(c1C(=O)N)OC,FP,0.3888888888888889
O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,TN,0.47058823529411764
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,TN,0.7
CCCCCCCCC(=O)OCC=C,TN,1.0
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,TN,0.47368421052631576
Clc1cc(O)c(c(c1)Cl)Cl,TN,0.6666666666666666
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,TP,1.0
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP,0.631578947368421
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,0.631578947368421
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,TP,0.5714285714285714
ONC(=O)c1ccc2c(c1)cccc2,TP,0.7
ClC(C(=O)O)Cl,NA,0.0
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],TP,0.7916666666666666
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,TP,0.6333333333333333
Sc1[nH]cnc2-c1ncn2,TP,1.0
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,FP,0.5
Nc1[nH]c(=O)c2c(n1)[nH]nn2,TN,0.4666666666666667
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,TP,0.8571428571428571
CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN,1.0
O=NN1CCCCCCCCCCCC1,TP,1.0
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN,0.7222222222222222
O=C1CCCCC1,TN,0.2777777777777778
COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,NA,0.0
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,TN,1.0
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,TP,0.3888888888888889
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],TP,0.8333333333333334
Cc1cccc(c1N)C,FP,0.6666666666666666
COC(=O)C(Cl)C,FN,0.3333333333333333
OC(=O)[C@H](CC[S@](=O)(=N)C)N,TN,1.0
O=C1N(OCC1(C)C)Cc1ccccc1Cl,TN,0.3125
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,TP,0.9090909090909091
OCCCCN(N=O)C,TP,0.5833333333333334
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,TN,1.0
COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN,0.7916666666666666
Cc1cccnc1,TN,0.5
Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,TP,0.9230769230769231
ClCc1ccc(cc1)OC(=O)C,FN,0.5384615384615384
CNC(=O)ON(C(=O)NC)C(=O)NC,FP,0.6153846153846154
O=CCC(CCC=C(C)C)C,TN,0.42857142857142855
Fc1cnc2c(c1)ccc1c2cccc1,FP,0.7692307692307693
CC(C[C@@H]1NC(=O)CNC1=O)C,TN,1.0
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],TN,0.9166666666666666
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,TN,0.48484848484848486
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,TP,1.0
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,0.8333333333333334
C=CC=C,NA,0.4
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],TP,0.75
Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,TP,1.0
O=CC1=CC[C@H](CC1)C(=C)C,TN,1.0
O1C2C1C1N=NC2C2C1O2,NA,0.0
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],TN,0.875
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,TP,1.0
CN(C(=O)Cl)C,NA,0.0
ClC(=O)C(Cl)Cl,NA,0.2222222222222222
OC(=O)C[C@@H](C(=O)O)C,TN,0.5714285714285714
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,TP,0.6
ClOCl.[Cu+2],FN,0.25
OC1C=Cc2c(C1O)nccc2,TN,0.5333333333333333
COC(=O)C1=C(C(OC1=O)C)c1ccccc1,FP,0.35294117647058826
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],FP,1.0
[O-][N+](=O)c1cccc2c1csn2,TP,0.6
ClCCN(C(=O)NCC(=O)N)N=O,TP,0.5333333333333333
COc1nc2c(CBr)cccc2nc1OC,TP,0.5
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,TN,0.6666666666666666
CNc1nc(C)c(c(n1)O)C,TN,0.5714285714285714
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,TP,0.7307692307692307
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,TN,1.0
ONc1ncnc2c1ncn2Cc1ccccc1,TP,0.5882352941176471
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,TP,1.0
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,TP,1.0
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,TP,0.5555555555555556
Nc1cccc(n1)N,TP,0.5
Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,TP,0.2727272727272727
OC(=O)C[C@@H](C(=O)O)Cl,TN,0.375
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,TN,1.0
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],TP,0.7142857142857143
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,TP,0.6923076923076923
N#N=NCCC(C(=O)O)N,FN,0.5454545454545454
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
ClCCN(P1(=O)OCCC(=O)N1)CCCl,NA,0.0
CC(=C)C(=O)O,TN,0.3333333333333333
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,TN,0.8
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,TP,0.6470588235294118
Fc1ccc2c(c1)nccc2,TP,0.75
CN(CCN(C)C)C,TN,0.5
O=Cc1cccc(c1)[N+](=O)[O-],TP,0.8181818181818182
CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,TN,0.6842105263157895
ClCCSCCCl,TP,0.4444444444444444
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9166666666666666
Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,TP,1.0
ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,TP,0.4
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP,1.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,TP,1.0
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,TN,0.56
CCCCCCCCCCCCCCCCCCN,TN,1.0
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],TN,1.0
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,FP,0.2647058823529412
Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,TN,0.36363636363636365
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,TP,1.0
ONc1ccc(cc1)/N=N/c1ccccc1,TP,1.0
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],TP,0.6666666666666666
Nc1ccc2c(n1)cccc2,TP,0.5833333333333334
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,FN,1.0
Nc1ccc(c(c1)Cl)C.Cl,FP,0.9
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,TP,0.9444444444444444
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,TN,0.6923076923076923
C1CNCCO1,TN,0.3333333333333333
OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,TN,0.32
CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,NA,0.0
CC(=C)C1CCC2(C(C1)O2)C,TN,0.25
CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,TN,0.5
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,TP,0.6666666666666666
CBr,NA,0.0
CC(=O)Cl,FP,0.25
Nc1ccc2c(c1)oc(=O)cc2C,TN,0.6470588235294118
Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,TP,0.7692307692307693
NC1CCCCC1,TN,0.8
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,FN,0.4166666666666667
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,FN,0.5882352941176471
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN,1.0
O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP,0.6923076923076923
Clc1ccc2c(c1)nc([nH]2)C,FN,0.4
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,TP,1.0
O=C(Nc1ccccc1)Nc1ccccc1,TN,0.5555555555555556
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,TN,0.9705882352941176
COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,TP,0.3333333333333333
CC(CCOC(=O)/C=C\c1ccccc1)C,TN,0.4375
CCNc1nc(NC(C)C)nc(n1)Cl,TN,0.7272727272727273
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,TP,0.75
CCc1ccnc2c1cccc2,FP,0.6153846153846154
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,TP,1.0
Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,NA,0.0
O=c1[nH]c(=O)[nH]c(=O)[nH]1,TN,0.6
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP,1.0
CC(=O)Nc1cccc2c1-c1ccccc1C2,FN,0.7333333333333333
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
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,TP,0.5333333333333333
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,FP,0.8666666666666667
OC(=O)c1ccccc1.[Na+],TN,0.8333333333333334
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,TP,0.42857142857142855
NC(=O)N/N=C/C(=O)O,TN,0.2222222222222222
CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,TN,0.7727272727272727
Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,TN,0.5
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,TP,0.9090909090909091
N#Cc1ccccc1[N+](=O)[O-],FP,0.6153846153846154
CCOS(=O)(=O)OCC,TP,0.42857142857142855
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,FP,0.6363636363636364
OC(=O)c1cc(O)c(c(c1)O)O,TN,0.4
[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,TP,0.6666666666666666
Nc1sc2c(n1)cc(c(c2)C)C,TP,0.46153846153846156
CCN(C(=S)SCC(=C)Cl)CC,FN,0.3333333333333333
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,TN,0.3684210526315789
COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,TN,0.4666666666666667
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN,0.75
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.6
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,NA,0.0
CN1CN(C)CSC1=S,NA,0.0
CCCCCCCCCCCC(=O)C,TN,0.5555555555555556
O=Cc1ccc(cc1)C,TN,0.5
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,TP,1.0
Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,FP,0.4
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,TP,0.5454545454545454
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,TN,0.6666666666666666
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,0.7297297297297297
NCCNCCN,FP,1.0
