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CC[NH+](CC)CC1=CC=C(C=CC2=CC(C3=CC4=C(N=CNC4=O)N3)=CC=N2)C=C1	1
NC1=NN(C2=CC=CC(C3=CC=C4N=CNC4=C3)=C2)C=C1C1=CC=C2C(=O)NCCC2=C1	0
NC1=NN(C2=CC=CC(C3=CC=C4NC=NC4=C3)=C2)C=C1C1=CC=C2C(=O)NCCC2=C1	0
NC1=NC=CC(NC2=CC=C3NN=C(C4=CC=CN4)C3=C2)=N1	0
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NC1=NC=CC(C2=CC3=C(N2)[C@@H](CCF)CNC3=O)=N1	0
NC(=O)C(NC1=C(NC2=CC=NC=C2)C(=O)C1=O)C1=CC=CC(O)=C1	0
C[NH+]1CCN(C2=CC=C(NC3=C4C=C(C5=CC=C(Br)C=C5)C=CC4=[NH+]C=C3)C=C2)CC1	2
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CC=NC=C3)=C1)N2	0
NC1=NC=C2C(=N1)C(C1=CC3=CNN=C3C(C3=CC4=CC=CC=C4S3)=C1)=CN2CCC(=O)[O-]	-1
CC1CNC(=O)C2=C1C1=CC(C(=O)NC3=CC=CC(C#N)=C3)=CC=C1N2	0
O=C(NC1=NC=CS1)C1=CC=C2C=C3C(=O)NCC(CO)CN3C2=C1	0
CC1CNC(=O)C2=C1C1=CC(C(=O)NC3=CC=C(C(N)=O)C=C3)=CC=C1N2	0
O=C(NC1CCCCC1)C1=CC=C(C2=CC(C3=CC4=C(CCNC4=O)N3)=CC=N2)C=C1	0
COC1=CC=C2SC3=C(NC[C@@H](C[NH3+])NC3=O)C2=C1	1
NC1=NN(C2=CC=CC(C3=CC=C4C=CNC4=C3)=C2)C=C1C1=CC=C2C(=O)NCCC2=C1	0
N#CC1=C(N)C2CC3=CC(O)=C(C4COCCO4)C=C3OC2C=C1N	0
COC1=CC=C2SC3=C(NC[C@@H](C[NH2+]CC4=CC=CC=C4)NC3=O)C2=C1	1
C[C@H]1CNC2=C(SC3=C2C2=CC=C(C4=CC=CC=C4)N=C2C=C3)C(=O)N1	0
C[C@H]1CNC2=C(SC3=CC=C4OC=CC4=C32)C(=O)N1	0
CC(NC1=C(NC2=CC=NC=C2)C(=O)C1=O)C1=CC=CC(O)=C1	0
C[C@H]1CNC2=C(SC3=C2C2=CC=C(C4=CC=NC=C4)N=C2C=C3)C(=O)N1	0
COC1=CC=C2SC3=C(CCCNC3=O)C2=C1	0
CC1=CC=NC=C1C1=CC=C2C3=C(C=CC2=N1)SC1=C3NC[C@H](C)NC1=O	0
C[C@H]1CNC2=C(SC3=C2C2=CC=C(Cl)N=C2C=C3)C(=O)N1	0
NC1=NC=CC(NC2=CC3=CNN=C3C(C3=CC=C4C=CC=CC4=C3)=C2)=N1	0
O=C1NCCC2=C1C=C(C1=CC=NC=C1)N2	0
N#CC1=C(N)C2CC3=CC4=C(C=C3OC2C=C1N)OCCO4	0
O=C1NCCC2=C1C=C(C1=CC=NC(/C=C/C3=CC=CC=C3)=C1)N2	0
O=C(NC1CC1)C1=CC=C(C2=CC(C3=CC4=C(CCNC4=O)N3)=CC=N2)C=C1	0
N#CC1=C(N)C2CC3=CC=C(O)C=C3OC2C=C1N	0
C[NH+]1CCN(C2=CC=C(NC3=C4C=C(C5=CC=C(Cl)C=C5)C=CC4=[NH+]C=C3)C=C2)CC1	2
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CC4=CC=CC=C4S3)=C1)N2	0
CC(=O)C1=CCN2C3=C(C=CC=C3)C3=C2C2=C(C4=CC=CC=C4N2C1)C1=C3C(=O)NC1=O	0
O=C(C1=CC=C(C=CC2=CC(C3=CC4=C(N=CNC4=O)N3)=CC=N2)C=C1)N1CCOCC1	0
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CSC=C3)=C1)N2	0
