O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN
Oc1ccc(c2c1c(O)c1ccccc1c2O)O,TP
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,TP
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,FN
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,TP
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,TN
CCSCCSP(=O)(OC)OC,TN
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP
CCCCCCCCO,TN
C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,TP
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,TP
Oc1cccc(c1)N(C)C,TP
OCC(c1ccc(cc1)NC(=O)N(C)C)C,TN
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],TN
OCCN(C)C,TN
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
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
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,FP
OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,TN
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
ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,TP
c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,TN
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP
ClCc1c2ccccc2c(c2c1cccc2)C,TP
[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
OC(=O)CC(C(=O)O)O,TN
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
CN(CCN(c1ccccn1)Cc1cscc1)C,TN
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,TP
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,TP
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,TP
O=C1C=CC(=O)C(=C1)C,TN
O=C(c1ccccc1)/C=C/c1ccccc1,TN
OC(=O)O,TN
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,TN
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,TP
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,TP
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,TP
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN
N=C(NC(=N)N)NCCc1ccccc1,TN
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,TN
Oc1cc(O)cc(c1)O.O.O,TN
Cc1cc(cc(c1)C)[N+](=O)[O-],TP
CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,TP
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,TP
CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,TN
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,TN
Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP
COc1ccc(cc1)N,TP
BrCc1ccccc1CBr,FP
Nc1nc2c(n1C)ccc1c2ccnc1,TP
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,TN
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,TP
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,TP
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,TN
OCC(C(CO)O)O,TN
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,TN
OCc1ccc(cc1)OC(=O)C,TN
CCCC(=O)Nc1snc2c1ccc(c2)Cl,TN
OC(=O)/C=C/C=C/C(=O)O,TN
COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,FP
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,TN
O=Cc1ccc2-c1cocc2COC(=O)C,TP
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],TP
CC(C[C@H](O)C)C,TN
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,TN
Cn1sc(cc1=O)Cl,NA
[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,TP
OCc1ccc(cc1)NNC(=O)C,FN
c1ccc2c(-c3ccccc3C3C2O3)c1,TP
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
[O-][N+](=O)c1cc(ccc1O)c1ccccc1,FP
OC(=O)c1ccccc1,TN
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN
O=C([C@]1(C)OC1)NCc1ccccc1,TP
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,TP
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,TP
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,TP
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP
[O-][N+](=O)c1cc2c(Cl)nsc2cc1,TP
[O-][N+](=O)c1cc2ccccc2cc1C,FP
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,NA
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN
C/C(=C\C)/C#N,TN
COC(=O)c1occ(c1c1ccccc1)c1ccccc1,TN
Fc1cc2ccccc2c2c1cccn2,TP
CCCCN(C(=O)N)N=O,TP
CCCCCCCCCCCCCCCCN,TN
Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,TP
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,TP
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,FP
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],TP
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
CC(=O)OCc1c2ccccc2cc2c1cccc2,TP
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,TP
c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
NCCN1CCNCC1,FP
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,TN
Cc1ccc2c(c1)nccc2,TP
CC(OS(=O)(=O)c1ccc(cc1)C)C,FN
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
CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,TP
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],TN
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,TN
NCCNCCNCCNCCN,TP
Fc1ccc2c(c1F)nccc2,TP
COC(=O)Nc1nc2c([nH]1)cccc2,FN
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,TN
OCCCN(N=O)CC,TP
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN
C[N+]1(C)CCCCC1.[Cl-],TN
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,TP
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,TP
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN
Nc1ccc(cc1)S(=O)(=O)O,TN
[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP
C=CCc1ccccc1OCC(CNC(C)C)O,TN
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP
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
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,TP
O=C1c2cc3ccccc3cc2-c2c1cccc2,FN
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,TP
ClCCN(c1ccc2c(c1)cccc2)CCCl,TP
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,FP
ONC(=O)c1ccccc1,TP
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,FP
Nc1ccc(c2c1cccc2)N,TP
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP
COc1cccc2c1OC1(C2(C)OO1)C,TP
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,TP
COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,TN
Nc1ccc(cc1)Sc1ccc(cc1)N,TP
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,TP
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,TP
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,TP
c1ccc(cc1)NN=Nc1ccccc1,TP
Cc1cccc2c1cccc2,FP
CCCCO,TN
Nc1cccc2c1cc1ccccc1n2,TP
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,FP
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],TP
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,TP
CCCCN(N=O)CCCC,TP
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,TN
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,TP
ON(c1ccccc1)C(=O)C,FP
Oc1cccc2c1OC(C2O)(C)C,TN
[O-][N+](=O)c1[nH]cnc1c1ccccc1,FN
CNc1ccc2c(c1N)cccn2,FP
Cc1ccc(cc1)c1nc2c(o1)cccc2,TN
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,TN
CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP
CC(c1ccccc1)CN=N#N,TP
COc1nsc2c1cccc2[N+](=O)[O-],TP
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,FP
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],TP
CCCC(=O)Cl,TP
Clc1ccc(cc1)c1nc2c(o1)cccc2,TN
CCNc1snc2c1cccc2,TN
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
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
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],FP
Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
c1cnc2c(c1)ccc1c2cccn1,TP
CC(=O)c1ccccc1,TN
ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],TN
CC(=O)OCN(N=O)CCCl,TP
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,TP
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,TN
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],TP
NCC1(C)CC(N)CC(C1)(C)C,NA
Oc1ccc2c(c1N)cccc2,TN
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,TP
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,TN
[N-]=[N+]=NC[C@H](C(=O)O)N,TP
[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,TP
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,TN
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,TP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,TP
[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,TP
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,FN
OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,FP
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP
OC(COc1cccc2c1C=CC2)CNC(C)C,TN
Nc1c(C)n(n(c1=O)c1ccccc1)C,FP
Nc1cccc2c1c(N)ccc2,TP
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP
Brc1c(C)c(Br)c(c(c1Br)Br)Br,TN
OCCc1cn(c2c1cccc2)N=O,TP
C/C=C/c1cc(OC)ccc1OC,TN
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,TP
ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,TP
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
Nc1ccc(c(c1)O)C,TP
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,TP
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,TN
c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,TP
O=NN(c1ncn(c1C(=O)NC)C)C,FP
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,TP
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,TP
O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,TN
[O-][N+](=O)c1cccc(c1C)N,TP
CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],FP
C[n+]1c2ccccc2cc2c1cccc2N,TP
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,TP
OCCN(c1ccc(cc1)C)CCO,TP
ClC(=O)c1ccccc1,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,TP
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
OCc1ccnc2c1cccc2,FP
OCC(=O)Nc1c(CC)cccc1CC,FN
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,FP
Clc1ccc(c(c1)[N+](=O)[O-])N,TP
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,TP
ON1c2ccccc2C(=O)C1(C)c1ccccc1,TN
OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,TN
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,FN
n1ccc2c(c1)cnnc2,TN
CCC(=O)OCc1ccccc1[N+](=O)[O-],TN
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,TP
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],TN
CCOCCOCCOCC,TN
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,FP
Cc1ccccc1,TN
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,TN
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,FP
[O-][N+](=O)c1nc[nH]c1c1ccccc1,FN
[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,TP
BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,TP
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,TP
Fc1ccc(c2c1ccc1c2nccc1)F,TP
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],TP
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,TP
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,TP
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,TP
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,TN
COc1cc2cccnc2c(c1)[N+](=O)[O-],TP
Clc1cccc2c1c1ccccc1o2,FP
N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,TP
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,FP
CCOC(=O)C(=C)C,TN
ClCc1ccc(cc1)[N+](=O)[O-],TP
ONc1ccc(cc1C)C,TP
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN
O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,TP
Clc1cccc(c1)[N+](=O)[O-],FP
OC(=O)COc1ccc2c(c1)cccc2,FP
Nc1ccc(c(c1)O)[N+](=O)[O-],TP
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,TP
CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,TN
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
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,TP
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,FN
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP
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
Clc1ccc(cc1)CC1OC1,TP
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP
Fc1c(F)c(F)c(c(c1Cl)F)Cl,TN
C=CCOc1ccccc1OCC(CNC(C)C)O,TN
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,TP
N#Cc1ccc2c(c1)nc([nH]2)N,TP
O=NN1CCO[C@H](C1)O,TP
Cc1ccc(c(c1)O)N,TP
On1nnc2c1cccc2.O,TN
O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FP
Cc1c(N)cccc1N=Nc1cccc(c1C)N,TP
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN
COc1cc(ccc1O)C[C@H]1CO1,TP
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
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,TP
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
O=C/C(=C\c1ccccc1)/C,TN
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,FP
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,TN
CCCCCCCCCCCCCC=C,TN
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,TN
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,TN
Nc1ccc(cc1C)c1ccc(c(c1)C)N,TP
C[C@H](C(=O)N)Br,TP
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,TN
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,TP
COc1ccc(cc1N)N,TP
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,TN
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
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,FN
OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,FN
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,TP
ON1C(C)(C)CC(C1(C)C)C(=O)N,TN
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,TN
BrC(C1=C(Cl)C(=O)OC1O)Br,TP
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP
OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O,TN
OC(=O)CC[C@@H](C(=O)O)N.[Na+],TN
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,FN
CC(=O)n1ncc(c(c1=O)Cl)Cl,TN
COc1nc(NC(=O)N)nc(c1)OC,TN
Oc1ccc2c(c1)cc[nH]2,TN
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
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,TP
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,TP
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
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,TP
Fc1cnc2c(c1)c(F)ccc2,FP
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,TP
Nc1ccc(cc1)/C=C/c1ccccc1,TP
Clc1cc2ccccc2c2c1cccc2,TP
N#[N+]c1ccc(cc1)[N+](=O)[O-],TP
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,TN
OC(=O)C/C(=C/C(=O)O)/C(=O)O,TN
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,TN
CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,TN
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,TP
OC(=O)COc1ccc(cc1Cl)Cl.[Na+],TN
Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP
OCC(CO)O,TN
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN
CC[C@H](OS(=O)(=O)C)C,TP
Clc1nncc2c1cccn2,FP
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,FP
c1ccc2c(c1)ccc1c2ccc2c1ccnc2,TP
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,TN
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP
OC(=O)c1ccccc1N,FP
O=C/C=C/c1ccc(o1)[N+](=O)[O-],TP
CCCCCCC=C,TN
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,FP
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,TP
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,TP
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,TP
ClCCN(P(=O)(OCCC(=O)O)N)CCCl,TP
CCCCCCCC1CCC(=O)O1,TN
Nc1ccc(cc1)/N=N/c1ccc(cc1)N,TP
CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,TP
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
NCCCN(CC)CC,TN
COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,TP
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,NA
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,TP
CNC[C@H](c1cccc(c1)O)O,TN
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,TP
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,TP
Nc1ccccc1c1ccccc1.Cl,TP
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,TN
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,TN
Nc1nc(nc(n1)O)NC(C)(C)C,TN
OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,FN
c1cc2ccc3c4c2c(c1)ccc4ccc3,TP
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,FP
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,TN
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,TP
COCCO,TN
CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,TP
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,TP
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,TP
CO[P@](=O)(NC(=O)C)SC,NA
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,TP
c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,TP
CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN
O=C1CCCCCCCCCCCC(=O)OCCO1,TN
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],TP
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
O/N=C(/c1cc(O)c(c(c1)O)O)\N,TP
Cl/C=C(/C(Cl)Cl)\Cl,TP
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
CCOC(=O)C(=C)C#N,TN
CCOc1ccc(cc1N)NC(=O)C,TP
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,FP
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,TP
COc1c2cc(OC)ccc2nc2c1cco2,TP
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,TP
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,TP
CCCCN(CCCC)CCCC,TN
NC(C(=O)O)CS/C=C/Cl,FN
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,TN
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,TP
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,FN
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,TP
Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,TP
O=CNc1ccc2-c3c(Cc2c1)cccc3,TP
OC(=O)c1ccc(cc1)Cl,TN
O=NN(Cc1ccc(cc1)Cl)C,TP
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,FP
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,TP
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,TN
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,TN
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
Cc1cc(C)cc(c1)N,FN
BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,NA
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,NA
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,FP
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP
OC(=O)Cc1ccc(cc1)NC(=O)C,TN
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,FN
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,TP
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,TP
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,TP
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,TP
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,TN
Cc1ccc2c(c1)cccc2C,FP
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
COc1cc(ccc1N)c1ccc(c(c1)OC)N,TP
OC(=O)Cc1cccc2c1cccc2,FP
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,TP
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,TN
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,TP
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,TP
CCOC(=O)OCC,TN
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,TP
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,NA
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,TN
ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,TP
C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP
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
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN
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
CCOc1ccccc1[N+](=O)[O-],FN
CC(=O)Nc1ccc(cc1)Oc1ccccc1,TP
Nc1ccc(c2c1cccc2)S(=O)(=O)O,TN
CNS(=O)(=O)c1ccc(cc1)NC(=O)C,TN
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN
C=C[C@H](c1ccc2c(c1)OCO2)O,TN
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,TN
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN
O=C(c1cccc2c1nccc2)OCc1ccccc1,TN
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,TP
C/C=C/c1cc(OC)c(cc1OC)OC,TP
OC(=O)Cc1ccccc1Cl,TN
COC(=O)c1ccccc1O,FN
CCCCC/C(=C\c1ccccc1)/C=O,TN
NC(=O)c1ccccc1,TN
COc1ccc(cc1)CNC(=O)C(Br)C,TP
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,TN
COP(=O)(O)O,TN
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,FP
O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,TP
CCCN=NC(OO)(C)C,TP
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,TP
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,TP
CNC(=O)O/N=C\C(SC)(C)C,TN
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,TP
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
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP
[O-][N+](=O)c1cccc(c1N)N,TP
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,TN
Fc1ccc2c(c1)c1ncccc1cc2,TP
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,TN
Nc1cccc(c1)[N+](=O)[O-],TP
CC[C@@H](NCCN[C@@H](CO)CC)CO,TN
Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,TP
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,TN
Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,TP
Nc1ccc(cc1)Cl.Cl,TP
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP
COc1ccc(cc1N)[N+](=O)[O-],TP
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP
CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,TP
Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,TN
BrCCCCCBr,TP
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,TN
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
CCOC(=O)c1ccccc1N,TN
c1ccc(cc1)Cc1ccccc1OCC1CO1,TP
CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,TP
ONc1ccc(cc1)N=Nc1ccccc1,TP
CC[n+]1c2ccccc2nc2c1cccc2,TP
O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,TN
Sc1nc2c(s1)cccc2,TN
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,TP
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,TN
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],FN
BrCc1ccc(cc1)CBr,TN
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,TN
OCCNC(=O)[C@H](O)C,TP
OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,TN
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,FP
[O-][N+](=O)c1ccc(c2c1cccc2)C,TP
Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,TP
OCC=C(CCC=C(C)C)C,TN
Clc1ccccc1Cl,TN
O=Cc1c(Cl)cccc1Cl,TN
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],TN
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,FP
Cc1ccc2c(-c3ccccc3C2C)c1,TP
c1cc2cccc3c2c(c1)CC3,FP
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,TP
C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,TN
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,TP
ONC(=O)c1ccccc1O,FN
Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,TN
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP
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
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,TN
OC(=O)C(Cl)(Cl)Cl.[Na+],TN
NC(C(=O)OC(C)(C)C)CN=N#N,TP
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
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,TN
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
[O-][N+](=O)c1ccc2c(c1C)cccc2,TP
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,TN
OCC1OC(CC1O)n1cc(O)c(nc1=O)N,TN
O=CCCN(C(=O)OCC)N=O,TP
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,TP
O=NN1CCC[C@@H](C1)O,TP
CC(Nc1snc2c1cccc2)C,TN
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
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,TN
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
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,TN
C([C@@H]1OC1)C[C@@H]1OC1,FN
Fc1cnc2c(c1)ccc1c2cc(F)cn1,TN
CCc1c2ccccc2cc2c1c1ccccc1cc2,TN
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],TP
[O-][N+](=O)[CH-]CCCC,TN
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,TP
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,TP
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
CC(OC1OC(=O)C(=C1Cl)Cl)C,TP
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,TN
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,TP
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,TN
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN
CCCCCCCCCCCC(=O)NCCO,TN
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,FP
Nc1cccc(c1)c1ccccc1,TP
c1ccc2c(c1)Oc1c(O2)cccc1,TN
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,FN
O=C(c1ccccc1N)OCCc1ccccc1,TN
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,TP
C1CCCCC[C@H]2[C@H](CCCC1)O2,TN
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,TN
OCCn1c(C)ncc1[N+](=O)[O-],TP
[O-][N+](=O)c1cc(N)c(c(c1)N)C,TP
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,TN
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,FN
OC1CC=Cc2c1nccc2,TN
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,TN
CCCCSCC[C@@H](C(=O)O)N,TN
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,TP
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,TP
CCNc1cc2oc(=O)cc(c2cc1C)C,TN
NC(=O)N(c1ccccc1)c1ccccc1,TN
ClC/C=C/Cl,TP
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,FP
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,TN
ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,TP
[O-][N+](=O)c1ccccc1c1ccccc1,FP
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
OC1OC(=O)C(=C1Cl)Cl,TP
O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,TP
Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP
CCCOS(=O)(=O)C,TP
[O-][N+](=O)c1ccccc1[N+](=O)[O-],TP
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,FP
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,FN
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
OC(=O)C(Cl)(Cl)Cl,NA
O=C1C=C(O)C(=O)c2c1cccc2,TP
O[C@@H]1OC(=O)C(=C1C)Cl,TP
NCCCN,TN
NC(C(=O)O)CSCCCl,TP
CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,TN
Clc1cc(Cl)c(c(c1Cl)O)Cl,TN
Clc1cccc(c1)NC(=O)N(C)C,TN
CCCCCCCCC=O,TN
[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP
O=C1CCc2c1c1c(cc2)ccc2c1cccc2,FP
OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],TP
Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,TP
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,TN
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,FN
COc1cc(ccc1O)CC1CO1,TP
c1ccc2c(c1)nccc2,TP
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,TP
OC(=O)Cc1ccccc1[N+](=O)[O-],FN
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,TN
OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O,TN
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN
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
OCC1OC(CC1O)n1cnc2c1ncnc2N,FP
NC(=O)c1c(Cl)cccc1Cl,TN
CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,TP
Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,TN
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
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,TP
O=C1CCC(N1C)c1cccnc1,TN
OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,TN
OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,TN
N[C@@H](C(=O)O)Cc1ccccc1,TN
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
OC(=O)CC[C@@H](C(=O)O)N,TN
OC[C@H](CN(C[C@H](O)C)N=O)O,TP
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
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,TN
CN(c1ccc(cc1)N)C,TP
BrCC(=O)Nc1ccc(cc1)C,TN
Oc1cc2ccccc2c2c1c1ccccc1cc2,FP
O=Cc1cccc(c1)Cl,TN
[O-][N+](=O)c1ccccc1Nc1ccccc1,FP
OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP
N#CCNC(=O)c1cnccc1C(F)(F)F,TN
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],TP
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,TP
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP
COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],FP
ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,TP
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN
N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP
CN(CCCN1c2ccccc2CCc2c1cccc2)C,TN
c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,TP
O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,TP
OC1C2OC2c2c(C1O)ccc1c2cccn1,FP
Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,TP
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP
O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP
[O-][N+](=O)c1cc(ccc1C)C(=O)O,TP
CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
Cc1cnc(c(n1)C)C,TN
Cn1c(N)nc2c1cc(cn2)c1ccccc1,TP
COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,TN
[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],TP
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,TP
[O-][N+](=O)c1ccccc1[O-].[Na+],FP
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,TN
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
COc1ccc(cc1N)C,TP
[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,FN
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,TN
O=C(C(=C)C)OCCOC(=O)C(=C)C,TN
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,TN
CC(CC(=O)C)C,TN
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,TN
Clc1ccc(c(c1)Cc1ccccc1)O,FP
CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,TP
O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],TP
ONc1ccc(c(c1)C)C,TP
Clc1ccc2c(c1)c(N)sn2,TP
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,TP
Clc1cccc2c1cc1ccccc1c2,FP
COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,TP
c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,TP
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,TN
Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,TP
OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,FP
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,TN
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,TP
Cc1cccc2c1-c1ccccc1C2C,TP
CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,FN
[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],FP
O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,TN
OCC(C1OC(=O)C(=C1O)O)O,TN
COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
Nc1ccccc1SCSc1ccccc1N,TP
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],TP
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,TP
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,TP
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,FP
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,FP
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,TP
COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],TP
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
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
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
FC(c1ccc(cc1)Cl)(F)F,TN
C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,TN
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,TP
OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,TP
COc1c2ccc(=O)oc2cc2c1cco2,FN
OC(=O)CC[C@@H](C(=O)O)N.O.N,TN
[O-][N+](=O)c1nc2c(n1C)cccc2,TP
ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,TP
[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,TP
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,TN
CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,TN
CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,TP
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP
CCCCCCCCCC,TN
COc1cc(C=O)ccc1OC,TN
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,FP
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],TP
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,TP
CCCCOCCCC,TN
OC(=O)c1ccc(c(c1)Cl)Cl,TN
OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN
OC(=O)c1ccccc1C(F)(F)F,TN
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,TN
COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,TP
O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],TP
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,TN
COc1nsc2c1cccc2N,TP
Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,TP
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP
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
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,TP
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],TP
CNc1ccc(cc1)/N=N/c1ccccc1,FN
CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,TP
Clc1ccc(c(c1)N)[N+](=O)[O-],TP
Clc1ccc2c(c1)oc1c2cccc1,FN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,TP
NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP
CCCCCN(CCCC)N=O,TP
CNc1ccc2c(c1N)nc(cn2)C,FP
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN
O=C(c1ccccc1O)OCc1ccccc1,TN
[O-][N+](=O)c1cccc2c1[nH]nc2,TP
N#N=Nc1nc2c(n1C)c1ccccc1cc2,TP
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,TN
CCCCON=O,TP
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,TN
N#Cc1ccc2c(c1)n(C)c(n2)N,TP
C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,TP
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