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,FP,0.8461538461538461
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,TN,0.72
Clc1cc(Cl)c(c(c1)Cl)N,FP,0.5555555555555556
CCCC(=C)C=O,TP,0.6666666666666666
[O-][N+](=O)[C@@H](CO)C,TN,0.5
O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,TN,0.30434782608695654
ON=C1CCCCC1,NA,0.2222222222222222
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,TP,0.8
Brc1ccc2c(c1)C=CC1C2CCCC1,TN,0.625
N/N=c/1\sc2c(n1C)cccc2,FN,0.9166666666666666
CCCC[C@H]1CO1,TN,1.0
c1cc(OC[C@H]2CO2)c2c(c1)cns2,TP,0.5789473684210527
Oc1ccc(c(c1Cl)Cl)Cl,TN,0.7777777777777778
CC(=O)NO,TP,0.2857142857142857
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,FN,0.9
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,FN,1.0
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],TP,0.8571428571428571
O=C1COC(=C1O)C,TP,0.38461538461538464
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP,0.7368421052631579
CS(=O)C,NA,0.0
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP,1.0
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,FP,0.5789473684210527
CN(C(=S)SNCCNSC(=S)N(C)C)C,NA,0.3333333333333333
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,TN,0.6875
OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O,TN,0.64
Nc1ccc(cc1)c1ccccc1,TP,0.8571428571428571
O=CN(N=O)C,TP,0.4444444444444444
N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,TP,0.6190476190476191
OO[C@@H]1CCCc2c1cccc2,FN,0.5
[O-][N+](=O)c1ccc2c3c1cccc3C=C2,TP,0.6666666666666666
Nc1cc2ccccc2cc1N,TP,0.7142857142857143
Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,TN,0.36363636363636365
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,TN,1.0
OCc1cccc(c1)Oc1ccccc1,TN,0.5555555555555556
CN(C(=S)N(C)C)C,NA,0.42857142857142855
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP,1.0
O=NN(C(=O)Oc1ccccc1OC(C)C)C,TP,0.5294117647058824
CC(NCC(c1ccc2c(c1)cccc2)O)C,FP,0.5
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,TN,0.85
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN,0.5714285714285714
OC(=O)/C=C/C(=O)O,TN,1.0
[O-][N+](=O)c1c(C)cccc1C,FP,0.6363636363636364
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP,0.75
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN,0.75
CCCCOC(=O)C(=C)C,TN,0.9090909090909091
Nc1ccc(cc1)Br,FP,0.5
Oc1ccc(nn1)O,NA,0.0
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP,0.6
Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,TP,0.5555555555555556
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,TN,0.625
[O-]P(=O)([O-])[O-].[Fe+3],NA,0.0
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,TP,0.7777777777777778
COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,TN,0.2857142857142857
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,TP,0.6111111111111112
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,TN,0.5
Nc1nc2c(n1C)ccc1c2nccc1,TP,0.75
Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,TP,0.6923076923076923
CC(COS(=O)(=O)c1ccc(cc1)C)C,FP,0.6666666666666666
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,1.0
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN,0.9473684210526315
ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP,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
N=c1nc[nH][nH]1,NA,0.2857142857142857
O=c1nc[nH]c2c1cccc2,FP,1.0
OC(=O)c1cccc(c1Cl)Cl,TN,0.7
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,TP,1.0
CSC(/C=N\O)(C)C,TN,1.0
ClCC(=O)N(c1snc2c1cccc2)C,TN,0.6875
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,TN,0.5714285714285714
NCC(=O)Nc1ccccc1.Cl,FN,0.8888888888888888
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,TP,1.0
CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,TP,0.7083333333333334
BrCCC(Br)Br,TP,0.3333333333333333
[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,TN,1.0
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,TN,0.5263157894736842
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,TP,0.5625
CC(=O)N(c1ccc(cc1)c1ccccc1)O,TP,0.8
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,TP,0.6111111111111112
N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,TN,0.43478260869565216
CCN(CC)CC,TN,0.5
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP,1.0
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],TP,0.9523809523809523
CNC(=O)Nc1ccc(cc1)C(C)C,TN,0.6153846153846154
CCN/N=N/CC,NA,1.0
BrC[C@H](Br)C,TP,0.5
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP,1.0
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,TN,0.6896551724137931
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,TN,0.6521739130434783
COc1c2cccc(c2nc2c1cco2)O,TP,0.8235294117647058
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP,1.0
Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,NA,0.7619047619047619
CSCCC(C(=O)O)N,TN,0.5454545454545454
CC(=O)N(c1ccc2c(c1)cccc2)O,TP,0.7272727272727273
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP,0.7407407407407407
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP,1.0
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,TP,0.9444444444444444
OCCCBr,FN,0.375
NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN,0.26666666666666666
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,TP,0.8
ClCC(=O)Nc1snc2c1cc(Cl)cc2,TP,0.7647058823529411
N#Cc1ccc(cc1)C1(C)OC1,TP,1.0
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,TP,1.0
C=COc1ccc(cc1)[N+](=O)[O-],TP,0.5
CC(=O)N(c1ccccc1C)O,FN,0.6153846153846154
COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,TP,0.5
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,TN,1.0
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,FP,0.2857142857142857
[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP,0.6470588235294118
CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,TP,0.8260869565217391
c1ccc(cc1)c1ccccc1OCC1CO1,TP,1.0
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,TP,0.9375
Nc1ccc2c(c1)nc(c(n2)C)C,TP,0.6
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,TP,1.0
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,TP,1.0
CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,TN,0.8125
OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TN,1.0
COc1ccccc1c1ccccc1,FP,0.5
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,TP,0.46153846153846156
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,TP,0.4230769230769231
ClCl,NA,0.0
O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,TN,1.0
c1cc(OCC2CO2)c2c(c1)cns2,TP,0.5789473684210527
O=NN(Cc1ccc(cc1)C(=O)O)C,FP,0.5833333333333334
CC(OC)CCO,TN,0.4166666666666667
Oc1ccccc1O,FP,0.8
NNc1ccc(cc1)[N+](=O)[O-],TP,0.6363636363636364
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,TN,0.65
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,0.9024390243902439
NC(C(=O)O)CSC(C(Cl)F)(F)F,TN,0.5
COC(=O)CCCCC(=O)OC,TN,0.7142857142857143
CCCCN(CCCC)N,TN,0.375
Nc1cc(Cl)c(c(c1)Cl)N,TP,0.5
OC(=O)c1cc(ccc1N)S(=O)(=O)O,TN,0.5384615384615384
CCON(C(=O)c1ccccc1)OC(=O)C,TP,0.6875
O=NN1CCSC1C(C(C(C(O)C)O)O)O,TN,0.6666666666666666
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,TN,0.6363636363636364
CC=O,NA,0.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,TP,1.0
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,TN,1.0
Cc1cc(C)c(c(c1)C)C,TN,0.6666666666666666
CN(Cc1ccccc1)C,TN,0.36363636363636365
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,FN,0.42857142857142855
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,TP,0.7368421052631579
NC(=O)O[C@H]1CO1,TP,1.0
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,TN,1.0
ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,FP,0.625
[Al]#P,NA,0.0
Nc1ccc(cc1)Cc1ccc(cc1)N,TP,0.8571428571428571
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,FP,0.9
Clc1ccc(cc1)C(Cl)(Cl)Cl,FN,0.6666666666666666
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP,1.0
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,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
COC1=CC=CC=CC1,NA,0.21428571428571427
CC(=O)ON(c1ccccc1C)C(=O)C,FP,0.5882352941176471
[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],FP,0.8
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP,0.9166666666666666
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,TP,0.64
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],TP,0.65
CCSC(=O)N1CCCCCC1,TN,0.6363636363636364
[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,TP,0.64
O=N#Cc1cc(C)cc(c1)C#N=O,FN,0.2222222222222222
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,TP,0.5714285714285714
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP,1.0
CCBr,NA,0.25
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],TP,1.0
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,TP,0.6875
CCCCc1c(=O)nc([nH]c1C)NCC,TN,0.4782608695652174
CCN([N+](=NO)[O-])CC,NA,0.0
Nc1ccccc1C(F)(F)F,FP,0.5454545454545454
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,NA,0.0
OC(=O)C1(N)CCCC1,FP,0.25
c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,TP,0.8333333333333334
