NC1=C2C(C3=CC=CC=C3)=NN(C3=CC=CC=C3)C2=NC=N1	0
C[NH+](C)CCCN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(N)N=C21	1
O=C1NC2=CC=CC=C2/C1=C1/NC2=CC=CC=C2/C1=N\O	0
CC1=C(C)C2=CC=C3NC(NC4=C(Cl)C=CC=C4Cl)=NC3=C2C(=O)N1	0
O=C(NC1=NN=C(SCC2=CC(F)=CC=C2)S1)C1=CC=C(Cl)C=C1	0
COC1=CC2=C(C=C1OC)C1=C(C2)C(NC2=CC=CC(F)=C2)=NN1	0
NC1=C2C(C3=CC=CC(O)=C3)=CN(C3CCC3)C2=NC=[NH+]1	1
CC1=CC(NC2=C3C=CC=CC3=NC(C3=CC=CC=C3)=N2)=NN1	0
NC1=C2C(C3=CC=CC(O)=C3)=CN(C3CCC3)C2=NC=N1	0
FC1=CC=C(C(Cl)CN2N=CC3=C(NC4=CC=CC(F)=C4)N=CN=C32)C=C1	0
CN1CCN(C2=CC=C(C3=C4N=CC(C5=CC=CC(O)=C5)=C(N)N4N=C3)C=C2)CC1	0
COC1=CC(OC2=C(C=NC3=CC(OC)=C(OC)C=C23)C#N)=CC(OC)=C1OC	0
CS(=O)(=O)C1=CC=CC(NC2=NC=CC(NC3=C(Cl)C=CC4=C3OCO4)=N2)=C1	0
CC1=CC=CC(C)=C1NC1=NC=C(C2=CC=NC=C2)N2C=NC=C12	0
CC1=CC=CC(C)=C1C1=CC(C)=C2N=C(NC3=CC=NC=C3)N=NC2=C1	0
CC1=CC=CC(C)=C1C1=CC(C)=C2N=C(NC3=CC=[NH+]C=C3)N=NC2=C1	1
OC1=C2OC(=O)C3=C4C(OC(=O)C(C=C1[O-])=C24)=C(O)C([O-])=C3	-2
O=C([O-])C(C1=CC=CC=C1)S(=O)(=O)[O-]	-2
N#CC1=CC=C(CN2C3=C(C=C(O)C(O)=C3)C3=C2C(O)=C(O)C=C3)C=C1	0
OC(C1=CC2=C(OCO2)C=C1N(=O)=O)P([O-])([O-])=O	-2
COC1=CC=C(C2=CC=C3C(=C2)NC(=O)/C3=C\C2=C(CCC(=O)[O-])C3=C(CCCC3)N2)C=C1	-1
CCOC1=C2C(/C=C3\C(=O)NN=C3C3=C(C)N=NS3)=CN(C)C2=CC=C1	0
NC1=C2C(C3=CC=C(Cl)C=C3)=NNC2=NC=N1	0
NC1=NC=NC2=NNC(C3=CC=C(Cl)C=C3)=C21	0
NC1=C2C(C3=CC=C(Cl)C=C3)=N[N-]C2=NC=[NH+]1	0
O=C1NC(=O)C2=C1C1=C(NC=N1)C1=C2C2=C(C=CC=C2)N1	0
O=C1[N-]C(=O)C2=C1C1=C(NC=N1)C1=C2C2=C(C=CC=C2)N1	-1
CN1CCN(C2=CC=C(NC3=NC=C4C=CN(C5CCCCC5)C4=N3)C=C2)CC1	0
CC1=CC=C(N2CN(C(C)(C)C)C3=NNC=C3C2=N)C=C1	0
CC(C)(C)N1N=C(C2=C3C=CC=CC3=CC=C2)C2=C(N)N=CN=C21	0
CCN(CC)C1=C2C=NN(CC(Cl)C3=CC=CC=C3)C2=NC(SC)=N1	0
NC1=C2C(C3=CC=CC=C3)=CN(C3CC3)C2=NC=[NH+]1	1
NC1=CC=C2C(=O)/C(=C\C3=CC(Br)=C([O-])C(Br)=C3)C(=O)C2=C1	-1
OC1=CC=C2C(=C1O)N=CN2C1=CC=CC=C1	0
O=C1[N-]N(C(=O)\C1=C/C1=CC=CC=C1OCC1=CC=CC=C1)C1=CC=CC=C1	-1
O=C1NN(C(=O)\C1=C/C1=CC=CC=C1OCC1=CC=CC=C1)C1=CC=CC=C1	0
COC1=CC2=C(C=C1OC)NC1=C(C2)C(=O)NC=N1	0
CC1=C(NC2=NC3=CC=C(N4CC[NH2+][C@@H](C)C4)N=C3N3C=NCC23)C(Cl)=CC=C1	1
OC1=CC=CC(C2=NNC3=NC=NC(NC4=CC=CC(Cl)=C4)=C23)=C1	0
C[NH+]1CCN(C2=CC=C(NC3=NC=C4C=CN(C5CCCCC5)C4=N3)C=C2)CC1	1
OC1=CC=C2C3=CC(O)=C(O)C=C3NC(=O)C2=C1O	0
CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1C(=O)NC1=CN=CN=C1	0
CC1=C2C=CNC2=CC=C1NC1=C(/C=C/CCN2CCC[C@@H]([NH3+])C2)C=NC=C1C#N	1