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,TP
OC(=O)CC(C(=O)O)N,TN
CC12OOC2(C)c2c(O1)ccc1c2cccc1,FP
N#Cc1cc(ccc1N)[N+](=O)[O-],TP
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,TP
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
c1ccc2c(n1)c1CCC3C(c1cc2)O3,FP
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,TP
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,TN
CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP
CCNC(=O)C(OC(=O)Nc1ccccc1)C,FP
Nc1ccc2c(c1N=Nc1ccccc1)cccc2,FP
CC(Nc1nc(O)nc(n1)O)(C)C,TN
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,TP
OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP
O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,TN
[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],TP
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,TN
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,TP
CC(OC(=O)COc1ccc(cc1Cl)Cl)C,TN
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,TP
C=CCc1ccc(cc1)O,TN
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,TP
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,TP
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,TN
CC1(C)C2CCC3(C1C2)CO3,TN
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
CN(N=Nc1ccc(cc1)Br)C,TP
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,FP
CCCCNCCCC,TN
Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,TN
ClCCCN(COC(=O)C)N=O,TP
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],FP
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,TN
Cn1c(N)nc2c1cc1ccncc1n2,FN
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP
O=C1CCCCCO1,TN
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP
OC(=O)C(c1ccc(cc1)Oc1nccs1)C,TN
ClCCN(C(=O)NC1CCCCC1)N=O,TP
OC(=O)c1ccccc1Cl,TN
Oc1cc(O)cc(c1)O,TN
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,NA
Cc1ccc(cc1)/N=N/N(C)C,TP
CCCCCCCC/C=C\CCCCCCCC(=O)OC,TN
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,TN
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP
Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,TN
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,TN
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,FP
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP
Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,TP
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,TN
OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,FN
OCc1ccc(cc1)[N+](=O)[O-],TN
CC(CCOS(=O)(=O)C)C,TP
O=C(c1ccccc1N)OC1CCCCC1,TN
C/C=C(\C=O)/Cl,TP
O/N=C/C1N(CCN(C)C)C=CN1C,TN
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
ONc1ccccc1,TP
[O-][N+](=O)c1c(C)cccc1C(=O)O,TP
Nc1ccc(cc1)C(=O)N,FP
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,TP
OC(=O)C1CSSC(C(=O)N1)(C)C,TN
CCCCOc1ccc(cc1)N=O,TP
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,FP
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
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,TN
OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,TN
Cc1cccc2-c3c(C(c12)C)cccc3,TP
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,FP
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,TN
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP
O=CN(c1ccc(cc1)[N+](=O)[O-])O,TP
CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,TN
c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,TP
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,TP
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,TP
C[C@H]1CS1,NA
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,TP
N#C/C=C/C#N,TN
Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,TN
Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,FP
CCCN(C(=O)N)N=O,TP
OC(=O)C(CC(=O)O)(CC(=O)O)O,TN
O=P1(OCc2c(O1)cccc2)Oc1ccccc1,FN
Nc1ccc2c(c1)cccc2,TP
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,TP
[O-][n+]1ncc2c(c1)ccnc2,TN
NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,TP
ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,TN
Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,TN
CCCN(c1snc2c1cccc2)C(=O)CCCl,TP
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,TN
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,FP
Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,TP
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,TN
Nc1cccc2c1c(=O)[nH][nH]c2=O,FP
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
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,TP
CCCCCC(=O)OCC=C,TN
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,FN
OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,TN
Clc1cccc(c1)Br,TN
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
Cn1cnc2c1ccc1c2cccn1,TP
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
Cc1cccc2c1ccc1c2cc2c(c1)cccc2,TP
CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,TP
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,TP
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,FP
O=c1cn[nH]c(=O)[nH]1,TP
c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,TP
Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP
OC(=O)O.N,TN
O=C/C=C/C=C/C=O,TP
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,TP
ClCCN[P@]1(=O)OCCCN1CCCl,TP
OCCN(C(=O)N)N=O,TP
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP
O=C1CCCCCN1,TN
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,TP
COc1c2OCOc2cc2c1nc1occc1c2OC,TP
OC(=O)Cc1c[nH]c2c1cc(O)cc2,TN
C1CCCCCC2C(CCCC1)O2,TN
Nc1ccccc1Cl,FP
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,TP
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,TN
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
CCCCOCCOCCOCCCC,TN
Cc1ccc(c(c1)C)C,TN
c1ccc2c(n1)c1ncccc1cc2,FP
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,TP
CCCCCCC=O,TN
OS(=O)(=O)c1ccccc1,TN
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP
OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,FN
ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,TP
O=S1(=O)CCCCO1,TP
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,TP
Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP
OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,TN
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
ClCCNC(=O)N(CCCl)N=O,TP
Nc1cc([N+](=O)[O-])c(cc1C)N,TP
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,TN
ClCC(=O)Nc1snc2c1cccc2,FN
CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,TN
OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,TN
Oc1cc2ccc3c4c2c(n1)ccc4ccc3,FN
c1ccc2c(n1)c1c(cc2)CCC2C1O2,TP
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,TP
C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,TN
Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,TN
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,FP
Oc1cccc2c1C(=O)c1ccccc1C2=O,TP
ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],TP
Oc1c2ccccc2nc2c1cccc2,FP
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,TN
[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,TP
OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,TP
Cc1c2ccccc2cc2c1c1ccccc1cc2,TP
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
Cc1cc2c(c3c1cccc3)ccc1c2cccc1,TP
C/C=C/c1ccc2c(c1)OCO2,TN
Cc1ccc(cc1)[C@H]1OC1,TP
C1CC[C@H]2[C@@H](C1)O2,FN
NC(C(=O)O)CSC(C(Cl)Cl)(F)F,TN
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,TN
CC1(OC1)c1ccc(cc1)c1ccccc1,TP
O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,TP
C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,TP
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
[O-][N+](=O)C(C(O)C)C,TN
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,TP
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,TN
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,FN
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,TN
O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,FN
N#Cc1cccc(c1)C#N,TN
COc1nsc2c1ccc(c2)N,TP
[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],TP
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,TN
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,TP
COC(=O)CCC(=O)OC,FP
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,TN
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,TP
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,TN
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,TN
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,TN
CC12OOC2(C)c2c(O1)cccc2,TP
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,TP
C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,TN
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,TP
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN
CCCCC/C=C/C=C/C=O,FP
OCC1CCCO1,TN
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP
Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,TP
CCCO/C=C/C=C/C=C/C=C/C=C/CC,TP
c1ccc(nc1)c1ccccn1,TP
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,TP
ClC(C1=C(Cl)C(=O)OC1O)Br,TP
O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,FP
CCC(=O)O,TN
CCN=NO,TP
COc1ccc(cc1)/C(=C\C(=O)O)/Br,TP
[O-][N+](=O)c1ccccc1,FP
COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN
N#Cc1ccccc1,TN
CCOC(=O)C(Br)C,FN
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
[O-][N+](=O)c1ccccc1Cl,TP
O=CN(c1ccc(c(c1)Cl)Cl)O,TN
Cc1cccc(c1O)C,TN
OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP
O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN
Nc1ccc(c(c1)C)C,TP
COC(=O)CCCC(=O)OC,TN
Oc1c(O)cccc1O,FN
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,TP
ONc1c(C)cccc1C,TP
CCCCBr,FN
COCCOCCOC,FP
OCCCNC(=O)C(C(CO)(C)C)O,TN
CC(CN1CC(OC1=O)C)O,NA
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],TP
OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,TN
c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,TP
[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,FP
CCCCCCCCCCCCCCCC(=O)O,TN
OC(=O)CS.[Na+],TN
C/C(=N/O)/C(=O)C,TN
Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,TP
Nc1ccc2-c3c(Cc2c1)cccc3,TP
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,TP
Cc1c(N)ccc(c1C)N,FP
Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,FN
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
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,TP
Cc1nnc(c(=O)n1N)c1ccccc1,FP
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,TN
OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,TN
Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,FP
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,TP
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,TP
Cc1nsc(c1)N,NA
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,TN
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,TN
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,TP
CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,TP
CCSCCOP(=S)(OCC)OCC,FN
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,FN
NC(=O)/N=N/C(=O)N,FN
O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],TP
OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,TN
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP
CNC(=O)Oc1cccc2c1cccc2,FP
CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,TP
Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,TN
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,FP
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,TN
CC(=O)/C=C/c1ccccc1,FN
[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,TP
CC(C(CCl)Br)Br,TP
CCCCCCCCCC(=O)O,TN
CNc1ccc(cc1)[N+](=O)[O-],TP
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
NCCNCCO,TP
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,TP
[O-][N+](=O)c1cccc(c1Cl)Cl,FP
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,TP
BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP
Nc1ccc(cc1)N=Nc1ccccc1,TP
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP
C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,TN
CCCCCCC1OC1,TN
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],TP
C1CCC2C(C1)c1ccccc1C1C2O1,TN
CCc1ccccc1,TN
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,TN
CNc1ccc2c(c1)c1cc(O)ccc1cc2,TP
O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,TP
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,TN
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,TP
CCCCOCCOCCO,TN
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,TN
OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,TN
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,TP
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,FN
Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,TP
OC(=O)[C@H](O)C.[Na+],TN
Cc1cc(N)cc(c1)N,FP
Cc1cccc2c1c1ccc3c(c1cc2)cccc3,TP
OCc1ccc(cc1)C,TN
COc1cc(N)ccc1NC(=O)C,TP
c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,TP
COc1c2ccc(cc2nc2c1cco2)O,FP
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,TN
Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,FP
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,TP
COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,TP
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,TN
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,TP
Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,NA
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,TN
CCCOC(=O)c1ccc(cc1)O,TN
Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN
OC(=O)CCCOc1ccc(cc1C)Cl,TN
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,TP
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,TP
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,TP
CC(=C)C(=O)OCC(C)(C)C,TN
CCCCCCCCCCCC(=O)O,TN
CCCCN([C@H](OC(=O)C)CCC)N=O,TP
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,FP
OC/C=C(/CCC=C(C)C)\C,TN
c1ccc2c(c1)cc1c3c2cccc3C=C1,TP
CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,TN
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP
OC(=O)C[C@H](C(=O)O)O,TN
Cl[C@H]1O[C@H]1CBr,TP
OC(=O)O.[Na+],TN
[O-][N+](=O)c1cccc2c1ccc1c2cccc1,TP
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,TP
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
[O-][N+](=O)c1cccc2c1nccc2,TP
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
Cc1cccc2c1ccc1c2ccc2c1cccc2,TP
O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,NA
ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP
[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,FP
COc1cc(F)ccc1[N+](=O)[O-],TP
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,TN
On1nnc2c1cccc2,TN
NC(=O)CNC(=O)/C=N#N,TP
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
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,TP
CCCCOC(=O)c1ccccc1C(=O)OCCCC,TN
CCCCCCCCCCCCCC(=O)O,TN
CC(COC(=O)c1ccccc1N)C,TN
COC(=O)CC(=O)C,TN
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
ClCc1ccc(cc1)C,TN
OC1COC(=C(C1=O)O)C,TP
O=NN1CCCCC1,TP
Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,FP
OC(CN=N#N)CN=N#N,TP
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,TN
OCCN(N=O)CC,TP
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,FN
CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,TN
N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
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
CCN(c1ccc(c(c1)O)N=O)CC,TN
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,FP
NCCCN1CCN(CC1)CCCN,TN
[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,TP
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,TN
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
ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,TP
COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,FN
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,TP
N/N=C/1\N=NC=C2[C@H]1C=CC=C2,TP
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP
O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,TP
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,TP
COc1ccc(c(c1)O)C(=O)c1ccccc1,FP
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,TP
Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP
Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,TN
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,TP
COc1ccc(cc1)C=O,TN
CCCC(C(=O)O)CCC,TN
OCCCCl,FN
OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP
Oc1ccc(cc1)Cl,TN
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP
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
Nc1ncc2c(n1)nc[nH]2,FP
COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,TP
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,FP
c1ccc[nH]1,TN
CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,TN
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,TN
N#Cc1ccc2c(c1)nc(n2C)N,TP
Cc1ccc(cc1C)S(=O)(=O)O,TN
c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,TP
Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,TP
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,TN
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
Cc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],TP
CCOC(=O)NNc1nncc2c1cccc2.Cl,TP
O=c1[nH]cnc2c1cccc2,FP
O=C/C=C/c1ccccc1,FP
COc1cc(CNC(=O)C(Br)C)ccc1O,TP
Cn1c(N)nc2c1cccc2,TP
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP
Clc1cccc(c1)Cl,TN
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
Cc1ccc2c(c1C)cccc2,FP
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,FP
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,FP
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],TP
NCCc1c[nH]c2c1cc(O)cc2,TN
CCCCSCCC(C(=O)O)N,TN
Oc1ccc(c2c1cccc2)O,TP
ON(c1ccc(cc1)Cl)C(=O)C,TN
CNNCc1ccc(cc1)C(=O)NC(C)C,TN
Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP
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
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,TN
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,TN
CCCC[C@H](COC(=O)C=C)CC,TN
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,TP
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,TN
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,TN
CCOC(=O)CNC(=O)C(Br)C,TP
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,TP
O=c1c2cccc3c2c2c1cccc2cc3,TP
OC(=O)/C=C/c1ccc(cc1)Cl,TN
COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],TN
ClCCOC(=O)C=C,FN
Clc1c(O)cc(c(c1Cl)Cl)Cl,TN
CCOc1cc(C=O)ccc1O,TN
C/C=C\C=O,TP
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,TN
COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,TP
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,TP
O=Cc1ccccc1[N+](=O)[O-],TP
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
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,TP
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,TN
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,TP
O=C1C=Cc2c(C1=O)cccc2,FN
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,TP
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
NNc1nncc2c1ccnc2,TP
Cc1c(C)cccc1O,TN
CCCCC,TN
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,TP
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,TP
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,TN
CCCCCC(=O)OCC,TN
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,TP
CCCC(=O)C,TN
[O-][N+](=O)c1ccccc1S(=O)(=O)O,TN
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
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,TN
O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,TP
Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],TN
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
CC/C=C/C=C/C=C/C=C/OCC(CO)O,TP
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],TP
Cc1c(C)c(Br)c(c(c1Br)Br)Br,TN
ClC(=O)c1ccc(cc1)C,TP
Cc1cccc(c1)N,FP
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,FN
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,FN
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],TP
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,FP
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN
CCOC(/C=C(\CCC=C(C)C)/C)OCC,TN
COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,FN
Nc1cccc(c1)C(F)(F)F,TN
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,TN
OC(=O)COc1ccc(cc1)Cl,TN
[O-][N+](=O)[C@@H](CC)C,TN
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
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,FN
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,TP
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,TP
CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,TP
CCOc1nc(NC)nc(n1)N,TN
COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,TP
Cc1cccc2c1cc1ccc3c(c1n2)cccc3,TP
Cc1n[nH]c(=O)[nH]c1=O,FP
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,TP
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,TP
Clc1ccc(cc1)[N+](=O)[O-],TP
CCOC(=O)N(N=O)CC,TP
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,TP
Clc1ccc(c(c1)[N+](=O)[O-])C,TN
Cc1ccc2c(c1)ccc1c2cccc1,TP
Nc1nc(N)c2c(n1)[nH]cn2,FP
COc1ccc2c(c1)oc(=O)cc2CBr,TN
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
Fc1cnc2c(c1)c(N)ccc2,FN
OCCCCO,TN
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,FP
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP
CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP
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
CCOc1ccccc1N,FP
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN
OC(=O)/C=C\C(=O)O,TN
Cc1cc(C)c(c(c1)C)N,TP
Nc1cccc(c1)S(=O)(=O)O,TN
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
Clc1ccc(c(c1)Cl)[N+](=O)[O-],TP
OC(=O)CCC(=O)O,TN
COc1cc(cc(c1O)OC)C(=O)C,TN
OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,TN
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,TP
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,TP
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
O/N=C(/c1ccccc1)\N,TP
CCCCCCCCCCCCN(N=O)C,TP
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,TN
Oc1ccc2c(c1)cccc2,FP
OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,TP
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,TN
CC(COS(=O)(=O)c1ccccc1)C,FN
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP
CCCON(C(=O)c1ccccc1)OC(=O)C,TP
COC(=O)c1ccccc1C(=O)OC,TN
CCCCCCC(=O)OCC,TN
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN
Nc1ccc2c(c1)c(Cl)ns2,TP
C=CC(=O)OCCCCOC(=O)C=C,TN
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,TP
c1ccc2c(c1)ccc1c2c2CCCc2cc1,FN
c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,TP
CN(CCOC(=O)C(=C)C)C,FN
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,TP
O=C1C=CC(=O)C(=C1)C(C)(C)C,FN
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
Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,TP
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,TP
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,TP
[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,TP
Fc1cc2cccnc2c(c1)F,TP
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],TP
CCCCC1CO1,TN
N#N=Nc1nc2c(n1C)ccc1c2cccc1,TP
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,FP
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,TP
BrCC1=C(Br)C(=O)OC1O,TP
BrCC(=O)c1ccccc1,FP
ClCc1ccc(cc1)C(F)(F)F,TN
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,TP
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,TP
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP
[O-][N+](=O)c1cccc2c1c(C)ccc2,TP
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN
OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,TP
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP
Oc1ccccc1/C=N/c1snc2c1cccc2,FP
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],TN
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,TN
CNc1nc(OCC(F)(F)F)nc(n1)N,TN
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,TP
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,TN
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,FP
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP
CN(CCCNc1c2ccccc2nc2c1cccc2)C,TP
CCc1nc2c(nc1CC)ccc(c2C)NC,TP
CCCC/C=C/C=O,FN
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,TP
CCCCCCCCCCCCCCCC[C@H]1CO1,TN
OC(=O)C(CC(=O)c1cccc(c1N)O)N,TN
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,TP
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,TP
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,TP
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,TN
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,TP
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,FN
CC(=O)Nc1snc2c1cccc2,FN
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,TN
Cc1ccc(c(c1)N)N,FN
CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,FN
ClCCN([P@]1(=O)NCCCO1)CCCl,TP
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,TN
OC(=O)c1cccc(c1)[N+](=O)[O-],TP
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],TP
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,TP
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP
[O-][N+](=O)c1ccc2c(c1)ncn2C,FP
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,TP
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,TN
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,TP
COc1ccc(c(c1)C)N,TP
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,TN
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,TN
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,TP
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,TN
Clc1nnc(c2c1cccc2)Cl,FP
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
Nc1nc(N)c2c(n1)nc[nH]2,FP
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
BrCCCCBr,TP
COCC12OOC2(C)c2c(O1)cccc2,TP
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,TN
CC[C@H]([C@@H](CO)C)C,TN
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,TP
Clc1cccc(c1)c1nc2c(o1)cccc2,TN
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],TP
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,TP
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,TN
Cc1ccc(cc1)/N=N/NCc1ccccc1,TP
O=Cc1cccc2c1nccc2,TP
[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,TP
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,TN
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,FN
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,TP
Oc1ccc(cc1)c1ccc(cc1C)N,TP
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,TN
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,TN
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,TP
OC1OC(=O)C(=C1C)Cl,TP
OCCn1c(CO)ncc1[N+](=O)[O-],TP
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,TN
CC(O[P@@](=O)(F)C)C,NA
OCc1ccc(cc1N)[N+](=O)[O-],TP
O=C1C(O)CC(N1C)c1cccnc1,TN
CCCCCC(=O)N,TN
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,FP
OC1C(O)c2cccc3c2c2c1cccc2cc3,FP
Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,TN
CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,TN
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,FP
C/C=C/c1ccc(c(c1)OC)O,TN
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,FP
ONc1nc2c(n1C)ccc1c2nc(C)cn1,TP
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,TP
Cc1nccc2c1[nH]c1c2cccc1.Cl,TP
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,TP
CN(N=O)C[C@H](O)C,TP
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
CCCCCO,TN
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,TN
C=CCc1ccc2c(c1)OCO2,TN
COc1cc2c(cc1OC)nc1c(c2OC)cco1,TP
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,TN
CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,TN
Oc1nncc2c1cccc2,TN
c1ccc(cc1)/C=C/c1ccccc1,TN
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,FP
Nc1ccc2c(c1S(=O)(=O)O)cccc2,TP
Nc1ccc(cc1N)c1ccc(c(c1)N)N,TP
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,TN
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,FP
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,FN
CC(=O)OCc1cccc(c1)[N+](=O)[O-],TN
Oc1ccc(cc1)O,TN
COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,TN
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,FN
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,TN
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
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,TP
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,TP
Clc1ccc(c(c1)N)N,TP
CCCCCCOC[C@H]1CO1,FN
OC(=O)c1cccc(c1)C(F)(F)F,TN
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,FP
CN(C(=O)Nc1ccc(cc1)Cl)C,TN
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,TN
O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,TN
NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
ClC(=O)c1ccccc1Cl,TP
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,TN
OC(=O)c1c(N)cccc1N,TP
ClCc1ccccc1CCl,FP
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN
Nc1cccc2-c3c4c(-c12)cccc4ccc3,TP
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
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,TP
[O-][N+](=O)c1ccc2c(c1)NCC2,TP
O=C/C=C\c1ccco1,TN
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,TP
Nc1nc(N)nc(n1)Cl,TN
COc1cc(ccc1NC(=O)C)[N+](=O)[O-],TP
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,TP
CCC(=O)Nc1snc2c1cccc2,TN
Cc1ccc2c3c1ccc1c3c(C2)ccc1,TP
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,TP
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,TN
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
C(C[C@@H]1OC1)CC[C@@H]1OC1,FN
CC(CC1NC(=O)CNC1=O)C,TN
CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,TP
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN
OC(=O)COc1ccccc1,TN
C=CCN1C2C1c1ccccc1-c1c2cccc1,TP
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,TP
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,TP
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,TN
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,TP
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
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,NA
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,TP
OCc1c2ccccc2cc2c1cccc2,TP
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
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],TP
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,TP
CNc1c(C)cc2c(c1N)cccn2,FP
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,TN
Nc1ccc(c(c1)S(=O)(=O)O)N,TN
COc1cc(OC)[nH]c(=O)n1,TN
[O-][N+](=O)c1cccc(c1O)c1ccccc1,FP
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,TN
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,TP
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],TP
Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,TP
c1ccc2c(c1)cccc2,FP
CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,TN
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,FP
C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN
CCC(=O)Nc1snc2c1cc(C)cc2,FP
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,TP
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,TN
CS(=O)(=O)OCCCCOS(=O)(=O)C,TP
O1C[C@H]1c1ccc(cc1)c1ccccc1,TP
O=Cc1c2ccccc2cc2c1cccc2,FP
OC(=O)C1CC(N(C1(C)C)O)(C)C,TN
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,TP
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,TN
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,TP
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,FP
c1ccc2c(c1)ccc1c2nccc1,TP
CC(C(C)(C)C)OP(=O)(F)C,TN
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,TN
CC/C=C/C=O,FN
CCOC(=O)CNC(=O)C(Br)(C)C,TN
Brc1ccc(cc1)[N+](=O)[O-],TP
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,TP
CC(C(=O)NCc1ccccc1)Br,TP
Cc1c(NC)ccc2c1nccn2,TP
Oc1ccc(cc1)C(c1ccccc1)(C)C,TN
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP
O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,TN
Clc1cccc(c1)C(F)(F)F,TN
CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,TN
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,TP
Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,TN
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,TP
CNC(=O)ON.Cl,TP
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,TP
O=C1C(=O)c2ccccc2-c2c1cccc2,TN
CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,TN
CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,TN
OC1OC(=O)C=C1CCl,TP
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,TN
CCNc1nc(O)nc(n1)NC(C)(C)C,TN
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,FN
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,FN
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,TP
CC(=O)Nc1cccc(c1)C,FP
N#CCCCCC#N,TN
CCOc1ccc(cc1)N=O,TP
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
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,FN
ClNc1ccc2-c3c(Cc2c1)cccc3,TP
CCOP(=S)(OCC(C)C)SCCl,TN
Cc1ccc(c(c1)[N+](=O)[O-])N,TP
OCCOCCOCC,TN
O=C1CCCCCCCCCCCCCCO1,TN
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,TN
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,TP
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,TP
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],TN
CCCCN(CC[C@H](O)C)N=O,TP
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
c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,TP
Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],TP
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],TN
[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,TP
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],FP
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN
Cc1cc2ncccc2c2c1n(C)c(n2)N,TP
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP
Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,FP
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,TN
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,TP
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,TP
CC(CC(=O)CC(C)C)C,TN
Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,TP
Clc1cc(Cl)c(cc1Cl)Cl,TN
C=CCc1ccc(c(c1)O)O,FN
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,TP
[O-][N+](=O)c1ccc2c(c1)n[nH]c2,TP
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN
Nc1ccc(cc1)/N=N/c1ccccc1,TP
O=c1ccc2c(o1)c1ccoc1cc2,TN
Nc1ccc(cc1)CCc1ccccc1,TP
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,TP
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],TP
CCCCCCCCCCSCn1cc[n+](c1)C,FN
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,TP
O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,TP
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,FP
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,FP
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,TN
CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,TN
O=NN1CC[C@H](C1)O,TP
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,TP
Nc1ccc2c(c1)nc1c(c2)cccc1,TP
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,FP
CC(c1ccc2c(c1)ccc1c2cccc1C)C,FP
CC(=O)/C=C\C1=C(C)CCCC1(C)C,FP
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,TP
[O-][N+](=O)c1cccc2c1n[nH]c2,TP
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,TN
O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,TP
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,TP
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,TP
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,NA
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,TN
Clc1c(Cl)cccc1Cl,TN
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,FP
CCCC[C@H](COC[C@H]1CO1)CC,FN
CC1=CCC(CC1)C(O)(C)C,TN
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,TP
NC(C(=O)O)CCS/C(=C/Cl)/Cl,FN
O=C1C=CC(=O)c2c1cccc2,FN
ClC(=O)c1ccc(cc1)C(=O)Cl,TP
CCOc1ccc(cc1)N(C(=O)C)O,FN
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,FP
CCCCCCC[C@@H]1CCC(=O)O1,TN
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],TN
OC(=O)c1ccc(o1)[N+](=O)[O-],TP
CCOc1ccc(cc1)[N+](=O)[O-],TP
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP
c1cc2Cc3c4c2c(c1)ccc4ccc3,TP
N[C@@H](C(=O)O)Cc1ccc(cc1)F,TN
Nc1ccc2c(c1)c1ccccc1[nH]2,TP
CCNN=NCC,NA
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,TN
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,TP
CCCOC(=O)c1cc(O)c(c(c1)O)O,TN
O=NN(Cc1ccc(cc1)Br)C,TP
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,TN
CC1=CC[C@H](CC1)C(=C)C,TN
O1CC1COc1ccc(cc1)Cc1ccccc1,TP
Nc1nc2c(s1)cccc2,FP
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,TN
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,TN
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,TP
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
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,TN
Oc1cccc(c1)/C=N/c1snc2c1cccc2,TP
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,TN
COc1c(N)cc(c(c1C)N)C,FP
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,TN
OC1C2OC2c2c(C1O)cccn2,TN
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,TN
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,TP
CN(c1ccc(cc1)/N=N/c1ccccc1)C,TP
COc1c2oc(=O)ccc2cc2c1occ2,FN
CC(=O)/C=C/c1ccc2c(c1)OCO2,FP
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,TP
OC(=O)/C=C/c1ccccc1,TN
O=C1c2ccccc2-c2c1c1ccccc1cc2,TN
Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,TP
Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP
Cc1ccc(cc1)N=NN(C)C,TP
CCCC,TN
Cc1cc2cccnc2c(c1)C(=O)O,TN
[O-][N+](=O)c1ccc(c(c1)C)C,TP
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,TP
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,TN
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,TN
CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,FP
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,TP
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,TN
CNCCCN1c2ccccc2CCc2c1cccc2,TN
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FP
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,TP
OC(=O)COc1ccc(cc1Cl)Cl.CNC,TN
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,TN
[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,TP
[O-][N+](=O)c1ccccc1C(=O)C,FP
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,TP
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,TP
CN(c1ccccc1)C,FP
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,TN
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,TN
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,TN
NC(C(=O)NCC(=O)O)CS,TP
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,TP
ClCCN(P(=O)(O)N)CCCl,TP
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,TN
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,TN
Nc1ccc(c(c1)[N+](=O)[O-])O,TP
S=C(Nc1ccccc1)Nc1ccccc1,TN
CCCCCCCCCCCCCC[C@@H]1OC1,TN
Nc1ccc2c(c1)c1ccccc1cc2,TP
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,TP
Nc1cc(Cl)c(cc1S(=O)(=O)O)C,FN
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,TN
C1C/C=C/CCC2C(CC/C=C\1)O2,TN
Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,TP
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,TP
CN(c1ccc(cc1)N=Nc1ccccc1)C,TP
O(Cc1ccccc1)Cc1ccccc1,TN
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,FN
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,TP
CNc1ccccc1,FP
CCN([N+](=O)[O-])CCO[N+](=O)[O-],TP
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,TN
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,TN
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,TP
C=CCOC(=O)c1ccccc1N,TN
Fc1cc2cccnc2c2c1nccc2,TP
COCCc1ccc(cc1)OCC(CNC(C)C)O,TN
Oc1cccc2c1C(=O)c1c(C2)cccc1O,FP
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,TP
CC(=O)Nc1cccc2c1nccc2,TP
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,TN
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],TP
c1ccc2-c3c(Cc2c1)cccc3,FP
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],TP
C1C[N@@]2CC[N@]1CC2,TN
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,TN
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,FP
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
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,TP
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,FP
[O-][N+](=O)c1cccc2c1snc2Cl,TP
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,FN
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,FN
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,TN
COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],TN
OC(=O)c1ccc(cc1)N,TN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,TN
[O-][N+](=O)c1cc(O)c(cc1Cl)N,TP
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
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP
CC1OC(C)CN(C1)N=O,TP
CCC(=O)n1ncc(c(c1=O)Cl)Cl,TN
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,TN
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,TP
[O-][N+](=O)c1ccc2c(c1)csn2,TP
O=CN(c1cccc(c1)Cl)O,TN
ClCC1=C(Cl)C(=O)O[C@H]1O,TP
COC(=O)c1ccccc1,TN
C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,TN
Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,FP
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,TN
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP
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
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],TN
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,TN
OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O,TN
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,TP
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,TP
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,TP
C/C(=C/C)/C#N,TN
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,TN
Oc1ccccc1c1nc2c(o1)cccc2,TN
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,TP
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,TP
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,TP
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,FP
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],TP
C=CCc1ccccc1OC[C@@H](CNC(C)C)O,TN
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,TP
c1ccc2c(c1)cnc1c2cccc1,TP
OC(=O)c1cccc(c1C)[N+](=O)[O-],TP
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,TN
Cc1ccc2c(c1)cccn2,TP
CN=NO,TP
O1C(C1c1ccccc1)c1ccccc1,FP
Ic1cccc(c1)[N+](=O)[O-],TN
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],TP
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,TP
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN
NC(=O)C1CO1,TP
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,TP
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,FN
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,TN
CCSCCOP(=S)(OC)OC,FP
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,TP
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
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,TP
O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,FP
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP
N#CCc1ccccc1,TN
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,TP
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,TP
O=c1oc2cccc3c2c2c1cccc2cc3,FP
CCCCCCCCCCCCO,TN
[O-][n+]1cccc(c1)C1CCC(=O)N1C,TN
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,TP
CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,TP
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,TN
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,TP
OCc1nc(Nc2ccccc2)nc(c1)C1CC1,TN
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,TN
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FP
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,TP
OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
[O-][N+](=O)c1ccc(c(c1)N)O,TP
O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,FN
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,NA
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,TN
Oc1ccc2c(c1)cccc2O,TP
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,TP
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,TN
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP
C[C@@H]1CC[C@H](CC1)C(C)C,TN
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,TP
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,TN
COP(=S)(SCC(=O)NCC=O)OC,TN
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,TN
[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,TP
OCC1OC(C(C1O)O)n1ccc(nc1=O)N,TN
COc1cc(ccc1OC)C[C@H]1CO1,TP
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
COc1ccc(cc1)Nc1ccc(cc1)OC,TN
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,TP
NC(C(=O)O)CCCCNCC(C(=O)O)N,TN
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,FN
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,TN
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,TP
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,TP
CCCCCCOC(=O)C(=C)C,TN
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],TN
c1ccc2c(c1)c(OCC1CO1)ccc2,TP
Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,TN
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
CCCCN(CCCO)N=O,TP
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,TP
Nc1cccc(c1C)N,TP
O=NN(C(=N)N[N+](=O)[O-])C,TP
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,TP
Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,TP
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,FN
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,TP
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,FN
[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,TP
[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,FP
BrCc1cccc(c1)[N+](=O)[O-],TN
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,TP
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,TN
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP
Fc1ccc2c(c1F)cccn2,TP
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
CCCCOC[C@H]1CO1,FN
CCCCCC[N+](=O)[O-],TN
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,TN
OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O,FP
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,TN
CC(=O)/C=C\c1ccccc1,FN
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
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,TP
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,TP
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,TP
COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],FN
Cc1ccc(c(c1)N)[N+](=O)[O-],FP
CCCCNc1snc2c1cccc2,TN
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,TN
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,TP
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,TP
Clc1ccc2c(c1)cccc2,FP
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
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,TP
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,FP
Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,TN
ClC1OC1CBr,TP
Cn1c(N)nc2c1cc1ccccc1n2,TP
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,TN
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,TN
OC(=O)c1ccc(cc1N)[N+](=O)[O-],TP
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,TP
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,TN
C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,TP
[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],TP
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],TP
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,TP
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,TN
CCNc1nc(NC(C)C)[nH]c(=O)n1,TN
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,TN
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,TN
CCC/C=C/C=O,TP
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,TP
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
[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],TP
Cc1ccc(cc1)NN=NCc1ccccc1,TP
CCn1c(N)nc2c1c(C)cc1c2cccn1,TP
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,FN
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,TP
Clc1ccc(cc1)CC[C@@H]1OC1,TP
Oc1cc(O)c2c(c1)oc(=O)cc2C,TN
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,TP
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP
c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,TP
OCCN(c1ccc2c(c1)cccc2)CCO,TP
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,FP
Cn1c(N)nc2c1cc1ccccc1c2,TP
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
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,TP
Cc1ccccc1c1ccccc1,FP
[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP
O=C(C(=C)C)OCCCCOC(=O)C(=C)C,TN
Cc1nc2c(nc1C)ccc(c2C)N,TP
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,FP
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP
CC(C=O)CC,TN
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,TP
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,TP
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,TN
Oc1ccc2c(c1)nccc2,TN
O=C(Nc1ccccc1)CC(=O)C,TN
CCCCC#N,TN
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,FP
OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,TP
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP
CC/N=[N+](/CC)\[O-],TN
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,FP
O=C1c2ccccc2-c2c1ccc1c2cccc1,FN
Clc1ccc2c(c1)c1ccccc1o2,FN
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,TP
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],TP
CC1(OC1)c1ccc(cc1)Br,TN
O[C@@H]1OC(=O)C(=C1Cl)Cl,TP
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,TN
Cc1ccc(c2c1ccc1c2cccc1)C,TP
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,FN
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,TP
Brc1ccccc1c1ccccc1,FP
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP
c1ccc(cc1)c1ccccc1c1ccccc1,FP
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
CC(COC(=O)C(=C)C)O,TN
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,TP
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
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,TN
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
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,TP
O=NN1CCCCCC1,TP
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
OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,TN
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,TN
OCCC(CCC=C(C)C)C,TN
CNc1ccc2c(c1C)ncc(n2)C,TP
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,TP
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
CC1c2ccccc2-c2c1cc(C)c(c2)C,TP
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,TN
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,NA
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TN
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,TP
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,TN
N[C@H](C(=O)O)CSCCCl,TP
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,TP
CNCCN(c1ccccn1)Cc1ccc(cc1)OC,TN
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],TP
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,TP
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,TP
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,TP
OCCc1cc(N)cc(c1N)[N+](=O)[O-],TP
NC(=O)Nc1ccc(cc1)Br,TN
CON(C(=O)Nc1ccc(cc1)Br)C,FP
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,FP
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP
CNC(=O)Nc1ccccc1,TN
CCCCN(CCC(=O)C)N=O,TP
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
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP
CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,TP
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],FP
CNC(=O)Oc1cccc2c1cccc2,FP
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,TN
CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,TN
[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],TP
CCc1cccc(c1N)CC,FN
CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN
ONc1ccc(c(c1)[N+](=O)[O-])C,FP
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,TP
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,TN
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
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN
OCc1ccc2-c1cc(ccc2C)C(=C)C,TP
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,TP
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
COc1cc(CNC(=O)C(Br)C)ccc1OC,TP
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN
CC(CO)Cl,TP
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,TP
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,TP
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
Nc1ncn[nH]1,FN
NCC[C@H](N)C,TN
Nc1ccccc1.Cl,FP
O=NN1CCCC1,TP
NCCc1c[nH]c2c1cccc2,TN
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
Nc1ccccc1S(=O)(=O)O,FN
NC(C(=O)O)CSC(C(Br)Br)(F)F,FN
Oc1ccc2c(c1)nc(n2C)N,FP
Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP
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
CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,TN
[O-][N+](=O)c1cnc(n1C)C,TP
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,FN
O=c1n(CC2CO2)sc2c1cccc2,FP
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,TP
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,TN
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,TP
Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,TP
CCCC(=O)OC1CCCCC1,TN
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,TP
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP
CC/N=N/O.[K+],TP
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,TN
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],TP
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,TP
CNCC(c1ccc(c(c1)O)O)O,TN
COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,TN
C1CCNC(=O)N1N=O,TP
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,TP
O(CC1OC1)CCOCC1OC1,TP
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,TP
ONc1ccc(cc1)[N+](=O)[O-],TP
NC(=O)c1ccccc1O,FP
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,FP
C/C=C\C=C/C=O,TP
CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP
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
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN
COC(=O)c1ccccc1NC,TN
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,TN
NNc1nnc(c2c1cccc2)NN,TP
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
Oc1cc(Cl)c(cc1Cl)O,TN
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,FP
Fc1cnc2c(c1)cccc2,TN
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,TN
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,TN
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
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FP
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,TN
CNc1snc2c1cccc2,TN
CCCCCCCCC=C,TN
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],TP
Cc1cc(nc(n1)N)C1CC1,TN
[O-][N+](=O)NC(=N)N(N=O)CCCC,TP
Cc1ccc(c(c1O)C)C,TN
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,NA
O[C@@H]([C@H]1CO1)CO,FN
O=Cc1ccc2c(c1)OCO2,TN
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,TP
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,NA
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,TN
CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,TP
Oc1cccc2c1c(O)c1c(c2)cccc1O,FP
CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,TP
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
Cc1cc(O)nc(n1)S,TN
c1ccc(cc1)Oc1ccccc1,TN
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,TP
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,TN
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,FP
CC(=O)Nc1ccccc1,FP
CC(=O)NNc1ccccc1,TP
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],TP
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],TP
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN
Cn1sc(cc1=O)Cl.Cn1sccc1=O,TP
OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],TP
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
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,TP
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP
CCN(c1cccc(c1)O)CC,TP
CC1CCCC2(C1(O)CCCC2)C,TN
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,TP
O=C1C=C(C)C(=O)c2c1cccc2,TP
ClCC1=C(Cl)C(=O)OC1O,TP
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
Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN
ONc1ccc(cc1)Oc1ccccc1,TP
Clc1cc(Cl)c(c(c1)Cl)O,TN
ClCCCC(=O)N(c1snc2c1cccc2)C,TN
CCNc1nc(N)nc(n1)Cl,TN
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,TP
COc1cc(ccc1O)C(=O)C,TN
CC1CCC2CC1C2(C)C,TN
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,TP
Nc1ccc(cc1)Sc1ccccc1,TP
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,FP
CN,NA
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,TP
O=C1c2ccccc2C(=O)c2c1cccc2,TP
Oc1ccc2c(c1)nc([nH]2)N,FN
Nc1cccc2c1cccc2,TP
OC1C=Cc2c(C1O)ccc1c2cccc1,TP
O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,TN
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,TP
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,TN
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP
CC1(CO1)C1CO1,TP
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,FN
CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,FP
O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,TN
CCC(OS(=O)(=O)C)C,TP
C=CCc1ccc(c(c1)OC)O,TN
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,TN
O=Cc1ccc(o1)[N+](=O)[O-],TP
Nc1ccc(cc1)[N+](=O)[O-],TP
[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,TP
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],TP
Clc1cccc2c1cccn2,TP
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,TP
Nc1cccc2c1nc1c(N)cccc1n2,FP
N#CCc1ccccc1[N+](=O)[O-],TP
[O-][N+](=O)CCC,TN
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP
Cl[C@@H](c1ccccc1)C(=O)Cl,TP
OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,TN
ClC(=O)c1ccc(cc1)[N+](=O)[O-],TP
CCN(C(=N)N[N+](=O)[O-])N=O,TP
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
[O-][N+](=O)c1ccc(c(c1)O)N,TP
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,TP
Nc1ccc(cc1)c1ccc(cc1)N,TP
COc1nncc2c1cccc2,TN
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,TP
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],FP
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,FP
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,TP
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,TN
O=C([C@@H]1OC1)NCc1ccccc1,TP
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,TN
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,TN
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,TP
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,FN
O(Cc1cccc2c1cccc2)C[C@H]1CO1,TP
Cc1cc(C)c2c(c1N)nsn2,TP
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,TP
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,TP
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,TP
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
O=C1C=CC(=NC(=O)C)C=C1,TN
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,FP
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,TP
Cc1cc(C)c2c(c1)ccc1c2cccc1,TP
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,TN
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,FN
O=NN1CCN(CC1)N=O,TP
COc1cccc(c1)N,TP
Nc1ccc2c(c1)cc1c(c2)cccc1,TP
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
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],TN
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,TP
OC(=O)CC[C@@H](C(=O)O)N.[K+],TN
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
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,TP
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,TP
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
CCc1cccc(c1NC(=O)C)CC,FP
c1ccc(cc1)/N=N/c1ccccc1,TP
O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],TP
Cc1cccc(c1)O,TN
CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,TN
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,FP
COc1ccc(c(c1)OC)N.Cl,TP
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,TN
Nc1ccnc2c1cccc2,FP
Nc1ccc(c(c1)Cl)C,TP
CN(c1ccc(cc1)N(C)C)C,FN
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
CCCCCC/C=C\CCCCCCOC(=O)C,TN
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,FN
Clc1ccc(c(c1)Cl)O,TN
NNc1ccccc1.Cl,TP
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,TP
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,TP
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,TN
Fc1cnc2c(c1)c1ncccc1cc2,TP
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,TN
CNC(=O)Oc1ccccc1OC(C)C,FN
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,TP
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
Fc1ccc2-c3c([C@H](c2c1)C)cccc3,TP
Nc1ccc(cc1)O,FP
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,TP
Nc1c2ccccc2nc2c1cccc2.Cl.O,TP
Cc1ccc(c2c1cccc2)C,FP
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,TP
CC1=CC(O)C2CC1C2(C)C,TN
[N-]=[N+]=CC(=O)NCC(=O)NN,TP
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,TN
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,TN
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,FN
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
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN
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
CC(=O)c1ccc[nH]1,FN
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,TN
OCCOC(=O)C=C,TN
CCCCN(CCC(=O)OC)N=O,TP
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],TP
Oc1cnc2c(c1)cccc2,FP
OC(=O)CCCCCCCCC(=O)O,TN
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,TP
Brc1cccc(c1)c1ccccc1,TN
C1CCC2(CO1)CO2,FN
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,TP
O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],TP
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,TN
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,TP
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP
Clc1c(O)cccc1Cl,TN
Cc1cccc(c1)C,TN
C=CC(=O)OCCCCCOC(=O)C=C,TN
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,TN
CC(CNc1snc2c1cccc2)C,TN
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,TP
O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,TN
O=c1ccc2c(o1)cccc2,FN
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP
Ic1ccc2c(c1)c(N)c1c(n2)cccc1,TP
Cc1ccc(c(c1)O)C(C)C,TN
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,TN
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,TP
CCCN(CCCCO)N=O,TP
CCN(N=O)CC,TP
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,FN
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,TP
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,TP
O=C/C=C\c1ccccc1,FN
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,FN
COC(=O)C(NC(=O)C)CSCC(Br)C,TP
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,TP
C[C@]1(OC1)c1ccccc1,TP
ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,TP
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,TP
O=C1c2ccccc2-c2c3c1cccc3ccc2,FN
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,TN
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,TP
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,TP
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,TN
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,TP
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,TP
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TN
O=C([C@@H]1OC1)Nc1ccccc1,TP
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP
OC[C@H]1CCCO1,TN
CCN(c1ccc(cc1)N)CC,FN
Nc1ncnc2c1ncn2C,TP
BrCCSC[C@@H](C(=O)OC)NC(=O)C,TP
COC1OC1(C)C,TP
Cc1cccc2-c3c([C@H](c12)C)cccc3,TP
Nc1cccc(c1)O,TP
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,TN
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,TP
Cc1ccccc1C,TN
O=NN(Cc1ccccc1)C,TP
CCCCCc1cc(O)cc(c1)O,TN
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,TN