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,TN,0.7272727272727273
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,0.8765432098765432
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,FN,0.9444444444444444
C=CC(=O)N1CCN(CC1)c1ccccc1,FP,0.3333333333333333
Nc1sc2c(n1)C1CCCNC1CC2,NA,0.0
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,TP,0.7142857142857143
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,TP,0.7222222222222222
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN,0.5833333333333334
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],TP,0.7142857142857143
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,NA,0.7714285714285715
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,TP,1.0
OC(=O)Cc1cccc(c1)[N+](=O)[O-],TN,0.8333333333333334
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP,0.9090909090909091
C=CS(=O)(=O)C,NA,0.0
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,TN,0.8421052631578947
NCCS(=O)(=O)O,TN,0.4444444444444444
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,NA,1.0
COc1nsc2c1ccc(c2)OCC1CO1,TP,1.0
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,FN,0.5666666666666667
C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,NA,0.23076923076923078
ClC(=C1OC(=O)C(=C1)Cl)Cl,TP,0.5
CC1(C)C2CC3C(C1C2)(C)O3,TN,0.5384615384615384
ClCc1ccccc1,FN,0.8
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP,0.7058823529411765
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,TN,0.4
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP,1.0
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,TN,0.5555555555555556
CCCCN(C[C@@H](CC)O)N=O,TP,0.7142857142857143
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,TP,0.75
CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,TN,0.5384615384615384
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,TP,0.6875
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,TP,0.55
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,FP,0.5333333333333333
CNC1Cc2cccc3c2c(C1)ccc3,TP,0.9090909090909091
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,TN,0.5
Nc1cccc2c1-c1ccccc1C2,TP,0.6666666666666666
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,FP,0.7058823529411765
COc1cc(OC)nc(n1)N,TN,0.4
CC(C(C)(C)C)OP(=O)(Cl)C,TN,1.0
CC(CCON=O)C,TP,0.4444444444444444
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,TN,0.25
Cc1ccc(cc1)Br,TN,0.4444444444444444
C1CCC2C(C1)c1ccccc1CC2,TN,0.4666666666666667
CCOC(=O)C(C(=O)C)Cl,TN,1.0
CC(=O)Nc1cccc(c1)N,TP,0.8181818181818182
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,TN,0.5161290322580645
Nc1cnn(c(=O)c1Cl)c1ccccc1,FN,0.4
OC(=O)Cc1c[nH]c2c1cccc2,TN,0.6
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],TP,1.0
CN(C#N)N=O,NA,0.4444444444444444
COc1cc(CCC(=O)C)ccc1O,TN,0.6
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,TN,1.0
CC(COC(=O)C(=C)C#N)C,TN,0.5833333333333334
NNC(=O)CNc1ccc2c(c1)cccc2,FP,0.35714285714285715
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,TP,1.0
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],FN,0.9545454545454546
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,TP,0.6
OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,TN,1.0
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,TN,1.0
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP,1.0
Nc1c2ccccc2nc2c1cccc2,TP,0.8
O=c1[nH][nH]c(=O)c2c1cccc2,TN,0.6666666666666666
c1ccco1,TN,0.2857142857142857
Nc1ccccc1c1ccccc1,TP,1.0
Oc1ccc2c(c1)OCO2,TN,0.5
Nc1ccc2c(c1)cc1c(n2)cccc1,TP,0.8333333333333334
Nc1cccc2c1ccc1c2cccc1,TP,0.875
COC(CC(=O)C)(C)C,TN,0.5
OCCN(C(=O)OCC)N=O,TP,0.6153846153846154
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,TP,1.0
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,TN,0.7083333333333334
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,TN,0.5333333333333333
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,TP,1.0
CC(=O)C(=O)C,FN,0.5
O=S1CCOC(=C1C(=O)N)C,NA,0.0
O=NN1CCCN(CC1)N=O,TP,0.6666666666666666
C[C@@]1(CO1)[C@H]1CO1,TP,1.0
[O-][N+](=O)c1ccccc1C,FP,0.7272727272727273
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,TP,1.0
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,1.0
OCC(CO)(CO)CO,TN,0.4
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],TP,0.6363636363636364
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,TP,1.0
Cc1cc(C)c2c(c1)c1ccccc1cc2,TP,0.9
Cc1ccc(cc1)[N+]#N,TP,0.7
OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,TN,0.5555555555555556
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.8181818181818182
NC(=O)Nc1ccc(cc1)C,TN,0.5833333333333334
C/C=C/C=C/C(=O)O.[K+],TN,0.875
OOC(N=NC)(C)C,FN,0.5
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,0.8636363636363636
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,TN,1.0
BrC(C(Br)Br)Br,NA,0.25
Cc1cccc(c1)Br,TN,0.5
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,TP,1.0
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,TN,1.0
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],FN,1.0
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,TN,0.85
CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,TP,0.7272727272727273
Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,TP,0.8
OCc1occ(c(=O)c1)O,TP,0.35714285714285715
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],TP,0.7894736842105263
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],FP,0.6666666666666666
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,TN,0.6666666666666666
O=Nc1ccc2c(c1)cccc2,TP,1.0
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,TP,0.3684210526315789
Clc1ccc(cc1N)C(F)(F)F,TN,0.5714285714285714
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,TN,0.5294117647058824
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,0.8163265306122449
Oc1ccc2c(n1)cccc2,FP,0.5384615384615384
O=CC(=O)C,TP,0.25
Cc1ccc(cc1)C(N)C,TN,0.375
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,0.4642857142857143
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,FN,0.47058823529411764
Cc1cc(N)c(cc1Cl)S(=O)(=O)O,TN,0.7142857142857143
Clc1nncc2c1cncc2,TN,0.6923076923076923
NCCNCCNCCN,TP,1.0
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,TP,0.7222222222222222
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP,0.8
O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN,1.0
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,TN,1.0
OCCN=N#N,TP,0.4
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,FN,0.7777777777777778
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP,0.8888888888888888
CC(=O)/C=C/C1=C(C)CCCC1(C)C,FP,1.0
COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,TN,0.2727272727272727
CCCC[C@H](COCCCN)CC,TN,0.5
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,TP,0.6363636363636364
CCCCCCCCCCOC(=O)C(=C)C,TN,1.0
CCOc1ccccc1C(=O)N,TN,0.5384615384615384
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP,0.7407407407407407
ClC(c1ccccc1)C(=O)NCc1ccccc1,TP,1.0
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,FN,0.4090909090909091
O1CCN(CC1)Sc1nc2c(s1)cccc2,TN,0.4666666666666667
c1cnc2c(c1)C1OC1C=C2,TN,0.5333333333333333
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,TP,1.0
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,TN,0.8888888888888888
ClCc1cccc(c1)CCl,TN,0.6666666666666666
OC(=O)/C=C\C1C(C1(C)C)C(=O)O,TN,0.46153846153846156
CCCCN(CCCCO)N=O,TP,0.9090909090909091
CCNc1nc(NCC)nc(n1)Cl,TN,0.8
C=CCCCC[C@@H]1OC1,TP,0.6
CC(=O)/C=C\c1ccc2c(c1)OCO2,FP,1.0
OC/C=C/Cl,TP,0.2857142857142857
OCc1cc2ccccc2c2c1c1ccccc1cc2,FN,0.8181818181818182
Cl/C=C(\C(Cl)Cl)/Cl,TP,1.0
CCOc1nc(NC(=O)N)nc(n1)NC,TN,0.5
OCC[C@H](CCC=C(C)C)C,TN,1.0
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,TN,0.6521739130434783
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,TN,0.5454545454545454
OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,TN,0.32142857142857145
OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],TP,0.47058823529411764
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,TN,0.7142857142857143
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],TP,1.0
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,FP,0.875
COC(=O)C1=C(CC)[C@@H](OC1=O)C,TP,1.0
Fc1cc2cccnc2c2c1cccn2,FN,0.6
COCCOC(=O)c1ccccc1C(=O)OCCOC,FN,0.5
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,TP,1.0
O=NN(c1ccccc1)COC(=O)C,TP,0.38461538461538464
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,0.967741935483871
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP,1.0
OS(=O)(=O)O.COc1ccc(cc1N)N,TP,0.75
OC(=O)/C(=C(/C(=O)O)\C)/Cl,FP,0.5
CCOC(=O)C1C(C1(C)C)C=C(C)C,TN,1.0
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,TP,0.9230769230769231
CCCCCCCC/C=C/CCCCCCCC(=O)O,TN,0.8181818181818182
NC(=N)c1c(F)c(F)ccc1C(F)(F)F,TN,0.5333333333333333
CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP,0.7619047619047619
BrCc1c2ccccc2cc2c1cccc2,TP,0.8888888888888888
Nc1n[nH]cn1,FP,1.0