C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1	0
ClC1=CC=C2C(=C1)N=CC=C2NC1=CC=C(C2=NC3=CC=CC=C3S2)C=C1	0
CC1=C(C2=CC=C3N=C(N)N=CC3=C2)C(=O)N(CCC2CCCC2)C=C1	0
OC1=CC=CC(C2=C3C(=NN2)N=CN=C3NC2=CC=CC(Cl)=C2)=C1	0
CC1=CC(NC2=NC(C=CC3=CC=CC=C3)=NC(N3CCN(C)CC3)=C2)=NN1	0
CN(C)S(=O)(=O)C1=CC=C2NC(=O)/C(=C\C3=CC4CCCCC4[NH2+]3)C2=C1	1
C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)CC2=C(Cl)C([O-])=CC(O)=C2C(=O)O1	-1
COC1=CC=C(Cl)C(NC2=C3C(OC4CCOCC4)=CC=CC3=NC=N2)=C1	0
NC1=C2C(C3=CC=CC=C3)=CN(C3CC3)C2=NC=N1	0
[O-]C1=C2N=CN(C3=CC=CC=C3)C2=CC=C1O	-1
CC1=CC=CC(Cl)=C1NC(=O)C1=CN=C(NC(=O)C2CC2)S1	0
CC1=CC(NC2=C3C=CC=CC3=NC(C3=CC=NC=C3)=N2)=NN1	0
CCN1C(=O)C(C)(C)C2=C1C=C1C(=C2)NC2=C1CCCC1=C(C)NN=C12	0
O=C([O-])C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C(/C=N/NC(=O)C2=CC=C(CO)O2)=C1	-1
OC1=CC2=C(C=C1O)N(CCCC1=CC=CC=C1)C1=C2C=CC(O)=C1O	0
CCN1C2=C(C=CC=C2)C2=C1C=CC(/C=N\OCCO/N=C/C1=CC=C(O)C(O)=C1)=C2	0
OC1=CC2=C(C=C1O)C1=C(N2)C(O)=C(O)C=C1Br	0
C[NH+]1CCN(C2=CC=C(C3=C4N=CC(C5=CC=CC(O)=C5)=C(N)N4N=C3)C=C2)CC1	1
CC1=CC=C(C(=O)NC2=CC(C(F)(F)F)=CC=N2)C=C1/C=C/N1C=NC2=CN=CN=C21	0
COC1=C(OC)C=C2C(=C1)N=CN=C2NC1=CC=C(Cl)C=C1Cl	0
CC1=C(N)C=C2N=NC(NC3=CC=C(S(=O)(=O)NCCN4CCCC4)C=C3)=NC2=C1	0
CO[N-]C(=O)C1=CN(C2=CC=C3CCCC3=C2)C2=NC(NC3=CC=C(C=C3)C3CC[NH+](CC([O-])=O)CC3)=NC=C2C1=O	-1
CP(C)(=O)C1=CC=C(NC2=C3N=CN(\C=C\C4=C5C=CNC5=CC=C4)C3=NC=N2)C=C1	0
NC1=C2C(C3=CC(O)CC=C3)=NN(C3=CCCC([P@@](=O)([O-])CC(=O)[O-])=C3)C2=NC=N1	-2
NC1=C2C(C3=CC(O)CC=C3)=NN(C3=CCCC([P@](=O)([O-])CC(=O)[O-])=C3)C2=NC=N1	-2
CC1=C(OCCC[NH+](C)C)C=C2N=CC(C#N)=C(NC3=CC=C4NC(N)=[NH+]C4=C3)C2=C1	2
[O-]C(=O)C1=CC=C(NC2=NC=C3CN=C(C4=CC(Cl)=CC=C4C3=N2)C2=C(F)C=CC=C2F)C=C1	-1
NC1=CC2=CC(C3=CC(OC[C@@H]([NH3+])CC4=CNC5=CC=CC=C45)=CN=C3)=CC=C2C=N1	1
CC1=CC=C(C)C(NC2=NC=CC(C3=NC=CS3)=N2)=C1	0
CC1=C(SC(N)=N1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1	0
CC(=O)N[C@@H](CC1=CC=C(OP(=O)([O-])[O-])C=C1)C(=O)N[C@H]1CCCCN(C/C=C/C2=CC=CC=C2)C1=O	-2
CC1=CC(NC2=NC(C=CC3=CC=CC=C3)=NC(N3CC[NH+](C)CC3)=C2)=NN1	1
COCCOC1=C(OC)C=C2C(=C1)N=CC(C#N)=C2N[C@@H]1C[C@H]1C1=CC=CC=C1	0
COC1=CC(NC2=C3C=C4N=CNC4=CC3=NC=C2C#N)=C(Br)C=C1Cl	0
COC1=CC(NC2=C3C=C4NC=NC4=CC3=NC=C2C#N)=C(Br)C=C1Cl	0
OC(C1=CC2=C(OCO2)C=C1N(=O)=O)P(O)([O-])=O	-1
[O-]P([O-])(=O)OC1=CC=CC2=C1NCCC2	-2
OC1=CC=C2C(=C1O)OC[C@]1(O)CC3=C(C=C(O)C(O)=C3)[C@H]21	0