[NH3+]CC1CNC(=O)C2=CC3=CC=C(C(=O)NC4=CC=CN=C4)C=C3N2C1	1
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CC=C4C=CC=CC4=C3)=C1)N2	0
COC1=CC=C2SC3=C(NC[C@@H](CO)NC3=O)C2=C1	0
O=C(NC1=CC=CN=C1)C1=CC=C2C=C3C(=O)NCCCN3C2=C1	0
C[C@H]1CNC2=C(SC3=C2C2=CC=CN=C2C=C3)C(=O)N1	0
NC1=NC=CC(NC2=CC=C3NN=C(C4=CC=C5C=CC=CC5=C4)C3=C2)=N1	0
COC1=CC=CC(C2=CC=CC(N3C=C(C4=CC=C5C(=O)NCCC5=C4)C(N)=N3)=C2)=C1	0
O=C(NC1CCCC1)C1=CC=C(C2=CC(C3=CC4=C(CCNC4=O)N3)=CC=N2)C=C1	0
NC1=NC=CC(NC2=CC=C3NN=C(C4=CC5=CC=CC=C5S4)C3=C2)=N1	0
COC1=CC=CC(COC2=CC=C3SC4=C(NC[C@@H](C)NC4=O)C3=C2)=C1	0
O=C1NC=NC2=C1C=C(C1=CC=NC(C=CC3=CC=C(C[NH+]4CCOCC4)C=C3)=C1)N2	1
N#CC1=C(N)C2CC3=CC(O)=C(O)C=C3OC2C=C1N	0
CC1CNC(=O)C2=C1C1=CC(C(=O)NC3=CN=CC=N3)=CC=C1N2	0
C[C@H]1CNC2=C(SC3=CC=C4OC(C5=CC=CC=C5)=CC4=C32)C(=O)N1	0
C[C@H]1CNC2=C(SC3=C2C2=CC=C(C4=CC=CC=C4F)N=C2C=C3)C(=O)N1	0
C[C@H]1CNC2=C(SC3=CC=C4OCCC4=C32)C(=O)N1	0
O=C(NC1=CC(C2=CC3=C(N=CNC3=O)N2)=CC=N1)C1=CC=C(C2CCCC2)C=C1	0
COC1=CC=C(C2=CC(C3=CC4=C(N=CNC4=O)N3)=CC=N2)C=C1	0
[NH3+]CC1CNC(=O)C2=CC3=CC=C(C(=O)NC4=NC=CS4)C=C3N2C1	1
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CC=C(O)C=C3)=C1)N2	0
COC1=CC=C(N2C=C(C3=CC=C4OCCNC(=O)C4=C3)C(N)=N2)C=C1	0
O=C([O-])C1=CC=C(C2=CC(C3=CC4=C(CCNC4=O)N3)=CC=N2)C=C1	-1
C[C@H]1CNC2=C(SC3=C2C2=CC=C(C4=CC=CN=C4)N=C2C=C3)C(=O)N1	0
NC1=NN(C2=CC=CC(C3=CC=CC(O)=C3)=C2)C=C1C1=CC=C2C(=O)NCCC2=C1	0
O=C1NC(CC2=CC=CC=C2)=NC2=C1C=C(C1=CC=NC(C=CC3=CC=CC=C3)=C1)N2	0
[NH3+]C[C@@H]1CN2C(=CC3=CC=C(C(=O)NC4=NC=CS4)C=C32)C(=O)N1	1
C[C@H]1CNC2=C(SC3=C2C2=CC=C(C4=CN=CN=C4)N=C2C=C3)C(=O)N1	0
O=C1NCCC2=C1C=C(C1=CC=NC(Cl)=C1)N2	0
CC1CNC(=O)C2=C1C1=CC(C(=O)NC3=CC=CN=C3)=CC=C1N2	0
O=C1NCCC2=C1C=C(C1=CC=NC(C3=CN=C4C=CC=CC4=C3)=C1)N2	0
C[NH+](C)CCOC1=CC=C(C=CC2=CC(C3=CC4=C(N=CNC4=O)N3)=CC=N2)C=C1	1
O=C1NC=NC2=C1C=C(C1=CC=NC(C=CC3=CC=C(CN4CCOCC4)C=C3)=C1)N2	0
COC1=CC=C2NC3=C(C2=C1)C1CC[N@H+](C1)C3C(=O)[O-]	0
[NH3+]C[C@@H]1CN2C(=CC3=CC=C(C(=O)NC4=CC=CN=C4)C=C32)C(=O)N1	1
COC1=CC=C2NC3=C(C2=C1)C1CC[N@@H+](C1)C3C(=O)[O-]	0
CC1CNC(=O)C2=C1C1=CC(C(=O)NC3=NC(C(=O)NCC[NH3+])=CS3)=CC=C1N2	1