CCOc1cccc(c1)[N+](=O)[O-],FP,0.8333333333333334
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,TN,0.5161290322580645
CC(C(=O)NCc1ccccc1)NCc1ccccc1,FP,0.4
NC(C(=O)O)COC(=O)/C=N#N,FN,0.5714285714285714
N[C@H](C(=O)O)CSCc1ccccc1,FP,0.4166666666666667
C=C[C@H]1CO1,TP,0.25
C/C=C/c1cccc(c1OC)OC,FN,0.5714285714285714
NCP(=O)(O)O,TN,0.3
[O-][N+](=O)c1ccc(cc1)c1ccccc1,TP,0.8888888888888888
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.6363636363636364
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,TN,0.8
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,TN,0.9411764705882353
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP,1.0
Nc1ccc(c(c1)C)N,TP,0.7142857142857143
OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,TP,1.0
O=NN(c1ccccc1)c1ccccc1,TN,0.3
ClC=C(C)C,NA,0.0
[O-][N+](=O)c1ccc(cc1)COc1ccccc1,TN,0.5333333333333333
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,0.9230769230769231
Cc1cscc1,TN,0.2857142857142857
O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,TN,0.47058823529411764
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,TN,0.7441860465116279
O(Cc1ccccc1)C[C@H]1OC1,TP,1.0
CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],TP,0.625
Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP,0.5882352941176471
O=NN1CCNCC1,TP,0.4444444444444444
Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,TP,0.46153846153846156
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,FP,0.8461538461538461
O=C/C=C/c1ccccc1[N+](=O)[O-],FN,0.6428571428571429
CCCC(=O)OCCC(C)C,TN,0.5833333333333334
Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],TP,0.3157894736842105
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,TP,0.8
Cc1c2ccccc2cc2c1cccc2,TP,0.875
OC(=O)c1cccc(c1)C(=O)O,TN,0.8333333333333334
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,TN,0.47619047619047616
COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,FN,0.6666666666666666
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,TN,0.6666666666666666
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,1.0
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,TP,0.9473684210526315
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,TP,0.7894736842105263
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,FN,0.631578947368421
O=c1c2cccc3c2c2c(c1=O)cccc2cc3,FP,0.7777777777777778
Brc1ccc2c(c1)c(N)c1c(n2)cccc1,TP,0.6666666666666666
NC(=N)N,NA,0.0
O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP,0.7142857142857143
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,TP,0.6
COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,TN,0.7407407407407407
Cc1ccc(cc1)OC[C@@H]1OC1,TP,0.6363636363636364
Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP,1.0
Nc1cnc2c(c1)nc1n2cccc1,TP,0.6666666666666666
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,FP,1.0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,TN,0.5172413793103449
c1ccc2c(c1)cc1c3c2C=Cc3ccc1,TP,1.0
O=c1oc2c([nH]1)cccc2,TN,0.38461538461538464
O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,TN,0.38461538461538464
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,TP,0.9
OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,TP,0.7777777777777778
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP,1.0
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,TN,0.6071428571428571
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,FP,0.3
Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP,0.6666666666666666
CC(NCC(c1ccc(c(c1)O)O)O)C,TN,0.6428571428571429
OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,TN,1.0
C[C@@H]1O[C@@H]1C,TP,0.3333333333333333
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,FN,0.4
Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN,0.95
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,TP,1.0
CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,FP,0.5833333333333334
CCCC[C@@H](C(=O)O)CC,TN,0.75
O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,TP,0.8888888888888888
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,0.8333333333333334
c1ccc2c(c1)[nH]c1c2ccnc1,TP,0.5
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,FP,0.6363636363636364
CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,TN,1.0
[O-][N+](=O)c1n(C)cnc1c1ccccc1,TP,0.5333333333333333
CNC(=O)CSP(=O)(OC)OC,TP,0.42857142857142855
CCn1c(N)nc2c1ccc1c2ncc(n1)C,TP,1.0
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,TP,0.9
CCOC(=O)CNC(=O)[C@H](Br)C,TP,1.0
NC(=S)NNC(=S)N,TN,0.4
CC(c1ccccc1)C,TN,0.5
OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,TN,0.4583333333333333
CCc1nccc(c1)C(=S)N,NA,0.0
CCc1ccccc1N,FP,0.6666666666666666
O=Cc1cccnc1,TN,0.45454545454545453
C1CC[C@@]2(CO1)CO2,FN,1.0
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,TP,0.6666666666666666
CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN,1.0
NC(C(=O)O)CSC(C(F)F)(F)F,TN,0.5714285714285714
C/C=C\c1cc(OC)c(cc1OC)OC,FN,1.0
CCS,NA,0.0
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,TN,1.0
CC(Nc1ccc(cc1)Nc1ccccc1)C,TN,0.75
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP,1.0
Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],FP,1.0
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,TN,0.46153846153846156
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,TN,0.43333333333333335
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP,0.7647058823529411
OC(=O)c1ccc(cc1)C,TN,0.7777777777777778
Nc1nc(NC2CC2)nc(n1)N,TN,0.42857142857142855
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,TN,0.45
COc1ccc(cc1)CC=C,TN,0.7272727272727273
CC(=C)C(=O)OC[C@H]1CO1,FN,0.5454545454545454
[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],TP,0.8333333333333334
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
CCCCCC,TN,1.0
FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,TN,0.4482758620689655
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,TP,1.0
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],TP,0.5714285714285714
Nc1ccc(c(c1)N)Cl,TP,0.6666666666666666
O[C@@H](COc1cccc2c1cccc2)CNC(C)C,TN,0.631578947368421
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,1.0
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,FP,0.7647058823529411
COCCOC,FN,0.75
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,TP,1.0
CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,TP,0.3076923076923077
C1CCC[C@H]2[C@@H](CC1)O2,TN,1.0
C[C@H](CN(C[C@H](O)C)N=O)O,TP,0.7
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,TP,1.0
CC(c1ccc(c(c1)O)C)C,TN,0.6363636363636364
CCCC(=O)O,TN,0.5
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,TN,0.8
Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,TP,0.7857142857142857
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP,1.0
Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,TP,0.42857142857142855
CN(c1ccncc1)C,FP,0.42857142857142855
Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,FP,1.0
CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],TP,0.4782608695652174
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],TP,0.7272727272727273
Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,TP,0.7142857142857143
S=C(NC1CCCCC1)NC1CCCCC1,FP,0.25
O=C/C=C/c1ccccc1Cl,FN,0.5454545454545454
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,FP,1.0
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,TN,0.7692307692307693
OC(=O)C(=O)O,TN,0.25
C[C@H](COC(C)(C)C)O,FN,0.5
CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP,1.0
CCN(CCCC(=O)O)N=O,TP,0.6153846153846154
ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,TN,0.5263157894736842
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,TN,0.4583333333333333
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,FP,0.8235294117647058
O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,TN,0.4166666666666667
OC(=O)c1cc(O)c2c(n1)cccc2,FP,0.6666666666666666
O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,FP,0.5555555555555556
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP,0.8235294117647058
[O-][N+](=O)NC(=N)N(N=O)CCCCC,TP,1.0
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN,0.8076923076923077
c1ccc2c(c1)c(ccc2)CC1CO1,TP,1.0
CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],NA,0.21428571428571427
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP,1.0
Clc1cc(Cl)c(cc1O)Cl,TN,0.7142857142857143
CCCCOCC=O,TN,0.45454545454545453
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,TN,0.6785714285714286
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP,0.8666666666666667
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP,0.8125
[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,TP,0.45161290322580644
O=C1CCCCC1=O,FN,0.3333333333333333
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,TN,0.9411764705882353
O=Cc1cccc(c1)c1ccccc1,TN,0.625
c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,TP,0.5882352941176471
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,TP,0.65
