COC(=O)C1=CC2=CC=C(O)C(=O)C2=CN1	0
COC1=CC=CC(F)=C1C1=NCC2=CN=C(NC3=CC=C(C(=O)[O-])C(OC)=C3)N=C2C2=CC=C(Cl)C=C21	-1
COC1=C(C=O)C([O-])=CC2=C1C(=O)C1=CC=CC=C1C2=O	-1
O=C(NC1=CN=CN=C1)C1=C2ON=C(NC3=CC(C(F)(F)F)=CC=C3)C2=CC=C1Cl	0
CC1=CC=CC=C1C1=CC=C2N=C(N)N=CC2=C1	0
CC(=O)[O-]	-1
COC1=CC2=C(C=C1OC)C1=C(C2)C(NC2=CC=CC(F)=C2)=NN1	0
NC(=O)CC(NC(=O)C1(NC(=O)C([NH3+])CC2=CC=C(OP(=O)([O-])[O-])C(N)=C2)CCCCC1)C(N)=O	-1
CNC1=NC=C2C=C(C3=C4C=CN=C(NC5=CC=C(Cl)C=C5)C4=CC=C3C)C=CC2=N1	0
CC1=CC=CC(Cl)=C1NC1=NC2=NC=CC=C2N2C=NC=C12	0
C1=CC=C(OC2=CC=C(NC3=C4C=CC=CC4=NC=N3)C=C2)C=C1	0
CC1=CC=C(O)C=C1NC1=NC=CC(N2C=NC3=CC=CC=C32)=N1	0
CNC1=NC=C2C=C(C3=CC(C(=O)NC4=CC=CC5=C4CCC5)=CC=C3C)C=CC2=N1	0
CC1=CC=CC(Cl)=C1NC(=O)C1=CC=C2N=C(NC3=CC=CC=C3)SC2=C1	0
CC1=NN(C)C2C1N=C(NC1=C(C)C=CC=C1Cl)C1=CN=C(C)N12	0
O=C1CC2=C(NC3=CC=C(Br)C=C32)C2=CC=CC=C2N1	0
C[NH+]1CCN(C2=CC=C(C3=C4N=CC(C5=CC=CC(O)=C5)=C(N)N4N=C3)C=C2)CC1	1
CN1CCN(C2=CC=C(C3=C4N=CC(C5=CC=CC(O)=C5)=C(N)N4N=C3)C=C2)CC1	0
CC1=CC=C(C(=O)NC2=CC=CC(C(F)(F)F)=C2)C=C1C#CC1=CC=C(N)N=C1	0
COC1=C(OCCCN2CCOCC2)C=C2C(=C1)N=CN=C2NC1=CC=C(F)C(Cl)=C1	0
COC1=CC(O)=C2C(=C1)/C=C/C[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O	0
CC1=NN=C(C2=CN3N=CN=C(NC4=CN=C5NC=CC5=C4)C3=C2C(C)C)O1	0
CC(C)(C)N1C=C(C2=CC=C(Cl)C=C2)C2=C(N)N=CN=C21	0
O=C([O-])CC1=CC(=O)OC2=CC(O)=CC=C12	-1
O=C([O-])CC1=CC(=O)OC2=CC([O-])=CC=C12	-2
CC(C)(C)N1N=C(C2=CC=C(Cl)C=C2)C2=C(N)N=CN=C21	0
CC1=CC=C(C(=O)NC2CC2)C=C1C1=CC=C2C(=C1)C=NN=C2C1=CC=CC=C1F	0
C[NH+](C)CCOC1=CC=C2NC3=C(C(N)=O)C(C4=CC=C(O)C=C4)=NN3CCC2=C1	1
CC1=CC=CC(Cl)=C1NC1=NC2=CN=CC=C2N2C=NC=C12	0
C[C@H](NC1=NC=CC(N2C=NC3=CC=C(N)C=C32)=N1)C1=CC=CC=C1	0
C[NH+]1CCN(C2=CC=C3N=C(C4=C(N)C5=C(F)C=CC=C5NC4=O)NC3=C2)CC1	1
O=C([O-])C1=CSC=C1	-1
CC1=CC=C(O)C=C1NC(=O)N(C)C1=CC(NC2=CC=C(N3CCOCC3)C=C2)=NC=N1	0
CC(NC1=NC=CC(N2C=NC3=CC=CC=C32)=N1)C1CN(CC2=CC=CC=C2)CCN1C	0
C1=NC=C2C(NC3=CC=CN=C3)=NC3=CC=CC=C3N12	0
C1=NC=C2C(C3=CC=CN=C3)=NC3=CC=CC=C3N12	0
CC1=NC=C2C(NC3=C(C)C=CC=C3Cl)=NC3N=CN(C)C3N12	0
CC1(C)C(=O)[N-]C(=O)C2=C3N=C(NC4=C(Cl)C=CC=C4Cl)NC3=CC=C21	-1
CC1(C)C(=O)NC(=O)C2=C3N=C(NC4=C(Cl)C=CC=C4Cl)NC3=CC=C21	0
COC1=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C2CCC(O)CC2)=N1	0
CN1CCN(C2=CC=C(NC3=NC=C(NC(=O)C4=C(Cl)C=CC=C4Cl)C=N3)C=C2)CC1	0
