SMILES
string
0
int64
1
int64
2
int64
3
int64
4
int64
5
int64
6
int64
7
int64
8
int64
9
int64
10
int64
target
int64
C/C(=N/NC(=O)CNC(=O)C1=CC=NC=C1)/C2=CC=CO2
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CC1=CC(=CC=C1)NC(=O)COC2=CC=CC3=C2CCN(C3=O)C
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CC1=CC(=CC=C1)C2=NSC(=N2)SCC(=O)NC3=NC=CS3
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CC(C)CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)N
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CC(C(=O)O)N1C2=CC=CC=C2N=N1
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CN(C)C1=CC=C(C=C1)NC(=O)C(=O)NCCOC2=CC=CC=C2
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C1CCCN(CC1)C(C2=CC3=CC4=C(C=C3NC2=O)OCCO4)C5=NN=NN5CC6=CC=CC=C6
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CC1=C(C=CC(=C1)OC)NC(=S)NC2=CC=CC(=C2)C(F)(F)F
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CC\1=C(C(=O)C=C/C1=N\OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C
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CC1=CC(=CC(=C1)OC2=C(C(=O)N3C=CC=CC3=N2)/C=C(\C#N)/C(=O)OC)C
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C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC=C(C=C4)O)C5=NC=CS5
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CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)Cl
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C1=CC=C(C=C1)C2=NC(=C(C(=N2)Cl)N)Cl
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CCSC1=NN=C2N1N=C(C=C2)C3=CC=CO3
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CC12CC3CC(C1)CC(C3)(C2)NC(=O)SC
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C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C4C(C3=O)O4)C)O)C(=C)C(=O)O2
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CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NCC3CCCO3
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CC1=CC=C(C=C1)C2=C(SC(=N2)N/N=C/C3=CC=CC=C3)NC(=O)C
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COC1=CC=C(C=C1)CN\2C(=O)CS/C2=N/N=C/C3=CC=CS3
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CC1=C(C(=NN1)C)SC2=CC=CC=C2N
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C1=COC(=C1)/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
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C1CC2=NC3=C(C=CC(=C3)C(=O)OCC4=CC(=CC=C4)F)C(=O)N2C1
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CCN(C1=CC=CC=C1)C(=O)C2=C(C=NN2C)N
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C1=CC2=C(C=C1Br)C(=C(N2CCCl)O)N=NC(=S)N
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C1=CC=C(C=C1)/C=N/NC(=O)CSC2C3=CC=CC=C3C4=CC=CC=C24
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CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)OC
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C1=CC(=C(C(=C1)C#N)OC2=CC=C(C=C2)N)C#N
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COC1=CC=C(C=C1)CN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
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CCCCC(=O)N/N=C/C1=C(N(C(=S)NC1=O)CC=C)O
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CCCC(=O)NC(=S)NC1=CC=C(C=C1)CN2CCOCC2
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COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)NCC3=CC=CC=C3
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C1=CC(=CC(=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)NC(=O)N)C(F)(F)F
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C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CS3
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CC(C)C(C1=NN=NN1CC2=CC=CO2)N(CC3=CC4=C(C=CC(=C4)OC)NC3=O)C5CCCCC5
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CC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)Cl)C(=O)OCC(=O)NC4=CC5=C(C=C4)OCO5
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CC1=C(C(=C(C=C1)S(=O)(=O)N)C)N2CCCC2=O
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CC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)NCC4=C(C=CC(=C4)C5=NN(C(=O)C6=CC=CC=C65)C)C
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CCOC(=O)C1=C2C=CC=CN2C=C1C3=CC=C(C=C3)OC
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C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CN=CC=C3
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CCOC(=O)C1=C(C=C(S1)NC2=NC3=CC4=C(C=C3S2)OCO4)C
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CCOC1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=NC=C2
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C1=CC(=C(C=C1C(=O)OCC2=CC=NC=C2)[N+](=O)[O-])N
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COC1=CC=C(C=C1)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3
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C1[C@@H](C1C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
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CCOC(=O)C1C(C2=C(CC1(C)O)NNC2=O)C3=CC(=C(C=C3)OC)OC
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C1CCN(CC1)C2=NC(=NC(=N2)N)COC3=C(C=C(C=C3)F)Cl
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CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3
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C1CCC(CC1)C(=O)NCC2=NC3=CC=CC=C3N2
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CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=NC(=C(C(=N2)OC)Cl)C