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,TN,1.0
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,TP,0.9090909090909091
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,TN,1.0
O=Nc1ncn(c1c1ccccc1)C,TP,0.5
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,TP,0.6875
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,TN,0.2727272727272727
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,NA,1.0
CCOC(=O)[C@@H](C(=O)C)Cl,TN,1.0
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN,0.625
Oc1cccc2c1nccc2,FN,0.7692307692307693
CCN(c1ccc(c(c1)O)N=O)CC.Cl,TN,0.9230769230769231
OCCCCCCC/C=C/C=C/C,TN,0.38461538461538464
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,TP,0.9333333333333333
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],TP,1.0
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,TP,0.7083333333333334
OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,FN,0.7
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,TP,0.875
OCC12OOC2(CO)Oc2c1cccc2,FP,0.7333333333333333
OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,FP,0.76
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],TP,1.0
[O-][N+](=O)c1c(N)cccc1O,FP,0.75
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,FP,0.5882352941176471
CCc1ccc(nc1)C(F)(F)F,TN,0.5833333333333334
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,TN,0.625
Oc1nnc(c(n1)O)C,FP,0.4166666666666667
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,FN,0.9090909090909091
CCN(C(=O)Cc1ccccc1)CC,TN,0.2777777777777778
C[n+]1c2ccccc2cc2c1cccc2,TP,0.8888888888888888
C[C@@H](c1ccccc1)CCc1ccccc1,TN,0.4444444444444444
CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,TN,0.36363636363636365
O=C1C=C(N)c2c(C1=O)cccc2,TP,0.5384615384615384
Oc1ncnc(c1)O,TN,0.3
CNc1ccccc1N,TP,0.5
Nc1cc2ccc3c4c2c(c1)ccc4ccc3,TP,0.875
OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O,TN,0.7333333333333333
OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,FN,0.7142857142857143
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,TN,0.3
Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TN,0.8
O=NN(Cc1cccc(c1)C)C,TP,0.8181818181818182
OCC(C(C(=O)NCCC(=O)O)O)(C)C,TN,0.5625
ClCCC(=O)N(c1snc2c1cccc2)CC,FN,0.7368421052631579
Nc1ccc(cc1C)NOS(=O)(=O)O,TP,0.5294117647058824
c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,TP,0.7272727272727273
c1cc(cc(c1)c1ccccc1)c1ccccc1,FP,1.0
COc1ccc(c(c1)OC)N,TP,0.9
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,TP,0.6666666666666666
C=CCOC(=O)C=C,TN,0.4
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,0.9333333333333333
O=C1NS(=O)(=O)Cc2c1cccc2,TN,0.3333333333333333
Cc1ccc2c(c1)cccc2,FP,0.875
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,TP,1.0
[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,TP,0.3888888888888889
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN,0.6521739130434783
Cc1ccc2c(c1)nc([nH]2)N,TP,0.6153846153846154
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP,0.8235294117647058
CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.47619047619047616
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,1.0
BrCCOC(=O)C(=O)OCCBr,TP,0.2727272727272727
FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,TP,0.6923076923076923
O=C1NCNC(=O)N1,NA,0.0
COc1cc(N)cc(c1N)OC,FP,0.6666666666666666
N#C/C=C\C#N,TN,1.0
[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,TP,0.9230769230769231
OC(C(Cl)(Cl)Cl)O,NA,0.0
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],TN,0.42105263157894735
[O-][N+](=O)c1ccccc1C(=O)N,TP,0.6428571428571429
O=C(c1ccccc1NS(=O)(=O)O)N(C)C,TN,0.2962962962962963
CC1=CC(C)(C)Nc2c1cccc2,TN,0.5294117647058824
SCC(C(=O)O)NC(=O)C(SC)(C)C,TN,1.0
O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,TP,0.7368421052631579
CCC/C=C(/C=O)\CC,TN,1.0
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.9090909090909091
Cn1cnc2c1c(=O)[nH]c(=O)n2C,TN,0.6
O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,TN,0.7777777777777778
[O-][N+](=O)OOC(=O)C,NA,0.0
Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,TP,0.8333333333333334
c1cnc2c(c1)CCC1C2O1,TN,0.5
OC(=O)c1n[nH]c(n1)S(=O)(=O)N,NA,0.38461538461538464
CN1CCC=C2C1CCc1c2nc(s1)N,NA,0.34615384615384615
[O-][N+](=O)c1cc2c(N)snc2cc1,TP,0.5625
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,FN,0.7368421052631579
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,TP,0.7272727272727273
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TN,0.7272727272727273
CCCCC(=C)C=O,FN,0.6666666666666666
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,TP,1.0
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,TN,0.4444444444444444
CCc1cccc(c1N)C,TP,0.7777777777777778
CC(S(=O)(=O)Cl)C,NA,0.0
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,0.9130434782608695
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.8666666666666667
CCCCN,TN,0.8333333333333334
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,TN,0.7307692307692307
ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,TP,0.5238095238095238
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,FP,0.75
Nc1cccc(c1C)N.Cl.Cl,TP,0.8571428571428571
Fc1cccc(n1)F,FP,0.5
O=Cc1ccc(cc1)Cl,TN,0.7777777777777778
NNc1nncc2c1cncc2,TP,0.7142857142857143
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,TP,1.0
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,TN,0.9523809523809523
BrCC(c1ccccc1)Br,FN,1.0
O=NN1CCSCC1,TP,0.4444444444444444
CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN,1.0
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,TN,1.0
NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP,0.9333333333333333
COC1=C(OC)C(=O)C(=CC1=O)C,TN,0.42857142857142855
NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,TN,0.24489795918367346
Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN,1.0
[O-][N+](=O)c1ccc2c(c1)CC=C2,TP,0.42857142857142855
CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN,1.0
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,FN,0.2857142857142857
Oc1ccc(cc1)C(=O)O,TN,0.5714285714285714
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],FP,1.0
[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],TP,1.0
Cc1cc(ccc1N)N=Nc1ccccc1C,TP,1.0
CON,NA,0.0
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,NA,0.2222222222222222
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,TN,0.6
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,TN,0.4444444444444444
O=c1c2ccccc2[nH]c2c1cccc2,FP,0.45454545454545453
COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,FN,0.6428571428571429
Nc1cnc2c(c1C)nc1n2cccc1C,TP,0.6842105263157895
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,TN,1.0
Brc1cc2cccnc2c(c1)C(=O)O,TN,0.6
ONc1cc(C)ccc1C,TP,0.7
CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,TN,0.5882352941176471
COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],TP,0.3333333333333333
ClCc1ccc(cc1)CCl,TN,0.8
[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,TN,0.5652173913043478
CN(CCC=C1c2ccccc2CCc2c1cccc2)C,TN,0.5555555555555556
Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP,0.6363636363636364
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,TP,0.8
CCNC(=O)CCC(C(=O)O)N,TN,1.0
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],TP,0.8
ClCBr,NA,0.0
Cc1cc(ccc1N)c1ccccc1C,TP,0.6923076923076923
ClCC(CCl)O,TP,0.5
COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,FP,0.35294117647058826
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,1.0
CC(=O)OCc1ccccc1,FP,0.6363636363636364
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],TP,0.8
OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,FP,0.35
CC12OOC1Oc1c2cccc1,TP,0.4375
OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,FP,0.5454545454545454
Clc1cc(N)c(c(n1)C(=O)O)Cl,TN,0.5714285714285714
OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN,0.5555555555555556
CCCCCCCCOC(=O)C(=C)C,TN,1.0
CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,FP,0.4117647058823529
OCCNC(=O)N(CCCl)N=O,TP,0.6923076923076923
c1ccc(cc1)c1ccc(cc1)OCC1OC1,TP,1.0
C(Sc1ccccc1)CSc1ccccc1,TN,0.4444444444444444
c1ccc(nc1)c1cccc(n1)c1ccccn1,TP,0.8571428571428571
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],TP,0.8571428571428571
CCO[P@@](=O)(N(C)C)C#N,NA,1.0
COc1ccc(cc1)O,TN,0.6666666666666666
OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,TN,0.42105263157894735
Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,TN,0.34615384615384615
ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,FP,0.42857142857142855
ClCc1c2ccccc2c(c2c1cccc2)CCl,TP,0.75
Clc1ccc(c(c1)Cl)C(=O)O,TN,0.7
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,TP,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,TP,0.9696969696969697
OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,TN,0.34782608695652173
CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP,1.0
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,TP,0.7692307692307693