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,TN
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,TP
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,FP
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,TP
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,TN
Nc1nc2c(n1C)cc1c(n2)nccc1,FP
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,TP
Cc1cccc(c1)C(=O)O,TN
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,FN
CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,FP
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
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,TP
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],FP
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,FN
Cc1cccc2c1nn[nH]2,TN
O[C@@H]1COC(=C(C1=O)O)C,TP
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
CC[C@H]([N+](=O)[O-])[C@H](O)C,TN
Oc1cccc(c1)Nc1ccccc1,TN
Clc1cccc2c1cccc2,TP
CCCC(=O)Nc1snc2c1cccc2,TN
OC(CO)CN=N#N,TP
CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,FN
O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,TP
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,TP
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,TN
OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,TN
CCn1c2ccc(cc2c2c1cccc2)N.Cl,TP
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,TP
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,TN
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,TP
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,FN
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
Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,FP
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP
ClCC=CCCl,TP
CC(OS(=O)(=O)C)C,TP
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN
NC(=O)c1cccc(c1)[N+](=O)[O-],TP
OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,FN
ONc1ccc(cc1)Cl,TN
Nc1cc([N+](=O)[O-])c(cc1Cl)N,TP
O=NN(COC(=O)C)C,TP
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],TN
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,TN
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,TN
C[C@@H](c1ccccc1)N(C)C,TN
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
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],TP
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,TP
Cc1cccc2c1c1cc3ccccc3cc1cc2,TP
C[N+]1(C)CCOCC1.Cl,TN
CCC(=O)O.[Na+],TN
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,TN
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,FN
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,TP
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,TN
ClCCN(C(=O)NC1CCC(CC1)C)N=O,TP
C=CC(=O)OCC(C)(C)C,TN
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP
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
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,TN
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,TP
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,TN
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,TP
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,TN
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,TN
O=S1(=O)CCCO1,TP
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,TN
Nc1ccc2c(c1)oc1c2cccc1,FN
O=NN(C(=O)N)CCCC(=O)O,TP
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,TP
COC(=O)c1ccc(cc1)C,TN
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,FN
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,TN
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,TN
Nc1[nH]cc2-c(n1)ncn2,FP
O1CCOCCOCCOCCOCC1,TN
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,TP
O=C(Nc1ccc(cc1)C)CC(=O)C,TN
CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,NA
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,FP
CCOCCOCC,FN
ClCc1ccc(cc1)Cl,TN
[O-][N+](=O)c1ccc2c(c1)cccc2C,TP
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,TN
c1ccc(cc1)c1ccc(cc1)c1ccccc1,FP
[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,FN
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,TN
OCCN1CC1,FN
OCc1ccc2c3c1-c1ccccc1-c3ccc2,FP
Nc1nc2c(n1C)ccc1c2cncc1,TP
Oc1cc2ccccc2c2c1cccc2,TP
CNc1nc2c(n1C)ccc1c2cccn1,TP
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,TP
OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,TN
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,TP
CCNC(=O)CC[C@@H](C(=O)O)N,TN
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,TP
Cc1ccc(c(c1)S(=O)(=O)O)N,FP
ClCc1ccccc1[N+](=O)[O-],FN
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,FP
OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,TP
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,TP
CN(C1Cc2cccc3c2c(C1)ccc3)C,TP
CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,TP
Cc1c(C)cccc1C,FN
[O-][N+](=O)c1ccccc1O,TN
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
CC(=O)N[C@H](C(=O)O)CSCCCl,TP
OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,FN
CC(=O)Nc1ccc(cc1)O,TN
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
C/C(=N\O)/CC,NA
ClCCN(P1(=O)OCCCN1CCCl)CCCl,TP
C=CC1CC2CC1C=C2,TN
BrCC(COP(=O)(OCC(CBr)Br)O)Br,TP
CCCCOC(=O)c1ccccc1N,TN
Oc1ccc(cc1)Cc1ccccc1O,TN
COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,NA
CCCCN(CC)CC,TN
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,FN
[O-][N+](=O)c1cccc2c1snc2,TP
Cc1cccc(c1N)C,FP
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,NA
c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,TP
OC(=O)c1ccc(c(c1)N)C,TP
CC(=O)Nc1ccc(cc1)C(=O)O,TN
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,TP
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,TP
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,TP
Oc1ccccc1c1ccccc1O,FP
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
ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,FN
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,TN
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,TP
BrCc1ccccc1[N+](=O)[O-],TN
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,FP
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,TP
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,TP
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,TN
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],TP
OC(=O)O.[Ca+2],TN
Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,TP
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,TN
CCCON=O,TP
Clc1ccc(c(c1)Cl)N,FN
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,TN
Oc1ccnc2c1cccc2,FP
CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP
Cc1ccc(cc1)[N+](=O)[O-],FP
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,TN
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,TP
OC1=CC(=O)C1=O.[Na+],TN
N#Cc1ccccc1C#N,TN
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,TP
ONc1nc(N)nc2c1nc[nH]2,TP
O=C1c2ccccc2Cc2c1cccc2,TP
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
C=CC(=O)OCCCCCC(C)C,TN
Nc1ccc(cc1)CCc1ccc(cc1)N,TP
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,TN
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
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,FP
OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,TN
Nc1cc(N)c(cc1N=Nc1cccnc1)C,TP
OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,FP
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP
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
OC/C=C(\CCC=C(C)C)/C,TN
Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP
OC(=O)c1cc(Cl)cc(c1)Cl,TN
CCCCCN(CCCCC)CCCCC,TN
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,TP
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,TP
Nc1ccc2c(c1)scn2,TP
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,FN
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
OC(=O)[C@@H](CCl)Cl,TN
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
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,FN
c1ccc2c(c1)[nH]cc2,FP
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
Sc1ncnc2c1[nH]cn2.O,TP
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,TN
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,TN
N#CC(N=NC(C#N)(C)C)(C)C,NA
Clc1cccc(c1O)Cl,TN
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,TP
Fc1cccc2c1ccc1c2nccc1,TP
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,TP
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
Oc1cc(Cl)c(c(c1)Cl)Cl,TN
[O-][N+](=O)c1nc2c([nH]1)cccc2,TP
OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN
ONc1ccc(cc1)C,TP
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,TN
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,TN
OCCN(CCO)CCO,TN
COc1cccc2c1C(=O)c1c(C2=O)cccc1,TP
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
CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP
Clc1ccccc1,TN
ON(c1ccc(cc1)Br)C(=O)C,TN
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,TP
c1ccc2c(c1)nccn2,TP
Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,TP
C[n+]1c2ccccc2cc2c1cccc2N.Cl,TP
FC(COc1nc(N)nc(n1)N)(F)F,TN
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],TP
Cc1c2ccccc2c(c2c1cccc2)C,TP
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,TP
COc1nsc2c1cc(N)cc2,TP
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],NA
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],TP
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,TN
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,FP
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,TP
COc1ccc(cc1)OC,TN
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,FP
BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,TP
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN
O=C(c1ccccc1N)OC/C=C/c1ccccc1,TN
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,TN
CNc1ccc(cc1)O,TP
CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,TN
Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,FP
N#Cc1cccc2c1cccc2[N+](=O)[O-],TP
CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,TP
CC(C1CCC2(CC1)OC2)(C)C,TN
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,TP
CCCCOC(=O)C,TN
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,TP
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,FN
Clc1ccc2c(c1)nsc2N,FN
CCCCCCCC/C=C\CCCCCCCCN,FN
CCC([N+](=O)[O-])CC,TN
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,TN
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,FP
Oc1ccc2c(n1)ccc1c2nc(n1C)N,TP
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,TP
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,TN
CN(c1ccc(cc1)/N=N/c1cccnc1)C,TN
Nc1ccc(c(c1)[N+](=O)[O-])C,TP
O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,TP
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],TP
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,FN
N[C@H](C(=O)O)CS/C=C/Cl,FP
Clc1c(Cl)ccc(c1Cl)Cl,TN
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,FN
CCOC(=O)N(CCOC(=O)C)N=O,TP
C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,NA
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,TN
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,TP
S1CCSCC1,NA
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,TN
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,TN
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,TP
Fc1c(F)c(F)c(c(c1F)Cl)F,TN
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
OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],TP
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,TP
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,TP
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN
CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,TP
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,TN
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,TN
CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,TN
Fc1cccc2c1ccc1c2cccn1,TP
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,TN
OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,FP
CC(=O)N(c1snc2c1cccc2)C,TN
CCCCCCCCCCCCCCCCCC(=O)N,TN
[N-]=[N+]=CC(=O)NCC(=O)N,TP
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,TN
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
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,TN
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,TP
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],TN
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,TP
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
CC(c1ccccc1)CCN=N#N,TP
C/N=N/O,TP
Nc1ccc(cc1)c1ccccc1C,TP
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],TP
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,TP
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,TN
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,FP
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,TP
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,TN
Cc1cc(ccc1N)/N=N/c1ccccc1C,TP
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,TP
ClCCNCCCNc1c2ccccc2nc2c1cccc2,TP
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,TN
CC(=O)Nc1cccc2c1cccn2,FP
ClCCCCN(COC(=O)C)N=O,TP
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,TN
CCCC=O,TN
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,TP
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,TN
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,TP
Cc1ccc(cc1)Cc1ccccc1,TN
Cc1cccc(c1)[N+](=O)[O-],FP
Cc1ccc(c2c1n(C)c1c2cccc1)C,TP
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,TP
O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,TP
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,TP
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,TN
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],TP
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,TP
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,FP
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,TN
Oc1cccc2c1cccc2,FP
Nc1ccc2c(c1)[nH]c1c2cccc1,TP
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,TP
CCCCCCCCCCCC[C@H]1CO1,TN
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,TP
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,TP
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,FP
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],TN
O(C[C@@H]1OC1)CCOC[C@@H]1OC1,TP
Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,TP
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,TP
COc1ccccc1C[C@H]1CO1,TP
COc1c2ccccc2nc2c1cco2,TP
O=Nc1cccc(c1)C,FP
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,TP
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,TP
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN
CCOC(=O)OC(=O)OCC,TN
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,TP
CCCC(=O)Nc1snc2c1cc(Cl)cc2,TN
CCOc1nc(N)nc(n1)N,TN
COc1ccc(cc1)/C=C/c1ccc(cc1)N,TP
OC(=O)c1ccccc1O.[Na+],TN
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,TN
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,TP
CCCCCCCCCCCCCCCCCC(=O)O,TN
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,TP
CNC[C@@H](c1ccc(c(c1)O)O)O,TN
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,TP
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],TP
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
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,TN
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,FP
NC(=O)OC1CO1,TP
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,TP
OC(=O)C/C(=C\C(=O)O)/C(=O)O,TN
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,FN
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,TP
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,NA
O=NN1CCNC1=O,TP
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,TN
[O-][N+](=O)c1ccc(c(c1)N)N,TP
OC1C=CC2C(C1O)O2,TP
c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,TP
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,TN
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],TP
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,TN
ClC(=O)c1c(Cl)cccc1Cl,FN
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
COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,TP
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,TN
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP
O1C[C@@H]1Cc1ccccc1,TP
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,TN
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
ClCCC(=O)N(c1snc2c1cccc2)C,FN
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,TP
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,TN
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,FN
Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,TP
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,TN
Nc1ccc2c(c1)nc1c(c2N)cccc1,TP
COc1ccc(cc1)C(C=C)O,FP
Oc1ccc(cc1)c1ccc(cc1)O,FP
COCN(c1c(CC)cccc1CC)C(=O)CO,TN
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,TP
Cc1ccc2c(c1)nc(n2C)N,TP
[O-][N+](=O)[CH-]CCC,TN
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP
Cc1cnccn1,TN
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,TN
O=c1ccc2c(o1)cc1c(c2)cco1,FP
OC(=O)Cc1ccc(cc1)Cl,TN
Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],TP
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN
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
O1CC1,FN
Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP
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
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,TN
Nc1ccc(cc1C)S(=O)(=O)O,TN
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,TP
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
COc1cc(N=Nc2ccccc2)ccc1N,TP
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,TP
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,FP
OC(=O)CS,NA
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,TN
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP
COc1cc(N)ccc1C,TP
CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,TN
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
C[C@H]([C@@H](CCl)Br)Br,TP
Nc1ccc2c(-c3ccccc3C2)c1,TP
O1CCOCCOCCOCCOCCOCCOCC1,TN
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,TP
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP
CCS(=O)CCSP(=O)(OC)OC,TP
CCCCCCCCCC[C@@H]1OC1,TN
[O-][n+]1cccc2c1C=CC1C2O1,TN
Oc1ccccc1c1ccccc1,TP
O=C/C=C/c1ccc(cc1)[N+](=O)[O-],TP
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,FN
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
Nc1ccc2c(c1)cc1c([n+]2C)cccc1,TP
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,TP
OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],TP
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,TP
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
COc1cc(N)c(cc1N)C,FP
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,TP
O=NN(Cc1cccc(c1)Br)C,TP
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],TP
O=Cc1ccc(cc1Cl)Cl,TN
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,TP
CCC(=O)Nc1ccc(c(c1)Cl)Cl,TN
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,FN
Clc1nncc2c1nccc2,TP
Cc1ccccc1N,TP
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
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP
O(Cc1ccccc1)CC1OC1,TP
Nc1ccccc1SCCSc1ccccc1N,TP
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],TN
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,FP
Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,TP
CCCCCCCCBr,FP
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,TP
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,TN
Cc1cccc2c1nccc2,TP
CCCCCCCCCCCCc1ccccc1,TN
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,TN
OCC(=O)N(c1ccc(cc1)Cl)O,TN
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,TP
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP
O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,TP
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,TN
OCc1nc(N)nc(c1)C1CC1,TN
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,TP
N[C@@H]1CCC[C@H](C1)N,TN
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
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,FN
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,TP
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,TN
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,TN
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,TP
COc1ccccc1N,TP
Nc1ccc2c(n1)c1ccccc1cc2,TP
CN(CCOC(c1ccccc1)c1ccccc1)C,TN
OCCOCCOCCO,FN
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,FP
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP
C[n+]1c2ccccc2c(c2c1cccc2)N,TP
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,TN
OC(=O)c1ccccc1C(=O)O,TN
Cn1c(N)nc2c1cc1cnccc1n2,FP
OC1C=Cc2c(C1O)ccc1c2nccc1,TP
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,NA
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
C1CCC2C(C1)c1ccccc1C=C2,TP
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,FN
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],TP
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,TN
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,TN
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,TP
c1ccc2c(c1)c1sc3c(c1cc2)cccc3,TP
NNc1scc(n1)c1ccc(cc1)N,TP
COCCOC(=O)C,TP
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
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,TN
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,TP
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,TP
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,FN
CC(C(O)C)O,TN
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,TN
Cc1cc(C)nc(n1)N,TN
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,TP
Nc1ccc(cc1)N=Nc1cccc(c1N)N,TP
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,TN
CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,TN
NCCCCC(C(=O)O)N,FN
CC(=O)Nc1ccc(c(c1)N)C,TP
CN(N=O)C[C@@H](CO)O,TP
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,TP
C/C=C\c1ccc(c(c1)OC)O,TN
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,FP
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,FN
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,TP
Nc1cc2nc3ccccc3nc2cc1N,TP
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP
COc1cc(ccc1OC)CC1CO1,TP
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,FP
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP
CCc1ccc(cc1)C,TN
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,TN
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,FP
[N-]=[N+]=NC[C@@H](CO)O,TP
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,FP
Fc1cc(F)c2c(c1)nccc2,TP
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,FP
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],TP
CCCCCCCCC,TN
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,FP
O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,TP
Oc1ccccc1,TN
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,TN
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,TP
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,TP
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
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,TN
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,TN
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
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,TP
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,TN
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,FP
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,TP
[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],TP
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,TN
BrCC(=O)c1ccc(cc1)Br,TN
CCCCCCN(C(=O)N)N=O,TP
CCOCC,TN
CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN
Fc1cccc2c1cccn2,TP
O=C/C=C/c1ccc(cc1)N(C)C,TN
ClCC(=O)Nc1snc2c1ccc(c2)Cl,TP
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,TP
CCOC(=O)CC(=O)C,TN
N1C2C1c1cscc1-c1c2csc1,TP
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,TN
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,TP
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,TN
O=Cc1ccc(cc1)[N+](=O)[O-],TP
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN
CCCCN(COC(=O)C)N=O,TP
CCC(=O)N(c1ccc2c(c1)cccc2)O,TP
OC(=O)O.N.N,TN
Oc1cc(Cl)cc(c1)Cl,TN
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,TP
[O-][N+](=O)c1ccc(c(c1)Cl)N,TP
Cc1cc2cc3ccccc3cc2c2c1cccc2,TP
Clc1ccc(c(c1)O)Cl,TN
Clc1ccc(cc1)[S@](=O)C,TN
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,TP
Nc1ccccc1,FP
O[C@@H]1OC(=O)C=C1CCl,TP
ONc1cc(ccc1C)[N+](=O)[O-],FP
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,TN
Nc1ccc2c(n1)n1ccccc1n2,TP
OC(=O)c1ccccc1C,TN
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,TN
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,TP
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,TN
OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,TP
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,TP
CCN(c1ccc(cc1)N=O)CC,FN
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,TP
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,TP
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],TP
CCCCCC(=O)O,TN
O[C@@H](c1ccccc1)C#N,TN
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,TN
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,TP
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,TP
ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,TP
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,TP
Nc1c2ccccc2cc2c1cccc2,TP
[O-][N+](=O)c1cccc(c1)C(F)(F)F,TN
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,TN
Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,TP
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,TN
COc1c2ccc(=O)oc2c(c2c1cco2)OC,FP
OC(=O)c1ccccc1O,TN
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],TP
CCCCC=C,TN
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,TN
CCCCN(/C(=N/O)/C=O)N=O,TP
Nc1ccc(c(c1)[N+](=O)[O-])N,TP
Fc1ccnc2c1cccc2,TP
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,TN
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP
O=C1c2ccccc2-c2c1cccc2,FP
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,TN
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,TP
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,TP
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
C[C@H](CN1C[C@@H](OC1=O)C)O,NA
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,TP
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],TP
ONc1nc(N)nc2c1[nH]cn2,TP
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,TP
O=Nc1ccc2-c3c(Cc2c1)cccc3,TP
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,TP
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,TN
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,TN
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,TN
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
O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,TP
Cc1ccc(cc1)CC[C@@H]1OC1,TP
O=C(Nc1ccc(cc1)O)CC(=O)C,TN
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,TN
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,TN
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP
C[N+](Cc1ccccc1)(C)C,TN
Nc1cccc2c1cc1ccccc1c2,TP
c1ccc2-c3ncsc3CCc2n1,NA
ClC1=CC(=O)C(C1=O)(Cl)Cl,NA
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,TP
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,TP
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,TP
O=CC1=CCC(CC1)C(=C)C,TN
CN(c1[nH]cnc2-c1ncn2)C,TP
Brc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,TP
OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,TP
CCNS(=O)(=O)c1ccc(cc1)C,TN
c1ccc2c(c1)cc(cc2)OCC1CO1,TP
O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,TN
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
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,TP
Cc1ccc(cc1)C[C@@H]1OC1,TP
C[n+]1c2ccccc2cc2c1cccc2.Cl,TP
C/N=N/O.[K+],TP
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,TN
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,TP
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,TP
Clc1ccc(c(c1)Cl)C(=O)Cl,TP
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,FN
C=CCC[C@H]1CO1,FN
CC(=O)Nc1snc2c1cc(Cl)cc2,FN
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,TP
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,TP
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,TN
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,TP
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],TP
CCCCCCCCCc1ccc(cc1)O,TN
CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,TN
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,TP
NCCCCCCCCCCC(=O)O,TN
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,TP
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,TP
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,FP
OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,TN
O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,TP
O=C/C(=C(/C(=O)O)\Cl)/C,TP
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,TP
COc1nsc2c1cc(OCC1CO1)cc2,TP
CCCC[C@H](CO)CC,TN
CCCCCN(CCCCO)N=O,TP
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,TN
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,TN
CN(c1ccc(nn1)NN)C[C@H](O)C,NA
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,TN
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,TN
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,TP
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,TN
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,TN
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,TN
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,FN
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,TP
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,TN
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,TP
COC(=O)c1ccc(cc1)C=O,TN
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP
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
Nc1ncnc2c1ncn2Cc1ccccc1,TP
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,TP
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,TP
C=CC(=O)OCCCCCCOC(=O)C=C,TN
CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,TP
ONc1ccc(cc1)Sc1ccccc1,TP
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,FP
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP
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
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,TP
Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,TP
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,TP
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
CN(CCN(c1ccccn1)Cc1cccs1)C,TN
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,TN
c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,FP
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,TP
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,FP
N#N=NCC(Cn1cnc2c1ncnc2N)O,TP
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,TP
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,TN
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP
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
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
CN1CCN(CC1)C,TN
Nc1ccc(c(c1)C)c1ccc(cc1C)N,TP
OC(=O)c1ccc(cc1)C(=O)O,TN
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,TN
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP
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
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,TP
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,TP
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,TP
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,TN
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,FP
OC(=O)c1cccc2c1nccc2,TN
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,TN