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C1=COC(=C1)C2=C(C(=O)N(C=C2)CC3=CC=C(C=C3)F)C#N
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CC1=CC2=C(C(=C1)CSC3=NC(=CC(=O)N3)C)N=CC=C2
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C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=CC=CO3
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CCC1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2
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CC1=CC=C(C=C1)/C=C/C(=O)C2C(=O)C3=CC=CC=C3C2=O
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CC(C)CNC(=O)C(=O)NCCCN1CCOCC1
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COC1=CC=C(C=C1)[C@H]2C(O2)(C(=O)N)C(=O)N
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C=CCNC(=S)NC1=C(C=C(C=C1)Cl)F
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CC(C)(C)C1=NC(=CC(=O)N1)CSC2=NN=C(N2C)C(F)(F)F
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C1=COC(=C1)C2=NN=C(C=C2)SCC3=CC=C(C=C3)Br
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COC1=C(C=C(C=C1)Cl)C2=CSC(=N2)N
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C1CC2=C(C1)SC3=NC=NC(=C23)N/N=C/C4=CC=CS4
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CC1=C(C(=NC(=C1[N+](=O)[O-])C)N2CCCCC2)C#N
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CC(=NC1=CC=C(C=C1)OC)C2=C(C3=CC=CC=C3S2)O
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CC(C1CC1)N(C2=CC=CC=C2)C(=O)C3=CC=CC=C3[N+](=O)[O-]
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CC1=CC=C(C=C1)NC(=S)N2CCCCCC2
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C1=CC=C2C=C(C=CC2=C1)SCC(=O)OCC(=O)N
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C1C(OC2=CC=CC=C2O1)C3=NNC(=S)N3N
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CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2SC
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COC1=CC=CC=C1C2=NN3C(=O)/C(=C/C4=CC=CS4)/SC3=N2
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CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=S)NC(=O)C4=CC=CS4
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C1=CC(=C(C=C1Cl)NC(=S)NN2C=NN=C2)Cl
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CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C=CC(=N2)[N+](=O)[O-]
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C1CCC(CC1)CNCC(=O)NC2=CC=C(C=C2)OC(F)(F)F.Cl
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C1=CC=C(C(=C1)CN2C(=O)C(=C(C=N2)Cl)Cl)Cl
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C1CCC2=NC3=C(C=C2C1)C4=C(O3)C(=O)N(C=N4)CCCC5=CC=CC=C5
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CCN1C2=CC=CC=C2C(=O)C(=C1NC(=O)C(C)C)C3=CC=CS3
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C1=CSC(=C1)S(=O)(=O)NCC(=O)NCC2=CC=C(C=C2)F
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C1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)O
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CC1=CC2=C(C=C1C)NC(=O)C(=C2)C(C3=NN=NN3CC4=CC=CO4)N5CCC6=CC=CC=C65
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CC1=CC(=CC=C1)N2C(=O)CC(C2=O)CN3C(=CC(=N3)C)C
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CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-]
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CCC(C)NC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CC4CCCO4)N
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C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC(=O)NC4=CC=CC=C43
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CCC1CSC(=N1)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Br
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C1=CC(=CC=C1SCCC(=O)NCC2=CC=NC=C2)Cl
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C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC(=CC=C4)F
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C1=CC(=C(C=C1CC(=O)NC2=CC3=C(C=C2)NC(=O)N3)Cl)Cl
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CC1=C(C=C(C=C1)NC(=S)N(C)CC2=CC(=CC=C2)OC)C
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CC1=CC(=C(C2=C1C=CC(=N2)/C=N/O)O)C
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C1=CC=C(C(=C1)CNC2=CC=C(C=C2)O)OCC3=CC=CC=C3F
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C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N
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C1=CSC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(C=C3)C#N)C(=O)C(F)(F)F
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CCOC(=O)C1CCCN(C1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC=CC=C4
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CC1=C(C=C(C=C1)C2=C(SC(=N2)N)C3=CC=CC=C3)C
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COC1=CC=CC(=C1)NC(=O)C(=O)NCCC2=CC=C(C=C2)F
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CC1CCC(C(C1)OC(=O)/C(=N/O)/C)C(C)C
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CC1(C(=O)N(C(=O)N1)/N=C/C2=C(C=CC3=CC=CC=C32)O)C4=CC=C(C=C4)OC(F)F
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CCC(=O)NC1=CC(=CC(=C1)OC)OC
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C1C2CC3CC1CC(C2)(C3)N4C=NC(=N4)[N+](=O)[O-]
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15
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CC1=CC2=C(C=C1)N=C(O2)C3=CC(=CC(=C3)N)N
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