COc1ccc2c(c1)[nH]c1c2CCN=C1C,TN,0.8888888888888888
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP,0.5333333333333333
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,TN,0.9583333333333334
CN(NC(=O)CCC(=O)O)C,TN,0.3333333333333333
CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,TN,0.32558139534883723
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,TN,0.6
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,FP,0.5625
Nc1ccc(cc1F)c1ccc(c(c1)F)N,TP,0.5555555555555556
ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,TP,0.5
BrCCC(CCBr)(CO)CO,TP,0.375
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP,0.6666666666666666
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,TP,1.0
O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,TP,0.6521739130434783
CSC(/C=N/O)(C)C,TN,1.0
CCCOc1ccc(cc1N)N,TP,0.6153846153846154
c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,TP,0.8181818181818182
OCCNC(=O)C(O)C,TP,1.0
c1ccc(cc1)N=Nc1ccccc1,TP,1.0
CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,TN,1.0
n1ccncc1,TN,0.3333333333333333
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,0.96875
OCCP(=O)(O)O,NA,0.3333333333333333
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,TP,1.0
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,FN,0.6046511627906976
OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,TP,0.36363636363636365
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,TN,1.0
O=NN1CCC[C@@H](C1)C,TP,0.5555555555555556
Cc1ccc(cc1)CC1OC1,TP,1.0
COc1cc2c(cc1OC)nc1c(c2O)cccc1,TP,0.6153846153846154
Oc1cc2nnsc2c(c1)C(=O)O,TN,0.5333333333333333
COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP,0.7407407407407407
CC(=O)Nc1cccc2c1ncc(c2)F,TP,0.6470588235294118
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,TN,0.3125
OCC1OC(CC1O)n1ccc(=O)[nH]c1=O,TN,1.0
Br/C=C/Br,NA,0.25
Clc1ccccc1S(=O)(=O)N,TN,0.38461538461538464
[O-][N+](=O)c1ccc2c(c1)cccn2,TP,0.8461538461538461
COP(=O)OC,NA,0.0
CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],NA,0.4
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP,0.5263157894736842
CCOC(=O)C(=O)C,TN,0.36363636363636365
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,FN,0.7272727272727273
Cc1ccc(cc1)O,TN,0.75
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,FP,0.35714285714285715
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,TN,1.0
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,1.0
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,0.8787878787878788
Oc1cccc(c1)O,TN,0.8
Clc1cc(Cl)c(c(c1)Cl)Cl,TN,0.8
CCCCN(CCC(=O)O)N=O,TP,0.6923076923076923
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,TN,0.9583333333333334
CCCN(CCCC(=O)O)N=O,TP,0.75
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],FP,0.4375
CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP,0.8636363636363636
CCCCOP(=O)(OCCCC)OCCCC,TN,0.875
CC(C1=CC(=O)C(=CC1=O)C)C,TN,0.5
BrC(C1=C(Br)C(=O)OC1O)Br,TP,0.5384615384615384
O=C1NC(=O)C(=C1Cl)Cl,NA,0.2857142857142857
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,TN,0.7692307692307693
CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,TN,0.6
O=NN1CCc2c(C1)cc(c(c2)OC)OC,FN,0.3157894736842105
C1CCCN1,TN,0.75
ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,NA,0.0
CC(=S)N,NA,0.0
O=C1OC(=O)c2c1cccc2,TN,0.5
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,TP,0.9
ClC/C(=C(\C(=O)O)/Cl)/C=O,FN,0.5454545454545454
CCCCCCCCCCCC=C,TN,1.0
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN,0.6111111111111112
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,TP,0.6
NCC=C,TN,0.3333333333333333
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN,1.0
Nc1cc2nc3ccccc3nc2cc1O,TP,0.5454545454545454
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,0.64
Cc1cc(nc(n1)O)C1CC1,TN,0.5
CC(CC(C)(C)C)(CC(C)(C)C)S,NA,0.25
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,TP,0.8888888888888888
CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,FP,0.625
[O-][N+](=O)c1c2ccccc2cc2c1cccc2,TP,0.9
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,TP,0.8333333333333334
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,TP,1.0
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,TN,1.0
NC(=O)c1c(Cl)ccc(c1Cl)O,TN,0.5833333333333334
O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],FP,0.43478260869565216
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,FP,0.9090909090909091
C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,NA,0.65
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,TP,0.5294117647058824
COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,TN,0.48
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP,0.7857142857142857
C=CC(=O)NCNC(=O)C=C,FN,0.4444444444444444
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN,0.6923076923076923
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN,1.0
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,TN,1.0
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,TN,0.8636363636363636
N1[C@H]([C@H]1c1ccccc1)c1ccccc1,TP,1.0
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,TP,1.0
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP,1.0
ClSC(Cl)(Cl)Cl,NA,0.0
Cc1cc(=O)[nH]c(=S)[nH]1,NA,0.2857142857142857
CNC(=O)Oc1cc2ccccc2c2c1cccc2,TP,0.7692307692307693
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,TN,1.0
OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP,0.8636363636363636
Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP,0.6842105263157895
Nc1nc2c(s1)ccc1c2cccn1,TP,0.4375
Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP,1.0
Nc1nc(nc(n1)Cl)NC(C)(C)C,TN,0.6153846153846154
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,0.28
O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,TN,0.5161290322580645
Cl[C@H](C#N)Br,NA,0.0
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,TN,1.0
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,TN,0.5384615384615384
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN,1.0
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.6875
ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],TP,0.7142857142857143
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,TP,0.8
Br[C@@H](C=O)CBr,NA,1.0
CNC[C@@H](c1cccc(c1)O)O.Cl,TN,0.9230769230769231
CCCCC=O,TN,0.8571428571428571
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,FP,0.5
ClCC(F)(F)F,NA,0.0
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP,0.7647058823529411
CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,FP,0.4375
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,TN,1.0
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],FN,0.6666666666666666
CCOS(=O)(=O)c1ccc(cc1)C,TP,0.6363636363636364
CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,TN,0.5263157894736842
Nn1c2ccncc2c2c1cccc2,TP,0.4666666666666667
ClC/C=C\Cl,TP,1.0
[O-][N+](=O)[CH-]C,TN,0.3333333333333333
Cc1ccc(c(c1)[N+](=O)[O-])C,TP,0.7272727272727273
CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP,0.6470588235294118
O=NN(c1cccnc1)C,TN,0.5
OCCNCCO,TN,0.5714285714285714
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,TP,1.0
CCOc1ccc(cc1)N,TP,0.8
Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN,1.0
C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,TN,0.5
ClC(C#N)Cl,NA,0.0
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,0.7333333333333333
C1CCC(CC1)N=C=NC1CCCCC1,TN,0.375
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,NA,0.7777777777777778
CCCCOC(=O)CCC,TN,0.7272727272727273
COc1cc(O)nc(n1)NC(=O)N,TN,0.8333333333333334
CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,TN,0.45
CCCCN(CCC)N=O,TP,0.875
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,TN,0.5769230769230769
CCCCCN(N=O)CCCCC,TP,1.0
O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,FP,0.42857142857142855
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP,0.8333333333333334
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,FP,0.631578947368421
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP,0.6875
[O-][N+](=O)c1cccc(c1N)O,FP,0.75
C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,TN,1.0
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,TN,0.7407407407407407
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,TN,0.8095238095238095
Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,TP,0.6538461538461539
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN,1.0
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,TP,0.7727272727272727
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,TN,1.0
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,TP,0.7
N#N=NCC(C(C(C(C=O)O)O)O)O,TP,0.6
O1CCC2(CC1)CO2,FN,0.4444444444444444
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,FP,0.7857142857142857
OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,TN,0.2916666666666667
CC(=[N+]([O-])[O-])C,NA,0.2857142857142857
OCc1c2ccccc2c(c2c1cccc2)C,TP,0.7272727272727273
Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],TP,0.3157894736842105