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,TP
C[C@H](C(=O)NCc1ccccc1)Br,TP
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,TP
COc1ccc(cc1)N.Cl,TP
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,TP
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],FN
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP
Nc1nc2c(n1C)c(C)cc1c2nccn1,TP
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],FP
ClCc1c2ccccc2cc2c1cccc2,TP
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,FP
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
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,TP
COc1ccc(cc1)CC[C@@H]1OC1,TP
ONc1cnc2c(c1C)nc1n2cccc1C,TP
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,TP
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,TP
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,TP
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
Cc1ncc(nc1)C,TN
C/C=C\C=C/C(=O)O,TN
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,TP
n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,TP
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],TN
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,FN
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,FP
CCc1ccc(nc1)C,TN
Nc1ccc(c(c1)N)C,TP
C1CCCO1,TN
O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,TN
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,TN
ClC(c1ccccc1)C(=O)Cl,TP
Fc1cccc2c1c1cccnc1cc2,TP
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,TP
BrCCCCCCCC(=O)O,FN
C/C=C/C=O,TP
CCCCOC(=O)COc1ccc(cc1Cl)Cl,TN
CCNc1nc(NC(C)C)nc(n1)O,TN
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TN
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
CC(OOC(C)(C)C)(C)C,TN
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,TN
c1ccc(cc1)c1ccccc1,FP
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,TP
O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,FP
c1cnc2c(c1)c1CCC3C(c1cc2)O3,FP
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,FP
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,TN
OCc1c(CO)cnc(c1O)C.Cl,NA
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,TN
CNC(=O)O/N=C/C(SC)(C)C,TN
ClCCNc1ccc(cc1)CCCC(=O)O,TP
Fc1ccc2c(c1)cccn2,TP
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
O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP
CCSCSP(=S)(OCC)OCC,TN
COCCOCCOCCOC,FN
c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,TP
Cc1cc2ccccc2c(c1)[N+](=O)[O-],TP
COc1c2ccccc2[n+](c2c1cco2)[O-],FP
Nc1ccc(cc1)Nc1ccccc1,TN
CCC(c1ccc(cc1)O)(C)C,TN
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN
CCCCOC(=O)C=C,TN
CCOCCOC(=O)C,TP
[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,TP
[O-][N+](=O)c1scc(c1)C(=O)N,TP
Nc1ccc(cc1)Oc1ccccc1,TP
Nc1cccc2c1snc2,TP
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,FN
n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,TP
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
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,TN
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,TP
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,TP
COc1ccccc1[N+](=O)[O-],TP
Nc1sc2c(-c3cccnc3CC2(C)C)n1,TP
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],TP
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,FN
COc1ccc(cc1)[N+](=O)[O-],TP
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,TN
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,TP
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,TP
OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],TN
Nc1cccc2c1cccn2,TP
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN
Clc1cc(Cl)c2c(c1)c(N)sn2,TP
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],TP
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,TN
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,FP
Oc1c2ccccc2nc2c1cco2,FP
[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN
OC1C=Cc2c(C1O)c1cccnc1cc2,FP
CC(C(=O)NCc1ccc(cc1)Cl)Br,TP
COc1cccc2c1C1(C)OOC1(O2)C,TP
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,FP
N/N=c/1\sc2c(n1C)cccc2.Cl,FN
[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
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,TN
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,TP
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,TP
OC(C1CO1)CO,FN
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,TP
ClCC(=O)Nc1c(CC)cccc1CC,FN
OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O,TN
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],TP
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],TP
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,TN
CCNc1ccccc1,FP
Fc1cnc2c(c1)cc(c1c2cccc1)F,TN
Fc1ccc(c(c1)F)N,TP
OC(=O)CCC(=O)O.[Na+],TN
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,TN
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,TN
OC(=O)CCCC(=O)O,TN
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,TP
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,TN
OCc1cccc2-c3c4c(-c12)cccc4ccc3,FP
O=Nc1cc(ccc1C)[N+](=O)[O-],TP
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,TN
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,TP
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,TN
Oc1ccc2c(c1)oc(=O)cc2C,TN
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,FN
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,FP
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,TN
ClCc1ccc(cc1)Br,TN
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,TP
CCOc1ccc(cc1N)N,TP
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,TN
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,TN
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,TN
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,TP
OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N,TN
BrCc1ccccc1,FN
CC(=O)Nc1cccc(c1)O,FP
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,TN
C=CCCC1CO1,FN
Clc1ccc(c(c1)N)C,FP
C[C@H]([C@H](O)C)O,TN
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP
Oc1cc(O)c2c(n1)cccc2,TP
CC1(OC1)c1ccccc1,TP
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,TN
O=C(C1(C)OC1)NCc1ccccc1,TP
Cc1ccc(c(c1)C)[N+](=O)[O-],TP
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,TN
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,TN
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP
Cc1cc(C)cc(c1)C,TN
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,TN
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,TP
Oc1cccc(c1)[N+](=O)[O-],TP
C/C=C/c1ccc(cc1OC)OC,FP
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,TP
C=CCc1cc(OC)c2c(c1)OCO2,TN
O=C1C=CC(=O)c2c1c(O)ccc2O,TP
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],TP
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,FP
O/N=C(/c1ccc(c(c1)O)O)\N,TP
O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,TP
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,TP
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,FP
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,TP
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,TN
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,TP
O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,TN
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,TN
OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,TP
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,TP
COc1cc(C=C)ccc1O,TN
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,TP
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
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
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,FP
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],TP
COC(=O)c1ccc(cc1)O,TN
Cc1cnc2c(n1)ccc1c2nc(n1C)N,TP
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,TP
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],FN
C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,FN
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
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,TP
CCCCCCC(=O)O,TN
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
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,TN
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,TP
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
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],TP
[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
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,TN
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,TN
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,TN
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
C=CCc1ccc(c(c1)OC)OC,TN
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,TN
c1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
OCCCCN(CCO)N=O,TP
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,TP
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,TP
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,FN
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,TP
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,TN
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,TP
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,TP
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,TP
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,TN
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,TP
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,FP
[O-][N+](=O)c1ccc2c3c1cccc3CC2,TP
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,TN
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,FP
BrCc1c2ccccc2cc2c1c1ccccc1cc2,TP
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],TP
ONc1nc2c(n1C)cc(cn2)c1ccccc1,TP
C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,TN
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,TP
c1ccc2c(c1)ccc1c2cccn1,TP
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,TN
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,TN
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,TP
CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,TN
COc1nsc2c1c(ccc2)[N+](=O)[O-],TP
O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,TN
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,TN
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,FN
ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,TP
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,FP
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,TP
C=CC(=O)OCC(COC(=O)C=C)(C)C,TN
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,FP
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,FP
CCOC[C@H]1CO1,TP
C(C1OC1)Cc1ccccc1,TP
CCOP(=S)(SCCl)OCC,TN
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,TP
OCCOCC,TN
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,TN
Nc1ccc2c(c1)ccc1c2cccc1,TP
OC1C2OC2c2c(C1O)c1cccnc1cc2,FP
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,TN
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,TN
ONc1cc(C)cc(c1)C,TP
CC(CC(=O)Nc1snc2c1cccc2)C,TN
OCCN1CCNCC1,FP
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
Nc1cc(Cl)c(c(c1)Cl)Cl,TN
c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,TP
Clc1nncc2c1ccnc2,TN
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,TN
CC/C=C/CC/C=C/C=O,FP
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,TP
Cc1ccccc1S(=O)(=O)N,TN
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,FP
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,TP
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,TP
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,TP
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],TP
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,TP
CNC(=O)ON(C(=O)NC)C(=O)C,TP
Cc1ccccc1OC[C@H]1CO1,TP
CCCCCCCCCCCCCN1CC(C)OC(C1)C,TN
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,TN
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,TP
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,TP
CCOCN(c1c(C)cccc1CC)C(=O)CCl,FP
O=C(Nc1ccc(cc1)Cl)CCC(=O)O,TN
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,TP
COc1nsc2c1ccc(c2)[N+](=O)[O-],TP
c1ccc(cc1)NNc1ccccc1,TP
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,TP
O1CCOCC1,TN
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,FP
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP
CCCOC(=O)C(=C)C,TN
CCn1c(N)nc2c1ccc1c2nc(cn1)C,TP
[O-][N+](=O)c1ccccc1C(F)(F)F,TN
Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP
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
OC(=O)CCCc1c[nH]c2c1cccc2,TN
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],TP
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],FP
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,TP
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,TP
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,TP
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,TP
OCC12OOC2(C)c2c(O1)cccc2,FP
Cc1ccc2c(c1)c1cc(C)ccc1cc2,TP
COc1c(Cl)ccc(c1C(=O)O)Cl,TN
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,TP
Clc1ccc(c(c1Cl)O)Cl,TN
Cc1ccc2c(c1)nn[nH]2,FP
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,TN
Cn1cnc2c1c(=O)n(C)c(=O)n2C,TN
O=C(Nc1ccccc1C)CC(=O)C,TN
C[C@@H]1O[C@@H](C)CN(C1)N=O,TP
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,TN
OC(=O)CN(CC(=O)O)CC(=O)O,TN
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,TN
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,TN
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,TP
O1C[C@@H]1COc1ccccc1,TP
[O-][N+](=O)c1cccc2c1cccc2C,TP
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,TP
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
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,FP
Cc1ccc(cc1)N(C(=O)C)O,TN
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],TP
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
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,FP
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
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,TN
Fc1ccc(c(c1)[N+](=O)[O-])F,TP
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,TP
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,FP
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,FP
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],TP
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,FN
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,TP
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
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,NA
CC(=O)c1ccccn1,FP
OCCN(CC)CC,TN
CC(COC(=O)C(=C)C)C,TN
Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,NA
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,TN
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,FP
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],TP
CN(N=O)CCCC,TP
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,TP
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,TP
CC(=O)Nc1ccc(cc1)C,FN
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
N[C@H](C(=O)NCC(=O)O)CS,TP
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,FP
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,TN
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,TP
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
CCCC[C@H](COS(=O)(=O)O)CC,TN
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,TN
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,TP
Oc1ccc(cc1)[N+](=O)[O-],FP
COc1ccc(cc1)CNC(=O)[C@H](Br)C,TP
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,TN
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,TP
Ic1cc(Cl)c2c(c1O)nccc2,FP
[N-]=[N+]=NCCC(C(=O)O)N,FN
ClCc1cccc(c1)[N+](=O)[O-],TP
COC(=O)c1oc(c(c1Cl)Cl)N,FP
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,FN
Nc1nc(C)c2c(c1)[nH]c1c2cccc1,TP
Cc1cccc2c1-c1ccccc1[C@@H]2C,TP
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
COc1cc(/C=C/C(=O)O)ccc1O,TN
Nc1cnc2c(c1)cccc2,TP
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,FN
O=C1CCCO1,TN
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,TP
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,TN
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,TP
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN
O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,TN
O1CCOCCOCCOCCOCCOCC1,TN
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,TP
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,TP
CC(CCOC(=O)CC(C)C)C,TN
Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,FP
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,TP
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,TN
CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,TP
C[C@H]([C@@H](CBr)Br)Cl,TP
N1C(=O)/C(=N#N)/C=NC1=O,NA
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,TP
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,TP
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,TP
CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,TN
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,TP
Oc1ccc(c(c1)O)O,FN
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,FN
ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,TP
CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,TN
O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,TP
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,TP
COC(=O)c1ccc(cc1)C(=O)OC,TN
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,TP
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,FN
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,TN
O=CN(c1ccc(cc1)c1ccccc1)O,TP
COc1ccc(cc1C(C)(C)C)O,TN
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],TP
N#Cc1ccc(cc1)[C@]1(C)OC1,TP
O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,TN
c1ccc(cc1)Nc1cccc2c1cccc2,FP
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
OC1C2OC2c2c(C1O)ccc1c2nccc1,TP
O=Cc1cccc(c1Cl)Cl,TN
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,FP
NNc1ccccc1[N+](=O)[O-],TP
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,TN
CCCCOS(=O)(=O)C,TP
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],TN
OCc1ccccc1[N+](=O)[O-],TN
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,TP
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,TN
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN
CCCCCCCC[C@H]1CO1,TN
CCCCCCCCCCCCC=C,TN
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,TN
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,TP
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
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],TP
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,TP
ClCCN([P@](=O)(O)N)CCCl,TP
CCN(/C(=N/O)/C=O)N=O,NA
CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,TP
Fc1cnc2c(c1)c1ccccc1cc2,FN
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,TN
C1CCCC2C(CC1)O2,TN
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,TP
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,TN
Nc1ccc(cc1)N.Cl.Cl,TP
NC(=S)Nc1ccccc1,TN
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,TP
SCC(C(=O)O)NC(=O)C(S)(C)C,TN
O1CC1Cc1ccccc1,TP
[O-][N+](=O)c1cccc2c1c1ccccc1o2,TP
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,TP
NC(=O)N=NC(=O)N,FN
BrCC(=O)c1ccc(cc1)c1ccccc1,TP
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,TN
O=c1[nH]c(=O)n(cc1F)C1CCCO1,TN
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,TN
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
CCN(C(=O)N)N=O,TP
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,TN
O=NN(Cc1cccc(c1)C#N)C,TP
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],TP
C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,FN
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],FP
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
Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,TP
OC1CCN(CC1)N=O,TP
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,TP
NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,TN
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,TP
C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,TP
Oc1ccccc1c1ccccc1,TP
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,TN
ONc1ccccc1C,TP
CCCCCNCCCCC,TN
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,TP
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,TP
Clc1ccnc2c1cccc2,TP
O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,TN
OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,FP
ONc1[nH]cnc2-c1ncn2,TP
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],FP
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,TP
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,TN
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,TN
Cn1c2ccccc2c2c1cccc2,TP
CCN(c1ccccc1)Cc1ccccc1,FP
C[C@H](C(=O)Nc1ccccc1)Br,TP
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,TP
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,TN
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,TP
CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,TN
COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,TN
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP
C[C@H](C=O)CC,TN
CCCc1cc(O)nc(n1)S,TN
O=C1c2ccccc2CCc2c1cccc2,FP
C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,TP
OC1C=Cc2c(C1O)ccc1c2cccn1,FP
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,TN
[O-][N+](=O)c1cccc(c1N)C,TP
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,TP
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,TP
[O-][N+](=O)c1ccc2c(c1)[nH]nc2,TP
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN
CCCCCCCCCCCCOC[C@@H]1OC1,FP
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],TP
BrCc1ccc(cc1)Br,TN
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],FP
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,NA
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,TP
N1CCNCC1,FP
COCN(c1c(CC)cccc1CC)C(=O)CCl,FN
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
CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,TP
Cc1cc2ccccc2c(c1)C,FP
Nc1ccc2c(c1)nccc2,TP
O=CN(c1ccccc1)O,FP
Oc1ccc2c(c1)[nH]c1c2ccnc1C,TP
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,TN
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,TP
c1ccc2c(c1)c(CCC1CO1)ccc2,TP
OC(=O)/C=C/c1ccc(c(c1)O)O,TN
NC1CCCC(C1)N,TN
Nc1ccc(cc1)c1ccc(cc1)Cl,TP
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],TP
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,TP
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,TN
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
OC(=O)C(CCl)Cl,TN
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,TP
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,TP
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,TN
Nc1ccc2c(c1)c1ccccc1n2C,TP
CCC(Nc1snc2c1cccc2)C,TN
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
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
CCCCCCOC(=O)C=C,TN
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],TN
Clc1ccc(c(c1)[N+](=O)[O-])Cl,TP
OCCCNP(=O)(N(CCCl)CCCl)O,TP
[O-][N+](=O)c1ccc(c(c1)N)C,TP
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
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,TN
CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,TN
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,TP
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,TP
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,TN
COc1ccccc1CC1CO1,TP
CN(C(=O)c1cccnc1S(=O)(=O)N)C,TN
c1ccc(cc1)c1ccc(cc1)CC1CO1,TP
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,TN
Nc1ccc(cc1)Cl,TP
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,TN
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,TN
NCCCCCCN,TN
OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,TN
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,NA
CCCC/C=C/C=C/C=C/C=C/C=C/OC,TP
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,FP
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,FN
[O-][N+](=O)c1cccc(c1O)N,FP
O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,TN
CCCCCCCCCCCl,TN
Clc1ccc(cc1)S(=O)C,TN
Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,TN
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,FN
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],TP
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
O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,TN
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,TP
Cc1cc(N)c(cc1N)C,TP
C=Cc1ccc(cc1)N,TP
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,TP
O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,TP
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,TN
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
NC(=O)c1ccccc1C,TN
C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,TN
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,TN
C[N+]1(C)CCOCC1,TN
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],FN
COc1ccccc1N.Cl,TP
CCCCCOC(=O)C(=C)C,TN
CCCCCCCCCCCC(=O)N(CCO)CCO,TN
O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN
BrC(C(C)(C)C)C(=O)Nc1ccccc1,FP
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,TP
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,TP
Nc1[nH]cnc2-c1ncn2,FN
C1CCC2C(C1)CC1(CC2)CO1,TN
[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,FP
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,TP
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],TP
CNC(=O)Oc1cccc2c1OC(C2)(C)C,TN
[O-][n+]1cccc2c1C1OC1C=C2,TN
Cc1ccc(c(c1)O)C,TN
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,FP
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,TP
N#N=Nc1nc2c(n1C)c1cccnc1cc2,TP
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,TP
CCCC[C@H](CN)CC,TN
NC(=O)c1ccc(cc1)[N+](=O)[O-],TP
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
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,TP
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
O=C/C(=C/c1ccccc1)/C,TN
CC(c1ccc(cc1)O)(CC(C)(C)C)C,TN
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,TN
NCCCNCCCN,TN
CC1=CC[C@@H](CC1)C(=C)C,TN
ClC(=O)c1ccccc1C,TP
ClC(=O)c1cccc(c1)[N+](=O)[O-],TP
Cc1cc2c(nc1N)[nH]c1c2cccc1,TP
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],FN
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN
COP(=S)(Oc1ccc(c(c1)C)N)OC,FN
CN(N=Nc1ccccc1)C,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,TP
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,FP
CC(OP(=O)(F)C)C,TN
CC/C=C/C=C/C=C/C=C/C=O,FP
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,TN
CCOC(=O)CNC(=O)CBr,FP
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,FN
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,TP
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,TN
COc1ccc(cc1)CN(N=O)C,FP
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
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,TN
ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
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
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,TP
Cc1cc2n(C)c(nc2c2c1nccn2)N,TP
COc1ccc2c(c1)nc(n2C)N,FN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,TP
OC(=O)/C=C/c1ccc(cc1)N,TN
C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,TN
Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,TP
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,TP
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
CCCCCCCCCCCCCO,TN
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,TP
OCCc1ccc(cc1)[N+](=O)[O-],TP
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,FP
ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,TP
CCOc1cccc(c1)N,TP
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,FP
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,FN
Cc1cc(C)cc(c1)O,TN
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,TP
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,TP
CC1=CC[C@H](CC1)C(O)(C)C,TN
[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],TP
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,TP
Cc1cccc2c1ccc1c2cccc1,TP
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,TP
O=C/C=C/C=O,TP
Nc1cccc2c1c(N)c1c(n2)cccc1,TP
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN
Cc1cc(C)c(cc1C)C,TN
COC(=O)C(=C)C#N,FN
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,TN
CCNS(=O)(=O)c1ccccc1C,FN
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN
CC(Nc1ccccc1)C,TN
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
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,TN
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN
CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,TN
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,TP
O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,TP
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,FN
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,TN
Nc1ccc2c(c1)c(N)c1c(n2)cccc1,TP
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],TP
ClC(=O)c1ccccc1C(=O)Cl,TP
c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,TP
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,TP
N#Cc1cccc(c1)[N+](=O)[O-],FN
OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP
ONc1cnc2c(c1)nc1n2cccc1,TP
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
Cc1ccc2c(c1)cccc2[N+](=O)[O-],TP
Nc1ncnc2c1nc[nH]2,FN
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,NA
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,TP
Nc1cc(Cl)cc(c1)Cl,TN
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,FP
O=C1CCC(=O)N1c1ccc(cc1)Cl,TN
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,TP
O=C(C1OC1)Nc1ccccc1,TP
CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN
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
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,TN
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,TP
COc1cc(ccc1OC)Cc1cnc(nc1N)N,FN
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,TP
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,TP
SC[C@@H](C(=O)O)NC(=O)C,FN
c1cc2ccc3c4c2c(c1)ccc4cnc3,TP
Nc1ccc2c(c1)nc1c(n2)cccc1,TP
c1ccc(cc1)N/N=N/c1ccccc1,TP
O=C1CCc2c1ccc1c2ccc2c1cccc2,TP
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,TP
CC(=O)Nc1ccc(cc1)N,TP
COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,TN
Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,TP
[O-][N+](=O)c1ccccc1C(=O)Cl,TP
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,TP
[O-][N+](=O)c1c(O)ccc2c1cccc2,FN
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],TP
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
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,TN
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,TN
[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],FP
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],TP
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,TP
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],TN
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,TP
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,TP
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,TN
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,TN
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,FP
NNC(=O)CNC(=O)/C=N#N,TP
COC1OC(=O)C(=C1C(Cl)Cl)Cl,TP
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,TP
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,TP
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,TP
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,TP
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,TN
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,TN