CC1(C)CNC2=CC(NC(=O)C3=CC=CN=C3NCC3=CC=NC=C3)=CC=C21	0
C[NH+]1CCN(C2=CC=C3NC(C4=C(N)C5=C(F)C=CC=C5NC4=O)=NC3=C2)CC1	1
CC1=CC=C(O)C=C1NC1=NC=CC(C2=NOC3=CC=CC=C32)=N1	0
CN1CCN(C2=CC=C3NC(C4=C(N)C5=C(F)C=CC=C5NC4=O)=NC3=C2)CC1	0
NC1=CC=C2C/C(=C\C3=CC(Br)=C([O-])C(Br)=C3)C(=O)C2=C1	-1
COC1=CC(C2=NN(C)C3=NC=NC(N)=C23)=CC=C1NC(=O)C1=CC2=CC=CC=C2N1C	0
CC1=CC(C)=C(NC(=O)C2=CN=C(NC(=O)C3CC3)S2)C(C)=C1	0
NC(=O)C[NH+]1CCC(N2C=C(C3=CC=CC(O)=C3)C3=C(N)N=CN=C32)CC1	1
COC1=C(OCCC[NH+]2CCOCC2)C=C2C(=C1)N=CN=C2NC1=CC=C(F)C(Cl)=C1	1
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
CC(NC1=NC=CC(N2C=NC3=CC=CC=C32)=N1)C1CN(S(C)(=O)=O)CCN1C	0
C#CC1=CC(NC2=NC=NC3=CC(OCCOC)=C(OCCOC)C=C32)=CC=C1	0
CC1=CC(NC(=O)C2=CC=C(C)C(NC3=NC4=CC=CC=C4N3C3=CC(N)=NC=N3)=C2)=CC=N1	0
COC1=C(OC)C=C2C(=C1)N=CC=C2OC1=CC=C2C(=C1)C=CC=C2C(N)=O	0
CC1=C(C(=O)NC2=C(C)C=C(C)C=C2C)SC(NC(=O)C2=CC=CO2)=N1	0
CC(C)NC1=C2C(=NC=N1)OC(C1=CC=C(OCC[NH+]3CCCC3)C=C1)=C2C1=CC=CC=C1	1
CC1=CC=CC(Cl)=C1NC1=NC2=CC=CC=C2N1C1=CC(N)=NC=N1	0
C[C@H](NC1=NC=CC(N2C=NC3=CC=CC=C32)=N1)C1CCCCC1	0
O=C([O-])C1=CC(S(=O)(=O)[O-])=CC(C(=O)[O-])=C1	-3
O=C([O-])C1=CC(/C=C/C2=CC(O)=CC=C2O)=CC=C1O	-1
CC1=CC=C(O)C=C1NC1=NC(N2C=NC3=CC=CC=C32)=NC(N2CCN(C)CC2)=C1	0
CC1=CC=C(O)C=C1NC1=NC(N2C=NC3=CC=CC=C32)=NC(N2CC[NH+](C)CC2)=C1	1
CC[NH+](CC)CCNC(=O)C1=C(C)NC(/C=C2\C(=O)NC3=CC=C(F)C=C32)=C1C	1
CC1=CC=CC(Cl)=C1NC(=O)C1=CN=C(NC2CC2)S1	0
CC1=C2C=CNC2=CC=C1NC1=C(/C=C/CC[NH+]2CCC([NH3+])CC2)C=NC=C1C#N	2
CC1=C2C=CNC2=CC=C1NC1=C(/C=C/CCN2CCC([NH3+])CC2)C=NC=C1C#N	1
CC1=CC=C(O)C=C1NC1=CC(N2CCOCC2)=NC(N2C=NC3=CC=CC=C32)=N1	0
CC(C)(C)N1C=C(C2=CC=C(Cl)C=C2)C2=C(N)[NH+]=CN=C21	1
O=C1NCCC2=CC=C3NC(NC4=C(Cl)C=CC=C4Cl)=NC3=C12	0
O=C1NCCC2=CC=C3N=C(NC4=C(Cl)C=CC=C4Cl)NC3=C12	0
CN1C(=O)C(C2=C(Cl)C=CC=C2Cl)=CC2=CN=C(NC3=CC=CC(CO)=C3)N=C21	0
O=C(NC1=CC=C(OC2=C3C=CNC3=NC=C2)C(F)=C1)C1=CC=CN(C2=CC=C(F)C=C2)C1=O	0
NC(=O)C1=CC=CC(NC2=NC=CC(NC3=C4N=NNC4=CC=C3)=N2)=C1	0
NC(=O)C1=CC=CC(NC2=NC=CC(NC3=CC=CC4=NNN=C43)=N2)=C1	0
COC1=CC(O)=C2C(=C1)CCCC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	-1
COC1=CC(O)=C2C(=C1)CCCC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	-1
CC1=CC=C(NC(=O)C2=CC(N(C)C)=CC=C2)C=C1NC(=O)C1=CC=C(O)C=C1	0
NC(=O)C[NH+]1CCC(N2C=C(C3=CC=CC(O)=C3)C3=C(N)[NH+]=CN=C32)CC1	2