CCCCCl,TN,0.8333333333333334
Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],TP,0.5
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,TN,0.6153846153846154
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN,0.5769230769230769
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,TN,0.6666666666666666
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN,0.6896551724137931
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,TP,0.5
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,0.84
CSCCl,NA,0.0
CC(CC(O)C)C,TN,1.0
CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,TN,0.38095238095238093
ON1C(C)(C)CCCC1(C)C,TN,0.4444444444444444
CC(C(=O)NCc1ccccc1)Cl,FP,0.46153846153846156
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP,1.0
Nc1cnn(c(=O)c1Cl)c1ccccc1,FN,0.375
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,TN,0.9444444444444444
O=C1CCC(=O)O1,TN,0.3333333333333333
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,TN,1.0
C[C@@H]1CN(N=O)[C@H](CN1N=O)C,TP,0.75
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,FP,0.4
O=C1C=C/C(=N/C(=O)C)/C=C1,TN,1.0
Nc1cn[nH]c(=O)c1Cl,TN,0.46153846153846156
OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,TN,0.2857142857142857
C[C@]1(OC1)c1ccc(cc1)c1ccccc1,TP,1.0
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,TP,0.7777777777777778
OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP,0.8
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,0.3333333333333333
O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,TP,0.40625
Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,TP,0.6363636363636364
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,FP,0.5294117647058824
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,TP,0.8
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,TN,1.0
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,0.9375
Fc1ccc2-c3c(C(c2c1)C)cccc3,TP,1.0
Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,TN,0.4444444444444444
CCN=[N+](C)[O-],TN,0.4444444444444444
CC/C=C/C,TN,0.4
COc1ccc(cc1)CC1OC1,TP,0.75
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN,0.8571428571428571
O=C1OC2=CCO[C@H](C2=C1)O,NA,0.0
Brc1ccc2c(c1)C1OC1C1C2CCCC1,TN,0.6875
Brc1ccc2c(c1)[nH]c(c2)C(=N)N,TN,0.5333333333333333
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,TN,0.9629629629629629
Oc1ncnc2c1cccc2,FP,0.42857142857142855
O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,TP,0.72
Nc1[nH]nc(n1)N,TN,0.42857142857142855
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,TN,0.6190476190476191
OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,TN,0.45
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,TP,1.0
CC(OC(=O)C)C,TN,0.5
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,TP,0.6923076923076923
OOC(c1ccccc1)(C)C,FN,0.625
CCSCC[C@@H](C(=O)O)N,TN,0.5833333333333334
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,TN,0.6521739130434783
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,TN,0.375
C/C=N/N(C=O)C,NA,0.3
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,TN,0.42857142857142855
c1ccc2c(-c3ccccc3C3C2N3)c1,TP,1.0
CCCCC/C(=C/c1ccccc1)/C=O,TN,1.0
O=c1[nH]cc(cc1O)C(F)(F)F,FN,0.46153846153846156
Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP,0.8461538461538461
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,TN,1.0
c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,TP,1.0
CCCCCCCCCCO,TN,1.0
CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,TN,0.27586206896551724
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,TN,0.5652173913043478
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,FN,1.0
CC(=C)C(Cl)C,FN,0.2857142857142857
OCCc1ccccc1[N+](=O)[O-],TP,0.6153846153846154
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,TP,0.7391304347826086
ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,TP,1.0
CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,TP,1.0
COc1ccc(cc1)[Se]c1ccc(cc1)OC,TP,0.5714285714285714
C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,TN,0.3
COc1cccc2c1nc1occc1c2OC,TP,0.8235294117647058
O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,TP,0.7
Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,TP,0.92
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP,0.8461538461538461
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,TP,0.6923076923076923
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,TP,1.0
CN(/N=N/c1ccc(cc1)Cl)C,TP,1.0
CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP,1.0
COCCN(c1c(C)cccc1C)C(=O)C(=O)O,TN,0.47368421052631576
O=C([C@]1(C)OC1)Nc1ccccc1,TP,1.0
ONc1ccc2c(c1)cccc2,TP,1.0
COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,TP,0.23529411764705882
CC(=O)Nc1cnc2c(c1)cccc2,FP,0.5882352941176471
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,TP,0.7894736842105263
O[C@@H](c1ccccc1)[C@H](N)C,TN,0.5454545454545454
ONc1ccc2c(n1)n1cccc(c1n2)C,TP,0.55
CNc1ccc2c(c1C)nc(cn2)C,TP,1.0
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,TP,1.0
OC(=O)c1ccc(cc1N)S(=O)(=O)C,TN,0.6666666666666666
NC(=O)Nc1nc2c([nH]1)cccc2,FN,0.35714285714285715
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,FN,0.6666666666666666
ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,TP,0.25
CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,TN,0.9047619047619048
Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP,0.8888888888888888
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,TN,0.42857142857142855
CCCCCCCCCCCCCl,TN,1.0
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,TN,0.7241379310344828
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,TN,0.56
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,FP,0.4782608695652174
CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP,0.7222222222222222
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,TN,0.5
CCCCOC(=O)c1ccc(cc1)O,TN,0.7692307692307693
C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,FP,0.75
CCN(C(=O)N(C)C)N=O,TP,0.5454545454545454
COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,TP,0.23529411764705882
[O-][N+](=O)NC(=N)N(N=O)CCC,TP,0.7857142857142857
O=Nc1ccccc1C,TP,0.5454545454545454
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP,1.0
O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,NA,0.6176470588235294
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,TP,0.76
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP,1.0
NCCC(N)C,TN,1.0
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,TN,1.0
O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,FP,0.8666666666666667
CC(=O)CCC(=O)C,TN,0.5
C=CC(=O)OCCOCCOC(=O)C=C,TN,1.0
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],TN,0.5
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,FN,1.0
Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.45454545454545453
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,TP,1.0
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,FP,0.9523809523809523
OCC=O,FP,0.2857142857142857
CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,TN,0.72
c1ccc2c(c1)nc1c(c2)cccc1,TP,0.6363636363636364
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,TP,0.625
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,TN,0.4
CC(C(CBr)Br)Cl,TP,1.0
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN,0.6521739130434783
Cc1cnc2c(n1)c1ncn(c1cc2)C,FP,0.5882352941176471
CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,TN,0.6666666666666666
Cc1cccc(c1)C(=O)Cl,TP,0.8
[O-]C(=O)Cc1cccc2c1cccc2.[Na+],FP,0.9
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,TN,0.8
CCCNc1snc2c1cccc2,TN,0.7857142857142857
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FN,1.0
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,0.22727272727272727
CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,TP,0.9444444444444444
Nc1ccc(cc1)N,TP,0.75
Oc1cccc(c1C)O,TN,0.625
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
CO[C@@H]1OC1(C)C,TP,1.0
BrCc1ccc(cc1)[N+](=O)[O-],FN,0.8181818181818182
Cl[C@@H](C=C)CCl,TN,0.3333333333333333
NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,TP,0.43243243243243246
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,1.0
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,TP,0.6111111111111112
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,TP,0.9333333333333333
NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,TN,0.21052631578947367
[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],TP,0.6875
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN,1.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,TP,0.75
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,TN,0.9444444444444444
N#CCC#N,NA,0.0
CC[C@H](N)C,TN,0.375
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP,0.75
[O-][N+](=Nc1ccccc1)c1ccccc1,FN,1.0
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,TP,0.9090909090909091
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,FP,1.0