CCCCCOc1ccc(cc1)N=O,FN
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,TP
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,FN
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,TN
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,TN
CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,TN
COc1nsc2c1ccc(c2)OC[C@H]1CO1,TP
COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],TN
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
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP
OCCN(N=O)CCO,TP
COc1cc(N)c(cc1N)[N+](=O)[O-],TP
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,TP
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
COc1cccc(c1)[N+](=O)[O-],FP
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,TN
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,FP
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,TP
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,TN
ClN1C2C1c1ccccc1-c1c2cccc1,TP
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,TP
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,TN
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,TP
CN(N=O)CC,TP
Clc1cccc(c1)C(=O)Cl,TP
CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,TN
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,TP
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
Clc1ccccc1C(F)(F)F,TN
BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,TP
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,TN
CCCCOC(=O)c1ccc(cc1)N,TN
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,TN
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,TP
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,TN
ONc1ccc(cc1)c1ccccc1,TP
[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,FN
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,TN
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,TN
CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,TP
COC(=O)C(=C)C,TN
BrCC(=O)Nc1ccccc1,TN
NCCNCCNCCNCCNCCN,TP
O=NN(C(=O)N)CCC(=O)O,TP
OC(=O)C(CC(=O)O)CC(=O)O,FP
Cc1cccc2c1cccn2,TP
O=c1[nH]ncc2c1cccc2,TN
CC(=O)NC(C(=O)O)CSCCCl,TP
Cc1ccc(o1)C=O,FP
O=NN(Cc1ccc(cc1)F)C,TP
Nc1cccc(c1)N,FN
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],FP
Sc1ncnc2c1[nH]cn2,TP
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],TN
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,TP
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
[O-][N+](=O)c1cc2c(cc1)ncn2C,TP
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,TN
Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,TN
CC(=O)Nc1ccc(cc1)c1ccccc1,TP
Oc1ccc(c(c1)C(C)(C)C)O,TN
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
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,TP
CCCCN(CC(=O)CC)N=O,TP
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,TN
[O-][N+](=O)c1cccc2c1cccc2,TP
ONc1nc2c(n1C)ccc1c2cccn1,TP
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP
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
BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,TP
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,TP
OC(=O)CCc1c[nH]c2c1cccc2,TN
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
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
Nc1cccc2c1nc1ccccc1n2,TP
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,FP
C1CCCCNC1,TN
C[N+](Cc1ccccc1)(C)C.Cl,TN
CCn1c(N)nc2c1ccc1c2cccn1,TP
Clc1ccc(cc1)Cl,TN
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,TP
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
Cc1ccc2c(c1C)c1ccccc1cc2,FP
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,TP
NNc1ccccc1,TP
COc1ccc(c(c1)C(C)(C)C)O,TN
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
N#N=Nc1nc2c(n1C)cccc2,TP
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,FN
OC(COc1cccc2c1cc[nH]2)CNC(C)C,TN
C[n+]1c2ccccc2nc2c1cccc2,TP
CN(c1nc2c(n1C)ccc1c2cccn1)C,TP
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,TN
CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,TN
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,TP
N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,TN
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],FP
BrCc1cccc(c1)CBr,TN
BrC(C=O)CBr,NA
Cc1cc(C)c(c(c1N)C)N,TP
Cc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],FP
CC(=O)c1ccc(cc1)[N+](=O)[O-],TP
ClCSP(=S)(OCC(C)C)OCC(C)C,TN
CCCCOC(=O)c1cccc2c1nccc2,TN
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,TP
N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,TP
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,TN
Cc1cc2ccccc2c2c1c1ccccc1cc2,TP
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,TN
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,TP
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,TP
COc1ccc(ccc1=O)[N+](=O)[O-],TP
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,FP
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,TP
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],TN
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,TP
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
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,TN
Clc1cccc(c1)C(=O)O,TN
COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,FP
CC(c1cc(ccc1N)c1ccccc1)C,TP
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],TN
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,TP
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,TP
C1N2CN3CN1CN(C2)C3,NA
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,FP
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,FN
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,TN
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,TN
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,TN
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,TP
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,FP
COc1cc(ccc1N)[N+](=O)[O-],TP
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],TN
C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,TP
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,FP
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,TN
Nc1cccc2c1nccc2,TP
COc1cc(N)ccc1N,TP
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
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,TP
OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,TN
CC[S@@](=O)CCSP(=O)(OC)OC,TP
CCCCCC[C@@H]1OC1,TN
NC(=O)CCCCC(=O)N,TN
BrCCSCC(C(=O)OC)NC(=O)C,TP
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,TP
CN(c1nc(C)c(c(n1)O)C)C,TN
OCc1cccc(c1)[N+](=O)[O-],TN
O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,TP
CNC(=O)Nc1ccc(cc1)Br,TN
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,TN
O1CCOCCOCCOCC1,TN
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,TN
O=C(Cc1ccccc1)OCc1ccccc1,FP
OC(=O)CCC(=O)O.[Na+].[Na+],TN
OC(=O)c1ccc(c2c1snn2)O,TN
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,TN
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,FN
Nc1ccc(cc1)F,TP
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,FP
Oc1ccc(c(c1)C)C,TN
CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,TN
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],TP
C/C(=N\O)/C(=O)C,TN
O=C1C=C(C)C(=O)C(=C1)C,TN
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,TN
COP(=O)(OC)O,FP
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
Cc1ccc(cc1)N(C)C,TP
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,TN
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,TN
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,TN
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,TP
COc1cc(=O)[nH]c(=O)[nH]1,TN
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,TN
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,TN
O=Cc1ccc(c(c1)Cl)Cl,TN
c1ccc2c(c1)cnnc2,TN
CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,TN
[O-][N+](=O)c1ccnc2c1cccc2,TP
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
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,TN
COc1nsc2c1cccc2OC[C@H]1CO1,TP
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,FP
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
O=NN(Cc1ccc(cc1)C)C,FP
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
COC(=O)COc1ccc(cc1Cl)Cl,TN
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,TN
COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
Cc1ccccc1O,TN
CNC(=O)Oc1ccccc1,FP
Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,TN
COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,TN
[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,TP
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,TP
CONC(=O)Nc1ccc(cc1)Br,TN
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,TN
[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,TP
Clc1ccc(c(c1)Cl)Cl,TN
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,TN
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,TP
O(Cc1cccc2c1cccc2)CC1CO1,TP
Nc1ccc(c(c1)N)O,TP
NC(=O)c1cnccc1C(F)(F)F,TN
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,TN
OC(=O)c1c(Cl)cccc1Cl,TN
COC(=O)Nc1nc2c([nH]1)cc(cc2)O,TN
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,TP
COc1ccc(cc1)C=C,TN
C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,TN
C(C1OC1)CC1OC1,FN
Cc1cnc2c(c1)cccc2,TP
C/C=C(/C=O)\Cl,TP
ClCc1ccc(cc1)F,FP
OC1C2OC2c2c(C1O)ccc1c2cccc1,TP
CCCCCCCC(=O)O,TN
Cc1ccccc1N.Cl,TP
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,TN
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
COCCOC(=O)C=C,TN
ONc1ccc(c(c1)Cl)Cl,FP
OCc1ccc(cc1[N+](=O)[O-])N,TP
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,FP
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,TP
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,TN
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,TP
CCCCCCCC(=O)Nc1snc2c1cccc2,TN
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,FP
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,TN
O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,FN
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],FP
CNN=NC,NA
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,TP
Nc1ccc2c(c1)s[nH]c2=O,FP
CCOCCOC(=O)/C=C/c1ccc(cc1)OC,TN
CCOc1cccc2c1nccc2,FP
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,TP
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,TP
Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,TN
Cc1cc2ccccc2c2c1cc1ccccc1c2,TP
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,FP
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,TN
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],TP
CC1=CC(=O)c2c(C1=O)cccc2O,TP
Nc1cc([N+](=O)[O-])c(cc1F)N,TP
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
Nc1ccc2c(n1)n1cccc(c1n2)C,TP
O=NN(Cc1cccc(c1)OC)C,TP
CO/N=C(\c1ccccc1CO)/C(=O)NC,TN
c1cc2ccc3c4c2c(n1)ccc4ccc3,TP
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,FP
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
OCC(CBr)(CBr)CBr,TP
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,TN
N#N=NCC(Cn1cnc2c1ncnc2Cl)O,TP
CNC(=O)Oc1ccc(cc1)c1ccccc1,TP
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,FN
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
Cn1c(N)nc2c1cc1ncccc1n2,FP
Nc1ccc(c(c1)N)N=Nc1ccccc1,TP
CCCCCCCCCCCCCCCCCCCC,TN
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,TP
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,NA
OC(=O)c1ccc(cc1)[N+](=O)[O-],TP
CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,TP
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,TP
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,TN
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,TP
ONc1ncnc2c1ncn2C,TP
CNS(=O)(=O)c1ccc(cc1)N,FP
Nc1ccc(cc1Cl)NOS(=O)(=O)O,TP
CNC1Cc2cccc3c2c(C1)ccc3.Cl,TP
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,TP
Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,FP
CC(c1ccc(cc1)NC(=O)N)C,TN
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,NA
CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,TN
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP
Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,TP
N#Cc1cc(c2ccncc2)c(nc1O)C,TN
CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
Cc1cccc(c1)c1nc2c(o1)cccc2,TN
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
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP
CCOP(=S)(SCSC(C)(C)C)OCC,TN
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,TN
OCc1c(N)cccc1[N+](=O)[O-],TN
[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
CC1CCCC1,TN
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP
O=C1C=C(O)c2c(C1=O)cccc2,FP
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,TP
CCNc1cccc(c1)O,FN
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],TP
ClCCN(CCCl)C,FN
NC(=O)c1ccccc1C(=O)N,TN
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,FP
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,TN
Cc1cc(N)c(cc1C)C,TP
Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,NA
c1ccc2c(c1)cncc2,FP
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,NA
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,TP
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,TP
c1ccc2c(n1)cnnc2,TN
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,FP
Oc1cccc2c1cccn2,FN
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
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,TN
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,TN
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,TN
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,TP
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,TN
O=C(C1OC1)NCc1ccccc1,TP
COC(=O)C12OC2(C)C(OC1=O)C,TP
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,TP
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,TP
CC(=O)Nc1ccccc1C,FN
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,TP
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,TP
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,TP
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,TN
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
Fc1cc2cccnc2c2c1cccc2,TP
COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],FP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,TP
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,NA
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,TP
OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,TN
BrCc1c2ccccc2c(c2c1cccc2)C,TP
OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,FP
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TP
O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,TN
CCCCCN1C2C1c1ccccc1-c1c2cccc1,TP
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,TN
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,TN
CC(=O)c1ccc2c(c1)cccc2,FP
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,FP
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,FP
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,TN
COc1cc(N)c(cc1N)OC,FN
Nc1ccc(c(c1)N)[N+](=O)[O-],TP
Cc1ccc(c(c1)C)O,FN
CC(=O)c1cccc(c1)[N+](=O)[O-],TP
OCC1OC(CC1O)n1cc(I)c(nc1=O)N,TN
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,TN
NS(=O)(=O)c1cccc2c1nccc2,FP
CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,TN
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,TP
CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,TP
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,TP
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,TP
O=NN1CCN([C@H](C1)C)N=O,TP
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,TP
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,TP
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,TN
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,TN
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,NA
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,TP
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,TN
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,TP
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN
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
CNC(=O)CSP(=S)(OC)OC,FN
O1C2C1c1cscc1-c1c2csc1,TP
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,TP
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,TP
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,TP
OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,TN
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,TP
O=Cc1ccccc1,TN
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,FP
Nc1ccc2c(c1C(C)(C)C)cccc2,FP
OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,TN
Cc1ccc(c(c1)C)N,TP
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,TP
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,TN
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,TP
NCC(=O)Nc1ccccc1,FN
CC(=C)C(=O)OCCO,TN
NNc1nncc2c1cccc2,TP
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,TP
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,FN
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,FN
C/C=C/C=C/C=O,TP
COC(=O)C1OC1c1ccccc1,FN
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],TP
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,TN
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP
Cc1nsc(c1)N.Cl,NA
OCC(C(C(C1SCCN1N=O)O)O)O,TN
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,FP
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,TN
OCCNc1ccc(cc1[N+](=O)[O-])N,TP
OC(=O)O.[K+].[K+],TN
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,TP
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,TP
CN(CCN(c1ccccn1)Cc1ccccc1)C,TN
OC[C@H]1CO1,TP
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],TP
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,TN
OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,TN
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,TP
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,TN
Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,TN
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,TN
CCOC(=O)[C@H](Br)C,FN
c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,TP
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
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,TP
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,TP
CCCCCCCCCCC,TN
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,TP
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,TN
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,FP
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
Oc1ccccc1Cl,TN
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,TN
Nc1cccc(c1)Cl,FP
CSCC(C(=O)O)NC(=O)C(SC)(C)C,TN
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],TP
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,FN
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],TP
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,TN
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
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
ClCCN(C)C,TP
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],TP
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,FP
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,TN
Cc1ccc2c(c1)cc1c(c2)cccc1,TP
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,FP
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,TP
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
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,TP
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,TP
[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,FP
O=C1C=Cc2c3c1cccc3ccc2,TP
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
ONc1ccc2-c3c(Cc2c1)cccc3,FN
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,TN
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,TN
O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,FP
O=C(c1ccc(cc1)Cl)NCOC(=O)C,FP
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,TP
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,TN
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],TN
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,FP
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,TP
[O-][N+](=O)c1cccc2c1oc1c2cccc1,TP
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,TP
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,TP
OC(=O)C(CCS(=O)(=N)C)N,TN
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,TN
[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],FN
CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,TN
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,FP
[O-][N+](=O)c1ccc(c(c1)C)N,TP
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,TN
Nc1ccc(cc1)/C=C/c1cccc(c1)N,TP
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],TN
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,TP
CCOC(=O)c1cccc2c1nccc2,TN
[O-][N+](=O)c1ccc2c(c1)CCN2,TP
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP
O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,TN
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,TN
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,TP
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,TN
O=C(N(C)C)Nc1ccc(cc1)C(C)C,FN
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,TP
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
CCCCCN,TN
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],TP
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,TN
COc1ccc2c(c1)ccc(c2)CCC(=O)C,FP
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],TP
[O-][N+](=O)c1ccccc1C(=O)O,TP
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,TN
O=Cc1ccccc1Cl,TN
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],TN
Nc1ccccc1O,TP
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,TN
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,FP
c1ccc(cc1)Nc1ccc2c(c1)cccc2,FP
OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,FP
OC(=O)/C=C\C(=O)O.[Na+].[Na+],TN
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,TP
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,TN
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,TP
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],TP
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,TP
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,TP
COc1ccc(c(c1)O)C(=O)c1ccccc1O,TP
CC(=CC1C(C1(C)C)C(=O)O)C,TN
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,TP
[O-][N+](=O)c1ccccc1N,FP
O=C(C(C)C)Nc1snc2c1cccc2,TN
CCCCCCCCCCCCCCCCCCO,TN
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN
OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,NA
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,FN
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,TN
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,TP
CCCC(=O)OCc1ccccc1[N+](=O)[O-],TN
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,TP
Nc1c(C)cccc1N,TP
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,TN
c1ccc(cc1)Nc1ccccc1,FP
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,TP
ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,TP
CCc1cccc2c1nccc2,TP
[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,TP
Oc1ccc2c(c1)cccn2,FP
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
Sc1ccc(cc1)[N+](=O)[O-],TP
Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,FP
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN
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
N1CC1,FN
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,TP
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,TP
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,TP
COc1ccc(cc1)CCC1OC1,TP
CN(CC[C@H](c1ccccn1)c1ccccc1)C,TN
[O-][n+]1cccc2c1cccc2,FP
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],TP
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,TN
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,TN
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,TN
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,FP
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
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,TN
COc1c2cc3OCOc3cc2nc2c1cco2,TP
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,TP
[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,TN
NCCNCC,FP
CN1CCNCC1,TN
c1ccc2c(n1)c1[nH]ccc1cc2,FP
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],TP
ONc1ccccc1c1ccccc1,TP
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,TP
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,TP
CC(Nc1nc(N)nc(n1)Cl)C,TN
CCOC(=O)CC(C)C,TN
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,TP
CCCCN1C2C1c1ccccc1-c1c2cccc1,TP
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],TN
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,TN
Nc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
CCCCNCC,TN
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,TN
COc1nsc2c1cc(OC[C@H]1CO1)cc2,TP
Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,TN
Nc1nc2-c3cccnc3CCc2s1,TP
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,TP
CC(=O)Oc1cccc2c1nccc2,FP
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,TP
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,TP
CC(=O)OCCOCCOCCOC(=O)C,TP
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,TP
NC(C(=O)O)CN=N#N,TP
N#Cc1ccc(cc1)C,TN
COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],TP
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,TP
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,TP
Clc1cccc2c1oc1c2cccc1,FP
Nc1ccc2c(n1)[nH]c1c2cccc1,TP
CCCCN(CCO)N=O,TP
OC(=O)c1cccc2c1snn2,FN
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
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,TP
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,TP
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,TN
CN(N=Nc1ccc(cc1)Cl)C,TP
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],TP
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,TN
ONc1cccc(c1C)C,TP
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
BrCCOC(=O)CC(C(=O)OCCBr)O,TP
COc1cc(/N=N/c2ccccc2)ccc1N,TP
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
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,TN
CCc1ccc(cc1)[N+](=O)[O-],FP
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,FN
CCCCN(C[C@@H](CCO)O)N=O,TP
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,TP
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
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,TP
[O-][N+](=O)c1ccc2c(c1)cns2,TP
O=C1C(=O)C2(C(C1CC2)(C)C)C,NA
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
CN.Cl,NA
Cc1c(C)ccc(c1C)C,FP
CNC(=O)c1cccnc1S(=O)(=O)N,TN
O1Cc2c(C1)cccc2,FN
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,FN
CCOC(=O)CC(=O)CCl,TN
c1ccc(nc1)c1cccnc1,TP
Oc1cccc(c1)Cl,TN
Clc1ccc2c(c1)cc1c(c2)cccc1,FN
COc1ccc2c(c1)nc([nH]2)N,FP
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,TP
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,TP
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,FP
OC1C(O)C=Cc2c1cccn2,FP
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,TN
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,TP
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,TN
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,TP
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,NA
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN
Nc1cccc2c1C(=O)c1ccccc1C2=O,TP
OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,FN
COC(=O)c1ccccc1N,TN
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,TN
O=C1C=C(O)c2c(C1=O)cccc2,FP
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,TN
[O-][n+]1cnc2c(c1N)[nH]cn2,TP
CC(CCOC(=O)C)C,TN
Cc1ccc2c(c1)c(C)c1c(c2)cccc1,TP
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,TP
c1ccc2c(c1)c1ccccc1c1c2cccc1,TP
COc1nncc2c1ccnc2,TN
ONc1cccc2c1cccc2,TP
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,TN
CCOS(=O)(=O)c1ccccc1,TP
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,TN
Nc1cccc2c1snc2Cl,TP
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
[O-][n+]1ncc2c(c1)nccc2,TN
OCCCCN(N=O)CC,TP
CCCCOC(=O)/C=C\C(=O)OCCCC,TN
CC1c2ccccc2-c2c1cccc2,TP
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,TP
CC(C(=O)N(c1ccc(cc1)Cl)O)C,FN
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,TN
C[C@H](CO)Cl,TP
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,TP
N#N=NCC(C(C(C(CO)O)O)O)O,TP
Oc1c2ccccc2cc2c1ccc(c2O)O,FN
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,TP
CNc1ccc(cc1)N=Nc1ccccc1,FN
Clc1ccc(c(c1)N)Cl,FP
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,TP
Brc1ccc(cc1)c1ccccc1,TN
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
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,TN
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,TN
Nc1cccc2c1cccc2N,TP
Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,TN
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,TN
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,TN
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP
ONC(=O)c1ccc(c(c1)O)O,TP
Oc1ccc(cc1)c1ccccc1,TP
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,TP
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,TN
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,TP
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,TP
c1ccc2c(c1)cc1c(c2)cccc1,TP
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
Oc1cc2c(c3c1cccc3)ccc1c2cccc1,TP
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,NA
c1cc2ccc3c4c2c(c1)cnc4ccc3,TP
Nc1cc2ccccc2c2c1cccc2,TP
O=Nc1ccc(cc1)c1ccccc1,TP
O=Nc1cccc(c1C)[N+](=O)[O-],FP
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,TP
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,FP
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,TP
O=C(C1(C)OC1)Nc1ccccc1,TP
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,TN
OCC(CBr)(CBr)CO,TP
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
CCCCCCNCCCCCC,TN
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,TP
ClCCCC(=O)N(c1snc2c1cccc2)CC,FP
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,TP
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP
O=Nc1cccc(c1)c1ccccc1,TP
O=NN(Cc1cccc(c1)C(F)(F)F)C,TP
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,FP
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,TP
OCc1ccccc1,TN
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,TP
OC(CN=[N+]=[N-])CN=[N+]=[N-],TP
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
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,TP
CC(C(=O)N)Br,TP
O=Nc1ccccc1c1ccccc1,TP
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
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,TN
O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,TP
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,TP
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
CCC/C=C(\C=O)/CC,TN
CC(=O)Nc1ccnc2c1cccc2,TN
ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,TP
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,TN
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,FP
COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,TN
Brc1ccccc1,TN
ClCc1c2ccccc2c(c2c1cccc2)Cl,TP
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,TN
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,TP
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,FP
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN
Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,TP
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,TN
N#N=NCC(Cn1cnc2c1ncnc2SC)O,TP
CCCC(=O)OCC,TN
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,TN
CCc1ccccc1[N+](=O)[O-],TN
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,NA