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,TP,0.5806451612903226
OCc1cc2ccc3c4c2c(c1)ccc4ccc3,FN,0.8888888888888888
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,1.0
COc1ccc(cc1)C[C@@H]1OC1,TP,0.75
ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,TN,1.0
C=CC(=O)OCCOC(=O)C=C,TN,0.75
FC(C(Cl)(F)F)(Cl)F,TN,0.3333333333333333
ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,TP,0.6363636363636364
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,TP,0.8181818181818182
Clc1ccc(c(c1)C(=O)O)Cl,TN,0.6
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,TP,0.5882352941176471
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],TN,0.9230769230769231
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,TP,0.9333333333333333
c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,TP,1.0
CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,TN,0.6521739130434783
Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,TP,0.6923076923076923
CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,FP,0.4782608695652174
c1cnc2c(c1)c1c(cc2)CCC2C1O2,FN,0.7647058823529411
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,0.7333333333333333
COc1cc(C=O)ccc1O,TN,0.8181818181818182
O=Cc1ccccc1O,TN,0.5833333333333334
N#Cc1cc(c2ccncc2)c([nH]c1=O)C,TN,0.5555555555555556
CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,FP,0.2962962962962963
OCCN(CCO)C,TN,0.6666666666666666
OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,FP,0.4
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,FN,0.6428571428571429
COc1ccc2c(c1)[nH]c1c2ccnc1C,TP,0.7058823529411765
ClC/C=C/CCl,TP,1.0
O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,TP,0.5
CCN=[N+](CC)[O-],TN,1.0
O=C1C=CC(=O)C=C1,TN,0.42857142857142855
COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,FP,0.5625
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],TP,0.9333333333333333
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,NA,0.9473684210526315
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,0.3448275862068966
CCc1cc(cc(c1N)CC)c1ccccc1,FP,0.6
O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,FP,0.7
O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,TP,0.75
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],TP,0.9615384615384616
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN,1.0
[O-][N+](=O)OCCN([N+](=O)[O-])C,TP,0.6428571428571429
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,NA,1.0
[O-][n+]1cccc2c1c(O)ccc2,FP,0.5384615384615384
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,TP,0.7222222222222222
CCCCN(CC(=O)C)N=O,TP,0.6428571428571429
Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,TN,0.3548387096774194
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN,0.5833333333333334
Cc1cc2CCCc2c2c1c1ccccc1cc2,FP,0.6470588235294118
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],FP,1.0
NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],TP,0.625
CN(/N=N/c1ccc(cc1)Br)C,TP,1.0
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP,0.8333333333333334
CNC(=O)ONC(=O)C,TP,0.4
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,FP,0.8947368421052632
O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.45454545454545453
CC(COS(=O)(=O)C)C,TP,0.5
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,0.8269230769230769
N#C/C(=C\c1ccccc1Br)/C(=O)OC,TN,0.375
CCOO,TP,0.2857142857142857
O=Nc1ccc(cc1)O,TP,0.5
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,FP,0.5454545454545454
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,TP,0.6666666666666666
COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,TP,1.0
Cc1ccccc1c1nc2c(o1)cccc2,TN,0.7333333333333333
COCCCN,TN,0.3076923076923077
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],TP,0.6363636363636364
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,TN,0.6666666666666666
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,TP,0.8
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,FN,0.4444444444444444
C1CCCC1,TN,0.3333333333333333
C=CN=Nc1ccccc1,TP,0.375
OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,TN,1.0
CN1COCN(C1=N)Cc1cnc(s1)Cl,TN,0.631578947368421
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,TN,1.0
OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,TP,0.75
Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,TP,0.9090909090909091
CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,FN,0.5384615384615384
C1COCCS1,NA,0.0
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,TP,0.9444444444444444
Oc1cc2ccccc2c(c1)O,TP,0.8
Fc1ccccc1c1ccccc1,FP,0.7777777777777778
COc1ccn(c(=O)n1)CC(CN=N#N)O,TP,0.65
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],TP,0.55
Cn1nc(c(c1)C(=O)O)C(F)F,TN,0.2916666666666667
N#Cc1cccc(c1)C,TN,0.7777777777777778
OCC(CO)(C)C,TN,0.4
CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,TP,1.0
N#C/C(=C\c1ccco1)/C(=O)OC,TN,0.5882352941176471
O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],TP,0.5238095238095238
Nc1ccccc1N,FN,0.6
CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,TN,0.7368421052631579
OC(=O)C(Cc1ccc(cc1)O)N,FP,0.75
OC(=O)CCc1ccccc1,TN,0.375
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,TN,0.7857142857142857
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP,0.875
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,TN,1.0
Nc1ccc(cc1)N=Nc1ccc(cc1)N,TP,1.0
O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,TP,1.0
COc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN,1.0
CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,TN,0.631578947368421
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,TN,1.0
CC(=O)OCc1ccc2c(c1)OCO2,FP,0.5294117647058824
BrCCOC(=O)C=C,FN,0.5
O=C1NC(=O)NC(=O)C1(O)O,TN,0.2857142857142857
c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,TP,1.0
ONc1cccc(c1)C,TP,0.7777777777777778
Oc1ccc(c(c1)Cl)Cl,TN,0.6666666666666666
O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP,0.7058823529411765
C/C(=N/O)/CC,NA,1.0
O=CN(C)C,NA,0.0
Nc1cccc2c1nc1cccc(c1n2)N,TP,1.0
Fc1cccc2c1nccc2,TP,0.6666666666666666
C1CC2=CC3C(C=C(C1)O2)O3,NA,0.2222222222222222
OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,TP,0.8823529411764706
n1ccc(cc1)c1ccccn1,TP,0.7777777777777778
CC1=CC(=O)C(=CC1=O)C,TN,0.7142857142857143
ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,TP,0.48
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],TN,0.8
CCN(c1ccc(cc1)[N+](=O)[O-])CC,TP,0.75
O=NN1CC(=O)NC1=O,TP,0.46153846153846156
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN,0.7272727272727273
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,TP,0.6
Oc1cccc2c1OC(C2)(C)C,TN,0.5333333333333333
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,FP,0.8333333333333334
CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,TN,0.30434782608695654
ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,FP,0.8
NC(C(=O)O)Cc1ncn[nH]1,TN,0.2857142857142857
C1CC23C(C1)(O3)C=CC=C2,NA,0.0
O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],FP,0.9285714285714286
CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP,0.7058823529411765
OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN,1.0
Nc1ccc(cc1)S(=O)(=O)N,FP,0.5454545454545454
CN(c1ccc(cc1)/C=C/c1ccccc1)C,FN,0.625
Clc1ccc(cc1)Br,TN,0.75
CC1=CC2CCCCC2c2c1cccc2,TP,0.5625
NC(C(=O)O)Cc1ccccc1,TN,1.0
O=C1CCc2c(O1)cccc2,TN,0.2857142857142857
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,TN,0.4722222222222222
CN(N)C,NA,0.0
CC1CS1,NA,1.0
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP,0.9375
CC(=O)Nc1ccc2c(c1)nccc2,TP,0.8
CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP,0.6111111111111112
Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP,0.7
O=C(c1ccccc1)OOC(C)(C)C,FN,0.5
ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP,0.6923076923076923
C=C[Si](Cl)(Cl)C,NA,0.0
Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,TN,1.0
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN,0.9444444444444444
CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,TN,0.5185185185185185
O=Nc1ccc(cc1)N(C)C,TP,0.5454545454545454
OC(=O)COc1ccc(cc1Cl)Cl,TN,0.9166666666666666
C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,FP,0.8181818181818182
C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,TN,0.5384615384615384
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,TP,0.7666666666666667
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,TP,0.8636363636363636
Brc1cccc(c1)[N+](=O)[O-],TP,0.8
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,NA,0.3333333333333333
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN,0.8421052631578947
Oc1ccc(c(c1)O)C(=O)O,TN,0.7
Nc1ccc2c3c1-c1ccccc1-c3ccc2,TP,1.0
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,TP,0.7272727272727273
CC(Br)(C)C,FN,0.25
O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,FN,0.6666666666666666
C1CCCCC1,TN,0.3333333333333333
CCOc1nc(ns1)C(=O)O,NA,0.3333333333333333
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,TN,0.65