CC(=O)Nc1ccc(cc1)Sc1ccccc1,TP
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,TN
Nc1cc(cc(c1O)Cl)[N+](=O)[O-],TP
Clc1ccc2c(c1)cccn2,TP
[N-]=[N+]=C1C=NC(=O)NC1=O,NA
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,FP
N#N=Nc1nc2c([nH]1)cccc2,TP
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,TN
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,TP
Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,FP
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,FN
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,TP
OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,TN
Cc1cccc(c1)N.Cl,FP
NC(=O)c1ccccc1C(F)(F)F,FN
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],TP
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,TP
CC(C(=O)Nc1ccccc1)Br,FN
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,TP
COc1nsc2c1cccc2OCC1CO1,TP
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,TP
c1ccc2c(c1)c1ccccc1cc2,TP
COc1cccc(c1)/C=C/c1ccc(cc1)N,TP
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,TP
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,TP
O[C@H]1C=CC=C[C@@H]1O,TP
Clc1nncc2c1cccc2,TN
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,TN
Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,TP
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,TP
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,FP
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,TN
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,TN
Nc1ccc(cc1)Oc1ccc(cc1)N,TP
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
CCCN(N=O)CCC,TP
CCCn1c(OCCC)nc2c(c1=O)cccc2,TN
OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,TN
Cc1ccnc2c1cccc2,FN
Nc1nc2c(n1C)ccc1c2cccn1,TP
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
OCC1CC(C(O1)n1cnc2c1ncnc2N)O,FN
Nc1cccc2-c3c(Cc12)cccc3,TP
[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,TP
Nc1ccc(c(c1C)N)N=Nc1ccccc1,TP
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,TN
Cn1c(N)nc2c1c1cccnc1cc2,TP
O=NN(C(=O)c1c(NC)ncn1C)C,TP
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,FP
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],TN
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,FP
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,TP
CC/C=C/C=C/C=C/C=C/C=C/OC,TP
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],FP
Clc1ccc(cc1)C(=O)Cl,FP
CCOC(=O)c1ccccc1C(=O)OCC,TN
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,TN
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,TP
Clc1c2ccccc2cc2c1cccc2,TP
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,TN
COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,TP
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,TP
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,FP
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,TP
OCC1CC1,TN
N[C@@H]1CC[C@H](CC1)N,TN
[O-][N+](=O)c1cccc(c1C)C,TP
COc1cccc(c1O)C=O,TN
c1ccc(cc1)/C=N/c1snc2c1cccc2,FP
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,FN
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,TN
NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,NA
[O-]S(=O)(=O)[O-].[Fe+2],TN
COC(=O)C1=C(CC)C(OC1=O)C,TP
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,TN
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
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,TN
CCCCCCCC(=O)Cl,FN
Nc1cnc2c(c1)c1ccccc1cc2,TP
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,FP
Clc1ccc2c(c1)c(N)c1c(n2)cccc1,TP
OC1=CC(=O)C1=O,TN
CCCCCCc1ccc(cc1O)O,TN
c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,TP
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,TN
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,FP
CCCCCNc1snc2c1cccc2,TN
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,TP
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,TN
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,TP
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,TP
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
CN[C@@H]([C@H](c1ccccc1)O)C,TN
[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
CC(CCNc1snc2c1cccc2)C,TN
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,TN
Clc1ccc2c(c1)nc(n2C)N,FN
Clc1cc(Cl)c2c(c1O)nccc2,FP
NC(=O)Nc1cccc2c1nccc2,FP
CCCN(C(=O)SCC)CCC,NA
CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,TN
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,FN
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,TN
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,FN
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
Nc1ccn(c(=O)n1)CC(CN=N#N)O,TP
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,FN
CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,TP
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,TP
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,FP
COc1c(OC)c2occc2c2c1ccc(=O)o2,TN
C1CN2CCN1CC2,TN
Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],TP
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,TP
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN
CCOC(=O)NNc1nncc2c1cccc2,FN
CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,TN
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,TP
Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,TP
ONc1ncnc2c1nc[nH]2,TP
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
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],TP
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,TN
c1cccnc1,FP
C1CC2OC2CCC2C1O2,TN
O=C1CC[C@H](N1C)c1cccnc1,TN
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,FN
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,TP
O=C/C=C/c1ccco1,TN
CCCCCON=O,TP
S1CC1,NA
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,TP
CC1(OC1)c1ccc(cc1)Cl,TP
CCCCOCCOCCSC#N,TN
CCCC[N+](=O)[O-],TN
OCc1c(CO)cnc(c1O)C,TN
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,TP
Cc1ccc(c(c1)O)O,TN
Cc1c(C)cccc1N,TP
CCOP(=O)(N(C)C)C#N,NA
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,TN
CN(C(=O)OCC)N=O,TP
C=CC(=O)OCC(C)C,TN
O=c1nc[nH]c(=O)[nH]1,TN
CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,TN
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,TN
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
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,TP
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,TN
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,TN
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,FP
CNC(=O)Nc1cccc(c1)C(F)(F)F,TN
OC(=O)CCCCC1SCC2C1NC(=O)N2,TN
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,TP
CN/N=N/C,NA
c1ccc(cc1)c1nc2c(o1)cccc2,TN
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,TP
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,TP
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,TP
c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,TP
Cc1ccc(c(c1)N)O,TP
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,TP
O=NN1CCCCCCC1,TP
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,TN
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,FP
CCCCN(CCCC(=O)O)N=O,TP
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,TP
Clc1cc(Cl)cc(c1)Cl,TN
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,TN
O=c1cc(n(n1c1ccccc1)C)C,FP
NCCc1c[nH]c2c1cccc2.Cl,TN
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,TP
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
Nc1ccc2c(c1)cccn2,FP
[O-][N+](=O)c1ccc(o1)c1cscn1,TP
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,TP
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,FP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,TP
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,TN
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],TP
CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,TP
Cc1nccc2c1[nH]c1c2cccc1,TP
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,TP
COc1ccc2c(c1)nc1c(c2OC)cco1,TP
Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,TP
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],TP
O=c1cn[nH]c(=O)[nH]1.NCCO,TP
CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,TP
Cc1ccc(c(c1)N)C,TP
C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,FP
OC(=O)C(CC(=O)c1ccccc1N)N,TN
O=NN1CCOC(C1)O,TP
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,NA
N#CC(c1cccc(c1)Oc1ccccc1)O,TN
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],TP
OCCCCCl,FN
O=CN(c1ccc2c(c1)cccc2)O,TP
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,TP
Cc1cccc2c1cc1ccccc1c2,FP
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,TN
O=C1C(=O)c2c3c1cccc3ccc2,FN
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,TP
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
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,FP
COc1cc(ccc1NC(=O)C)NC(=O)C,FP
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,FN
Cc1ccc(c2c1c1ccccc1[nH]2)C,TP
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,TN
C=Cc1ccc(cc1)C,TN
OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],TP
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,TP
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,TP
CCCCCCCCCC=C,TN
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,TP
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,FP
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,FN
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,FP
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,TN
Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,TP
NNC(=O)c1[nH]c2c(c1N)cccc2,TP
c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,TP
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TP
Oc1ccc2c(c1)cccc2S(=O)(=O)O,TN
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,FP
O=NN1CCC[C@@H](C1)Cl,TP
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,TP
Cc1cc(ccc1N=Nc1ccccc1)N(C)C,TP
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,TP
ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,FP
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,FP
ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,TP
CN(CCN(c1ccccc1)Cc1ccccc1)C,TN
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],TN
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,TP
Clc1ccc2c(c1)nc([nH]2)N,TN
CCCCN=NC(OO)(C)C,TP
[O-][N+](=O)c1ccc2c(c1)snc2Cl,TP
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,TP
c1ccc2c(n1)C1OC1C1C2O1,TN
Cc1cc2ncccc2c2c1n(C)cn2,FP
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,TP
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,TN
COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],TN
Cc1cc(C)nc(n1)Nc1ccccc1,TN
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,TP
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,FN
O1C[C@@H]1c1ccccc1,TP
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,TP
OCC1OC(CC1O)n1cnc2c1nc(O)nc2N,TN
OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,TN
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,TN
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,FP
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,TP
CCCCON(C(=O)c1ccccc1)OC(=O)C,TP
Cc1cncc(n1)C,FN
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,FP
COP(=O)(NC(=O)C)SC,NA
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,TN
N#Cc1ccc(cc1)[N+](=O)[O-],FP
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
COCCOCCO,TN
Cc1ccc2c(c1)ccc(=O)o2,FP
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,TN
NC(=NC(=N)N)NCCc1ccccc1,TN
CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,TP
Nc1sc2c(n1)c(Cl)ccc2,TN
Fc1ccc(c2c1nccc2)F,TP
C1CCC2(CC1)CO2,TN
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,TP
O=NN(Cc1ccccc1)Cc1ccccc1,FP
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,TP
N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,TP
Nc1ccc(c(c1)Cl)Cl,FP
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,TP
Cc1cccc2c1nc1c(c2)ccc2c1cccc2,FP
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],TN
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,TN
OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,TP
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,TP
Nc1cc(N)c(cc1N=Nc1ccccc1)C,TP
CC(=O)OCc1ccccc1[N+](=O)[O-],TN
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,TN
OC(c1c(C)cccc1[N+](=O)[O-])O,TP
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
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,TN
Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,FP
CCOc1ccccc1OCC1CNCCO1,FP
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,TP
Cc1cc2-c3ccccc3Cc2cc1C,FP
CCCC(=O)Nc1snc2c1cc(C)cc2,TN
C=Cc1ccc(cc1)[N+](=O)[O-],TP
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,TP
CC(NC(=O)Nc1ccccc1)C,TN
CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,TP
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,TP
Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,TP
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,TN
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],TP
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],TP
[O-][N+](=O)c1c(C)ccc2c1cccc2,TP
C/C=C/c1ccc(cc1)OC,TN
N#Cc1ccccc1C,TN
OC(=O)COc1ccc(cc1C)Cl,TN
[O-][N+](=O)c1ccccc1Br,TP
CCCCCCCCCCCCOS(=O)(=O)O,TN
CCCCC/C=C\C=C/C=O,FP
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,TP
O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,TN
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,TP
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],TP
CCCCN(CCCC)CCO,TN
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,TP
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,TN
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,TP
CNc1ccc2c(c1C)nc(c(n2)C)C,TP
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,TN
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],TP
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,TN
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,TN
Cc1cc2c(NC(=O)CCl)snc2cc1,TP
O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,TP
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,TP
C([C@@H]1OC1)Cc1ccccc1,TP
OCCN(C(=O)Nc1ccccc1)C,TN
NC(=O)NNC(=O)N,FP
[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP
OC1CC2C(C1(C)CC2)(C)C,TN
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,TN
[O-][n+]1ncc2c(c1)cccn2,TN
CCOC(=O)C=C,TN
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
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,TP
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,TP
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],TP
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,TP
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,TN
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,TP
COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,TP
CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,TP
C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,TN
Clc1ccc(cc1)C[C@@H]1OC1,TP
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,TN
[O-][n+]1c[nH]c2-c(c1N)ncn2,TP
CN(N=Nc1ccc(cc1)C(=O)O)C,TN
OCNC(=O)c1ccc(cc1)Cl,TN
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,TP
Nc1ccc2c(c1)cns2,TP
Nc1cccc2c1c1ccccc1cc2,FP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,TP
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,TP
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,TP
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,TN
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],FP
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,TN
c1ccc2c(c1)oc1c2cccc1,FP
CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],TN
COc1nncc2c1cncc2,TN
Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,TP
N#CCc1ccc(cc1)Cl,TN
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,TP
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,FP
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,TN
CC(CCCCCCCOC(=O)C(=C)C)C,TN
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,TP
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,TP
OC1C=CC=CC1O,TP
CC[C@H]([N+](=O)[O-])CO,TN
O=C1C=CC(=O)c2c1c(O)ccc2,TP
CCCCCCOC(=O)c1ccccc1,TN
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,TN
COc1nsc2c1cc(cc2)[N+](=O)[O-],TP
OC[C@H]([C@H](CO)O)O,TN
Nc1cc2cccc3c2c2c1cccc2cc3,TP
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
Nc1c2cc(C)ccc2nc2c1cc(C)cc2,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,TP
Oc1cccc2c1ccc1c2ccc2c1cccc2,TP
Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],TP
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],TP
COc1cc2nc3cc(N)ccc3nc2cc1N,TP
COc1ccc2c(c1)C1CCCCC1C=C2,FN
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,TN
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,TP
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,TP
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,TP
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,FP
CC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN
ONc1cccc(c1)c1ccccc1,FP
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,TN
C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,FP
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,FN
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,FN
c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,FN
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,TN
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,TN
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,TN
COc1ccc2c(c1)C1CCCCC1C1C2O1,TN
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,TP
NC(=O)[C@H]1CO1,TP
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,TP
CCn1c2ccc(cc2c2c1cccc2)N,TP
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,TP
CC(c1ccccc1)N(C)C,TN
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,TN
BrC[C@H](c1ccccc1)Br,FN
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,TN
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,TN
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,TP
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,TP
OC(=O)C1CC1,TN
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],TP
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,TP
O=C1CCCc2c1ccc1c2ccc2c1cccc2,TP
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,TN
CCCCOCCO,TN
O=C(c1ccccc1O)Oc1ccccc1,TN
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,TP
Fc1ccc(c2c1ccc1c2cccn1)F,TP
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,TP
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,NA
CC(=O)Nc1ccc2c(c1)cccn2,TP
N#CC(/N=N/C(C#N)(C)C)(C)C,NA
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,TN
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,TP
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,TN
c1ccc2c(c1)c(OCC1CO1)ns2,TP
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,TN
CNC(=O)ON,TP
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],TP
CCCCCOC(=O)C=C,TN
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,TP
CCN(c1ccccc1)CC,TN
[O-][N+](=O)c1ccc2c(c1)cccc2,TP
O/N=C/C1N(CCCN(C)C)C=CN1C,TN
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,TP
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,TN
Ic1cc2cccnc2c(c1)C(=O)O,TN
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,TP
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,TP
OCCOCCO,TN
CCNc1nc(Cl)nc(n1)NC(C)(C)C,TN
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,TP
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,FP
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,TP
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,TP
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,TN
Oc1ccc2c(c1N)cccc2.Cl,FP
Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,TP
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,TP
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,TP
OC(=O)CCCCC(=O)O,TN
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,TP
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
Nc1ccc(cc1Cl)C(F)(F)F,TN
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
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
OCc1ccc(o1)C=O,FN
Cc1ccc(cc1)C,TN
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,FN
CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,TN
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,TN
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,TN
CCCCCCCCC(=O)OCC=C,TN
Clc1cc(O)c(c(c1)Cl)Cl,TN
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,TP
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,TP
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
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,TP
ONC(=O)c1ccc2c(c1)cccc2,TP
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],TP
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,TP
Sc1[nH]cnc2-c1ncn2,TP
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,TP
CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,TN
O=NN1CCCCCCCCCCCC1,TP
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,TN
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,TN
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],TP
Cc1cccc(c1N)C,FP
OC(=O)[C@H](CC[S@](=O)(=N)C)N,TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,TP
OCCCCN(N=O)C,TP
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,TN
COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,TN
Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,TP
ClCc1ccc(cc1)OC(=O)C,FN
CNC(=O)ON(C(=O)NC)C(=O)NC,FP
Fc1cnc2c(c1)ccc1c2cccc1,FP
CC(C[C@@H]1NC(=O)CNC1=O)C,TN
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],TN
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,TP
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
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],TP
Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,TP
O=CC1=CC[C@H](CC1)C(=C)C,TN
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],TN
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,TP
OC(=O)C[C@@H](C(=O)O)C,TN
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,TP
OC1C=Cc2c(C1O)nccc2,TN
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],FP
[O-][N+](=O)c1cccc2c1csn2,TP
ClCCN(C(=O)NCC(=O)N)N=O,TP
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,TN
CNc1nc(C)c(c(n1)O)C,TN
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,TP
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,TN
ONc1ncnc2c1ncn2Cc1ccccc1,TP
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
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,TP
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,TP
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,TN
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],TP
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,TP
N#N=NCCC(C(=O)O)N,FN
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
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,TN
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,TP
Fc1ccc2c(c1)nccc2,TP
O=Cc1cccc(c1)[N+](=O)[O-],TP
CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,TN
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],TP
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,TP
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,TN
CCCCCCCCCCCCCCCCCCN,TN
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],TN
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,TP
ONc1ccc(cc1)/N=N/c1ccccc1,TP
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],TP
Nc1ccc2c(n1)cccc2,TP
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,FN
Nc1ccc(c(c1)Cl)C.Cl,FP
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,TP
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,TN
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,TP
Nc1ccc2c(c1)oc(=O)cc2C,TN
Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,TP
NC1CCCCC1,TN
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,FN
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,TN
O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,TP
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,TP
O=C(Nc1ccccc1)Nc1ccccc1,TN
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,TN
CCNc1nc(NC(C)C)nc(n1)Cl,TN
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,TP
CCc1ccnc2c1cccc2,FP
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,TP
O=c1[nH]c(=O)[nH]c(=O)[nH]1,TN
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,TP
CC(=O)Nc1cccc2c1-c1ccccc1C2,FN
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
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,TP
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,FP
OC(=O)c1ccccc1.[Na+],TN
CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,TN
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,TP
N#Cc1ccccc1[N+](=O)[O-],FP
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,FP
[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,TP
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],TP
CCCCCCCCCCCC(=O)C,TN
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,TP
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,TP
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,TN
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
NCCNCCN,FP
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,FP
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,TN
Clc1cc(Cl)c(c(c1)Cl)N,FP
CCCC(=C)C=O,TP
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,TP
Brc1ccc2c(c1)C=CC1C2CCCC1,TN
N/N=c/1\sc2c(n1C)cccc2,FN
CCCC[C@H]1CO1,TN
c1cc(OC[C@H]2CO2)c2c(c1)cns2,TP
Oc1ccc(c(c1Cl)Cl)Cl,TN
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,FN
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,FN
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],TP
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,TP
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],TP
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,FP
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,TN
OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O,TN
Nc1ccc(cc1)c1ccccc1,TP
N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,TP
[O-][N+](=O)c1ccc2c3c1cccc3C=C2,TP
Nc1cc2ccccc2cc1N,TP
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,TN
OCc1cccc(c1)Oc1ccccc1,TN
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,TP
O=NN(C(=O)Oc1ccccc1OC(C)C)C,TP
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,TN
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,TN
OC(=O)/C=C/C(=O)O,TN
[O-][N+](=O)c1c(C)cccc1C,FP
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,TP
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,TN
CCCCOC(=O)C(=C)C,TN
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],TP
Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,TP
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,TN
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,TP
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,TP
Nc1nc2c(n1C)ccc1c2nccc1,TP
Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,TP
CC(COS(=O)(=O)c1ccc(cc1)C)C,FP
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
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,TN
ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,TP
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
O=c1nc[nH]c2c1cccc2,FP
OC(=O)c1cccc(c1Cl)Cl,TN
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,TP
CSC(/C=N\O)(C)C,TN
ClCC(=O)N(c1snc2c1cccc2)C,TN
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,TN
NCC(=O)Nc1ccccc1.Cl,FN
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,TP
CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,TP
[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,TN
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,TN
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,TP
CC(=O)N(c1ccc(cc1)c1ccccc1)O,TP
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,TP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,TP
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],TP
CNC(=O)Nc1ccc(cc1)C(C)C,TN
CCN/N=N/CC,NA
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],TP
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,TN
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,TN
COc1c2cccc(c2nc2c1cco2)O,TP
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],TP
Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,NA
CSCCC(C(=O)O)N,TN
CC(=O)N(c1ccc2c(c1)cccc2)O,TP
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,TP
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,TP
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,TP
ClCC(=O)Nc1snc2c1cc(Cl)cc2,TP
N#Cc1ccc(cc1)C1(C)OC1,TP
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,TP
CC(=O)N(c1ccccc1C)O,FN
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,TN
[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,TP
CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,TP
c1ccc(cc1)c1ccccc1OCC1CO1,TP
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,TP
Nc1ccc2c(c1)nc(c(n2)C)C,TP
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,TP
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,TP
CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,TN
OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,TN
O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,TN
c1cc(OCC2CO2)c2c(c1)cns2,TP
O=NN(Cc1ccc(cc1)C(=O)O)C,FP
Oc1ccccc1O,FP
NNc1ccc(cc1)[N+](=O)[O-],TP
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,TN
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
COC(=O)CCCCC(=O)OC,TN
OC(=O)c1cc(ccc1N)S(=O)(=O)O,TN
CCON(C(=O)c1ccccc1)OC(=O)C,TP
O=NN1CCSC1C(C(C(C(O)C)O)O)O,TN
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,TP
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,TN
Cc1cc(C)c(c(c1)C)C,TN
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,TP
NC(=O)O[C@H]1CO1,TP
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,TN
ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,FP
Nc1ccc(cc1)Cc1ccc(cc1)N,TP
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,FP
Clc1ccc(cc1)C(Cl)(Cl)Cl,FN
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,TP
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP
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
CC(=O)ON(c1ccccc1C)C(=O)C,FP
[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],FP
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],TP
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,TP
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],TP
CCSC(=O)N1CCCCCC1,TN
[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,TP
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,TP
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,TP
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],TP
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,TP
Nc1ccccc1C(F)(F)F,FP
c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,TP
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,TN
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
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,FN
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,TP
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,TP
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,TN
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],TP
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,NA
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,TP
OC(=O)Cc1cccc(c1)[N+](=O)[O-],TN
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],TP
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,TN
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,NA
COc1nsc2c1ccc(c2)OCC1CO1,TP
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,FN
CC1(C)C2CC3C(C1C2)(C)O3,TN
ClCc1ccccc1,FN
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],TP
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,FP
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,TN
CCCCN(C[C@@H](CC)O)N=O,TP
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,TP
CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,TN
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,TP
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,TP
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,FP
CNC1Cc2cccc3c2c(C1)ccc3,TP
Nc1cccc2c1-c1ccccc1C2,TP
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
CC(C(C)(C)C)OP(=O)(Cl)C,TN
CCOC(=O)C(C(=O)C)Cl,TN
CC(=O)Nc1cccc(c1)N,TP
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,TN
OC(=O)Cc1c[nH]c2c1cccc2,TN
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],TP
COc1cc(CCC(=O)C)ccc1O,TN
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,TN
CC(COC(=O)C(=C)C#N)C,TN
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,TP
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],FN
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,TP
OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,TN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,TN
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,TP
Nc1c2ccccc2nc2c1cccc2,TP
O=c1[nH][nH]c(=O)c2c1cccc2,TN
Nc1ccccc1c1ccccc1,TP
Nc1ccc2c(c1)cc1c(n2)cccc1,TP
Nc1cccc2c1ccc1c2cccc1,TP
OCCN(C(=O)OCC)N=O,TP
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,TP
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,TN
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,TN
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,TP
O=NN1CCCN(CC1)N=O,TP
C[C@@]1(CO1)[C@H]1CO1,TP
[O-][N+](=O)c1ccccc1C,FP
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,TP
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
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],TP
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,TP
Cc1cc(C)c2c(c1)c1ccccc1cc2,TP
Cc1ccc(cc1)[N+]#N,TP
OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,TN
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP
NC(=O)Nc1ccc(cc1)C,TN
C/C=C/C=C/C(=O)O.[K+],TN
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
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,TN
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,TP
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,TN
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],FN
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,TN
CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,TP
Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,TP
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],TP
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],FP
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,TN
O=Nc1ccc2c(c1)cccc2,TP
Clc1ccc(cc1N)C(F)(F)F,TN
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,TN
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
Oc1ccc2c(n1)cccc2,FP
Cc1cc(N)c(cc1Cl)S(=O)(=O)O,TN
Clc1nncc2c1cncc2,TN
NCCNCCNCCN,TP
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,TP
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,TP
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],TP
O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,TN
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,TN
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,FN
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],TP
CC(=O)/C=C/C1=C(C)CCCC1(C)C,FP
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,TP
CCCCCCCCCCOC(=O)C(=C)C,TN
CCOc1ccccc1C(=O)N,TN
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,TP
ClC(c1ccccc1)C(=O)NCc1ccccc1,TP
c1cnc2c(c1)C1OC1C=C2,TN
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,TP
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,TN
ClCc1cccc(c1)CCl,TN
CCCCN(CCCCO)N=O,TP
CCNc1nc(NCC)nc(n1)Cl,TN
C=CCCCC[C@@H]1OC1,TP
CC(=O)/C=C\c1ccc2c(c1)OCO2,FP
OCc1cc2ccccc2c2c1c1ccccc1cc2,FN
Cl/C=C(\C(Cl)Cl)/Cl,TP
OCC[C@H](CCC=C(C)C)C,TN
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,TN
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,TN
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,TN
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],TP
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,FP
COC(=O)C1=C(CC)[C@@H](OC1=O)C,TP
Fc1cc2cccnc2c2c1cccn2,FN
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,TP
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
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,FP
OS(=O)(=O)O.COc1ccc(cc1N)N,TP
CCOC(=O)C1C(C1(C)C)C=C(C)C,TN
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,TP
CCCCCCCC/C=C/CCCCCCCC(=O)O,TN
NC(=N)c1c(F)c(F)ccc1C(F)(F)F,TN
CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,TP
BrCc1c2ccccc2cc2c1cccc2,TP
Nc1n[nH]cn1,FP
CCOc1cccc(c1)[N+](=O)[O-],FP
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,TN
NC(C(=O)O)COC(=O)/C=N#N,FN
C/C=C/c1cccc(c1OC)OC,FN
[O-][N+](=O)c1ccc(cc1)c1ccccc1,TP
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,TN
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,TN
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP
Nc1ccc(c(c1)C)N,TP
OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,TP
[O-][N+](=O)c1ccc(cc1)COc1ccccc1,TN
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN
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
O(Cc1ccccc1)C[C@H]1OC1,TP
CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],TP
Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],TP
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,FP
O=C/C=C/c1ccccc1[N+](=O)[O-],FN
CCCC(=O)OCCC(C)C,TN
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,TP
Cc1c2ccccc2cc2c1cccc2,TP
OC(=O)c1cccc(c1)C(=O)O,TN
COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,FN
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,TP
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,TP
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,FN
O=c1c2cccc3c2c2c(c1=O)cccc2cc3,FP
Brc1ccc2c(c1)c(N)c1c(n2)cccc1,TP
O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,TP
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,TP
COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,TN
Cc1ccc(cc1)OC[C@@H]1OC1,TP
Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,TP
Nc1cnc2c(c1)nc1n2cccc1,TP
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,FP
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,TN
c1ccc2c(c1)cc1c3c2C=Cc3ccc1,TP
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,TP
OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,TP
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,TP
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,TN
Cc1ccc(cc1)/C=C/c1ccc(cc1)N,TP
CC(NCC(c1ccc(c(c1)O)O)O)C,TN
OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,TN
Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],TN
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,TP
CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,FP
CCCC[C@@H](C(=O)O)CC,TN
O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,TP
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
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,FP
CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,TN
[O-][N+](=O)c1n(C)cnc1c1ccccc1,TP
CCn1c(N)nc2c1ccc1c2ncc(n1)C,TP
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,TP
CCOC(=O)CNC(=O)[C@H](Br)C,TP
CCc1ccccc1N,FP
C1CC[C@@]2(CO1)CO2,FN
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,TP
CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,TN
NC(C(=O)O)CSC(C(F)F)(F)F,TN
C/C=C\c1cc(OC)c(cc1OC)OC,FN
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,TN
CC(Nc1ccc(cc1)Nc1ccccc1)C,TN
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,TP
Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],FP
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,TP
OC(=O)c1ccc(cc1)C,TN
COc1ccc(cc1)CC=C,TN
CC(=C)C(=O)OC[C@H]1CO1,FN
[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],TP
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
CCCCCC,TN
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,TP
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],TP
Nc1ccc(c(c1)N)Cl,TP
O[C@@H](COc1cccc2c1cccc2)CNC(C)C,TN
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
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,FP
COCCOC,FN
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,TP
C1CCC[C@H]2[C@@H](CC1)O2,TN
C[C@H](CN(C[C@H](O)C)N=O)O,TP
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,TP
CC(c1ccc(c(c1)O)C)C,TN
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,TN
Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,TP
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,TP
Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,FP
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],TP
Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,TP
O=C/C=C/c1ccccc1Cl,FN
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,FP
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,TN
CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,TP
CCN(CCCC(=O)O)N=O,TP
ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,TN
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,FP
OC(=O)c1cc(O)c2c(n1)cccc2,FP
O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,FP
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,TP
[O-][N+](=O)NC(=N)N(N=O)CCCCC,TP
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,TN
c1ccc2c(c1)c(ccc2)CC1CO1,TP
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,TP
Clc1cc(Cl)c(cc1O)Cl,TN
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,TN
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,TP
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,TP
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,TN
O=Cc1cccc(c1)c1ccccc1,TN
c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,TP
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,TP
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,TN
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,TP
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,TN
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,TP
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
CCOC(=O)[C@@H](C(=O)C)Cl,TN
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],TN
Oc1cccc2c1nccc2,FN
CCN(c1ccc(c(c1)O)N=O)CC.Cl,TN
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,TP
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],TP
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,TP
OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,FN
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,TP
OCC12OOC2(CO)Oc2c1cccc2,FP
OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,FP
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],TP
[O-][N+](=O)c1c(N)cccc1O,FP
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,FP
CCc1ccc(nc1)C(F)(F)F,TN
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,TN
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,FN
C[n+]1c2ccccc2cc2c1cccc2,TP
O=C1C=C(N)c2c(C1=O)cccc2,TP
Nc1cc2ccc3c4c2c(c1)ccc4ccc3,TP
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
OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO,FN
Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],TN
O=NN(Cc1cccc(c1)C)C,TP
OCC(C(C(=O)NCCC(=O)O)O)(C)C,TN
ClCCC(=O)N(c1snc2c1cccc2)CC,FN
Nc1ccc(cc1C)NOS(=O)(=O)O,TP
c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,TP
c1cc(cc(c1)c1ccccc1)c1ccccc1,FP
COc1ccc(c(c1)OC)N,TP
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,TP
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
Cc1ccc2c(c1)cccc2,FP
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,TP
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,TN
Cc1ccc2c(c1)nc([nH]2)N,TP
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,TP
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
FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,TP
COc1cc(N)cc(c1N)OC,FP
N#C/C=C\C#N,TN
[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,TP
[O-][N+](=O)c1ccccc1C(=O)N,TP
CC1=CC(C)(C)Nc2c1cccc2,TN
SCC(C(=O)O)NC(=O)C(SC)(C)C,TN
O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,TP
CCC/C=C(/C=O)\CC,TN
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,TP
Cn1cnc2c1c(=O)[nH]c(=O)n2C,TN
O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,TN
Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,TP
[O-][N+](=O)c1cc2c(N)snc2cc1,TP
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,FN
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,TP
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,TN
CCCCC(=C)C=O,FN
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,TP
CCc1cccc(c1N)C,TP
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
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],FN
CCCCN,TN
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,TN
ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,TP
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,FP
Nc1cccc(c1C)N.Cl.Cl,TP
O=Cc1ccc(cc1)Cl,TN
NNc1nncc2c1cncc2,TP
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,TP
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,TN
BrCC(c1ccccc1)Br,FN
CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,TN
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,TN
NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,TP
Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,TN
CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,TN
Oc1ccc(cc1)C(=O)O,TN
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],FP
[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],TP
Cc1cc(ccc1N)N=Nc1ccccc1C,TP
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,TN
COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,FN
Nc1cnc2c(c1C)nc1n2cccc1C,TP
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
Brc1cc2cccnc2c(c1)C(=O)O,TN
ONc1cc(C)ccc1C,TP
CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,TN
ClCc1ccc(cc1)CCl,TN
[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,TN
CN(CCC=C1c2ccccc2CCc2c1cccc2)C,TN
Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],TP
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,TP
CCNC(=O)CCC(C(=O)O)N,TN
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],TP
Cc1cc(ccc1N)c1ccccc1C,TP
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
CC(=O)OCc1ccccc1,FP
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],TP
OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,FP
Clc1cc(N)c(c(n1)C(=O)O)Cl,TN
OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,TN
CCCCCCCCOC(=O)C(=C)C,TN
OCCNC(=O)N(CCCl)N=O,TP
c1ccc(cc1)c1ccc(cc1)OCC1OC1,TP
c1ccc(nc1)c1cccc(n1)c1ccccn1,TP
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],TP
CCO[P@@](=O)(N(C)C)C#N,NA
COc1ccc(cc1)O,TN
ClCc1c2ccccc2c(c2c1cccc2)CCl,TP
Clc1ccc(c(c1)Cl)C(=O)O,TN
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,TP
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,TP
CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,TP
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,TP
COc1ccc2c(c1)[nH]c1c2CCN=C1C,TN
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],TP
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,TN
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,TN
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,FP
Nc1ccc(cc1F)c1ccc(c(c1)F)N,TP
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],TP
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,TP
O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,TP
CSC(/C=N/O)(C)C,TN
CCCOc1ccc(cc1N)N,TP
c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,TP
OCCNC(=O)C(O)C,TP
c1ccc(cc1)N=Nc1ccccc1,TP
CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,TN
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
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,TP
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
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,TN
O=NN1CCC[C@@H](C1)C,TP
Cc1ccc(cc1)CC1OC1,TP
COc1cc2c(cc1OC)nc1c(c2O)cccc1,TP
Oc1cc2nnsc2c(c1)C(=O)O,TN
COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,TP
CC(=O)Nc1cccc2c1ncc(c2)F,TP
OCC1OC(CC1O)n1ccc(=O)[nH]c1=O,TN
[O-][N+](=O)c1ccc2c(c1)cccn2,TP
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,TP
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,FN
Cc1ccc(cc1)O,TN
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,TN
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
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
Oc1cccc(c1)O,TN
Clc1cc(Cl)c(c(c1)Cl)Cl,TN
CCCCN(CCC(=O)O)N=O,TP
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,TN
CCCN(CCCC(=O)O)N=O,TP
CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,TP
CCCCOP(=O)(OCCCC)OCCCC,TN
BrC(C1=C(Br)C(=O)OC1O)Br,TP
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,TN
CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,TN
C1CCCN1,TN
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,TP
ClC/C(=C(\C(=O)O)/Cl)/C=O,FN
CCCCCCCCCCCC=C,TN
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,TN
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,TP
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,TN
Nc1cc2nc3ccccc3nc2cc1O,TP
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
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,TP
CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,FP
[O-][N+](=O)c1c2ccccc2cc2c1cccc2,TP
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,TP
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,TP
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,TN
NC(=O)c1c(Cl)ccc(c1Cl)O,TN
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,FP
C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,NA
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,TP
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],TP
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,TN
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,TN
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,TN
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,TN
N1[C@H]([C@H]1c1ccccc1)c1ccccc1,TP
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,TP
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],TP
CNC(=O)Oc1cc2ccccc2c2c1cccc2,TP
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,TN
OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,TP
Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,TP
Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,TP
Nc1nc(nc(n1)Cl)NC(C)(C)C,TN
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
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,TN
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,TN
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,TN
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],TP
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,TP
Br[C@@H](C=O)CBr,NA
CNC[C@@H](c1cccc(c1)O)O.Cl,TN
CCCCC=O,TN
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,TP
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,TN
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],FN
CCOS(=O)(=O)c1ccc(cc1)C,TP
CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,TN
ClC/C=C\Cl,TP
Cc1ccc(c(c1)[N+](=O)[O-])C,TP
CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,TP
OCCNCCO,TN
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,TP
CCOc1ccc(cc1)N,TP
Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,TN
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
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,NA
CCCCOC(=O)CCC,TN
COc1cc(O)nc(n1)NC(=O)N,TN
CCCCN(CCC)N=O,TP
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,TN
CCCCCN(N=O)CCCCC,TP
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,TP
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,FP
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,TP
[O-][N+](=O)c1cccc(c1N)O,FP
C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,TN
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,TN
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,TN
Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,TP
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,TN
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,TP
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,TN
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,TP
N#N=NCC(C(C(C(C=O)O)O)O)O,TP
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,FP
OCc1c2ccccc2c(c2c1cccc2)C,TP
CCCCCl,TN
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,TN
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,TN
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,TN
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,TN
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
CC(CC(O)C)C,TN
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,TP
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,TN
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,TN
C[C@@H]1CN(N=O)[C@H](CN1N=O)C,TP
O=C1C=C/C(=N/C(=O)C)/C=C1,TN
C[C@]1(OC1)c1ccc(cc1)c1ccccc1,TP
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,TP
OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,TP
Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,TP
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,FP
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,TP
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,TN
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
Fc1ccc2-c3c(C(c2c1)C)cccc3,TP
COc1ccc(cc1)CC1OC1,TP
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,TN
Brc1ccc2c(c1)C1OC1C1C2CCCC1,TN
Brc1ccc2c(c1)[nH]c(c2)C(=N)N,TN
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
O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,TP
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,TN
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,TP
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,TP
OOC(c1ccccc1)(C)C,FN
CCSCC[C@@H](C(=O)O)N,TN
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,TN
c1ccc2c(-c3ccccc3C3C2N3)c1,TP
CCCCC/C(=C/c1ccccc1)/C=O,TN
Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],TP
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,TN
c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,TP
CCCCCCCCCCO,TN
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,TN
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,FN
OCCc1ccccc1[N+](=O)[O-],TP
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,TP
ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,TP
CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,TP
COc1ccc(cc1)[Se]c1ccc(cc1)OC,TP
COc1cccc2c1nc1occc1c2OC,TP
O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,TP
Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,TP
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,TP
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,TP
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,TP
CN(/N=N/c1ccc(cc1)Cl)C,TP
CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,TP
O=C([C@]1(C)OC1)Nc1ccccc1,TP
ONc1ccc2c(c1)cccc2,TP
CC(=O)Nc1cnc2c(c1)cccc2,FP
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,TP
O[C@@H](c1ccccc1)[C@H](N)C,TN
ONc1ccc2c(n1)n1cccc(c1n2)C,TP
CNc1ccc2c(c1C)nc(cn2)C,TP
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,TP
OC(=O)c1ccc(cc1N)S(=O)(=O)C,TN
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,FN
CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,TN
Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,TP
CCCCCCCCCCCCCl,TN
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,TN
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,TN
CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,TP
CCCCOC(=O)c1ccc(cc1)O,TN
C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,FP
CCN(C(=O)N(C)C)N=O,TP
[O-][N+](=O)NC(=N)N(N=O)CCC,TP
O=Nc1ccccc1C,TP
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],TP
O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,NA
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,TP
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,TP
NCCC(N)C,TN
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,TN
O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,FP
C=CC(=O)OCCOCCOC(=O)C=C,TN
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,FN
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,TP
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,FP
CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,TN
c1ccc2c(c1)nc1c(c2)cccc1,TP
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,TP
CC(C(CBr)Br)Cl,TP
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,TN
Cc1cnc2c(n1)c1ncn(c1cc2)C,FP
CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,TN
Cc1cccc(c1)C(=O)Cl,TP
[O-]C(=O)Cc1cccc2c1cccc2.[Na+],FP
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,TN
CCCNc1snc2c1cccc2,TN
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,FN
CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,TP
Nc1ccc(cc1)N,TP
Oc1cccc(c1C)O,TN
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
CO[C@@H]1OC1(C)C,TP
BrCc1ccc(cc1)[N+](=O)[O-],FN
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
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,TP
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,TP
[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],TP
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,TN
[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,TP
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,TN
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,TP
[O-][N+](=Nc1ccccc1)c1ccccc1,FN
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,TP
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,FP
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,TP
OCc1cc2ccc3c4c2c(c1)ccc4ccc3,FN
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
COc1ccc(cc1)C[C@@H]1OC1,TP
ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,TN
C=CC(=O)OCCOC(=O)C=C,TN
ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,TP
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,TP
Clc1ccc(c(c1)C(=O)O)Cl,TN
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,TP
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],TN
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,TP
c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,TP
CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,TN
Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,TP
c1cnc2c(c1)c1c(cc2)CCC2C1O2,FN
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
COc1cc(C=O)ccc1O,TN
O=Cc1ccccc1O,TN
N#Cc1cc(c2ccncc2)c([nH]c1=O)C,TN
OCCN(CCO)C,TN
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,FN
COc1ccc2c(c1)[nH]c1c2ccnc1C,TP
ClC/C=C/CCl,TP
CCN=[N+](CC)[O-],TN
COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,FP
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],TP
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,NA
CCc1cc(cc(c1N)CC)c1ccccc1,FP
O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,FP
O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,TP
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],TP
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,TN
[O-][N+](=O)OCCN([N+](=O)[O-])C,TP
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
[O-][n+]1cccc2c1c(O)ccc2,FP
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,TP
CCCCN(CC(=O)C)N=O,TP
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,TN
Cc1cc2CCCc2c2c1c1ccccc1cc2,FP
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],FP
NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],TP
CN(/N=N/c1ccc(cc1)Br)C,TP
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],TP
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,FP
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
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,FP
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,TP
COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,TP
Cc1ccccc1c1nc2c(o1)cccc2,TN
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],TP
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,TN
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,TP
OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,TN
CN1COCN(C1=N)Cc1cnc(s1)Cl,TN
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,TN
OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,TP
Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,TP
CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,FN
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,TP
Oc1cc2ccccc2c(c1)O,TP
Fc1ccccc1c1ccccc1,FP
COc1ccn(c(=O)n1)CC(CN=N#N)O,TP
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],TP
N#Cc1cccc(c1)C,TN
CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,TP
N#C/C(=C\c1ccco1)/C(=O)OC,TN
O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],TP
Nc1ccccc1N,FN
CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,TN
OC(=O)C(Cc1ccc(cc1)O)N,FP
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,TN
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,TP
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,TN
Nc1ccc(cc1)N=Nc1ccc(cc1)N,TP
O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,TP
COc1ccc(cc1)C(=O)/C=C/c1ccccc1,TN
CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,TN
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,TN
CC(=O)OCc1ccc2c(c1)OCO2,FP
c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,TP
ONc1cccc(c1)C,TP
Oc1ccc(c(c1)Cl)Cl,TN
O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],TP
C/C(=N/O)/CC,NA
Nc1cccc2c1nc1cccc(c1n2)N,TP
Fc1cccc2c1nccc2,TP
OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,TP
n1ccc(cc1)c1ccccn1,TP
CC1=CC(=O)C(=CC1=O)C,TN
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],TN
CCN(c1ccc(cc1)[N+](=O)[O-])CC,TP
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,TN
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,TP
Oc1cccc2c1OC(C2)(C)C,TN
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,FP
ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,FP
O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],FP
CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,TP
OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,TN
Nc1ccc(cc1)S(=O)(=O)N,FP
CN(c1ccc(cc1)/C=C/c1ccccc1)C,FN
Clc1ccc(cc1)Br,TN
CC1=CC2CCCCC2c2c1cccc2,TP
NC(C(=O)O)Cc1ccccc1,TN
CC1CS1,NA
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,TP
CC(=O)Nc1ccc2c(c1)nccc2,TP
CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,TP
Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],TP
ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],TP
Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,TN
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,TN
CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,TN
O=Nc1ccc(cc1)N(C)C,TP
OC(=O)COc1ccc(cc1Cl)Cl,TN
C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,FP
C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,TN
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,TP
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,TP
Brc1cccc(c1)[N+](=O)[O-],TP
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,TN
Oc1ccc(c(c1)O)C(=O)O,TN
Nc1ccc2c3c1-c1ccccc1-c3ccc2,TP
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,TP
O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,FN
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,TN