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 | 0 | 0 | 3 | 2 | 0 | 0 | 2 | 3 | 2 | 0 | 0 | 0 |
CC1=CC(=CC=C1)NC(=O)COC2=CC=CC3=C2CCN(C3=O)C | 0 | 0 | 8 | 2 | 2 | 0 | 1 | 6 | 0 | 0 | 0 | 0 |
CC1=CC(=CC=C1)C2=NSC(=N2)SCC(=O)NC3=NC=CS3 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 4 | 1 | 0 | 0 | 1 |
CC(C)CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)N | 6 | 16 | 2 | 5 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC(C(=O)O)N1C2=CC=CC=C2N=N1 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 |
CN(C)C1=CC=C(C=C1)NC(=O)C(=O)NCCOC2=CC=CC=C2 | 0 | 0 | 6 | 2 | 2 | 0 | 3 | 6 | 0 | 0 | 0 | 1 |
C1CCCN(CC1)C(C2=CC3=CC4=C(C=C3NC2=O)OCCO4)C5=NN=NN5CC6=CC=CC=C6 | 0 | 8 | 4 | 0 | 5 | 2 | 1 | 7 | 0 | 0 | 0 | 1 |
CC1=C(C=CC(=C1)OC)NC(=S)NC2=CC=CC(=C2)C(F)(F)F | 0 | 0 | 3 | 3 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 |
CC\1=C(C(=O)C=C/C1=N\OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 1 |
CC1=CC(=CC(=C1)OC2=C(C(=O)N3C=CC=CC3=N2)/C=C(\C#N)/C(=O)OC)C | 0 | 0 | 6 | 3 | 0 | 0 | 3 | 2 | 3 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=O)N(C3C4=CC=C(C=C4)O)C5=NC=CS5 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 7 | 0 | 0 | 0 | 0 |
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 | 0 | 0 | 5 | 0 | 4 | 0 | 1 | 7 | 0 | 0 | 0 | 1 |
C1=CC=C(C=C1)C2=NC(=C(C(=N2)Cl)N)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 |
CCSC1=NN=C2N1N=C(C=C2)C3=CC=CO3 | 0 | 3 | 0 | 2 | 0 | 0 | 2 | 1 | 2 | 0 | 0 | 0 |
CC12CC3CC(C1)CC(C3)(C2)NC(=O)SC | 3 | 14 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
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 | 3 | 6 | 1 | 3 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 1 |
CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NCC3CCCO3 | 0 | 2 | 2 | 7 | 1 | 0 | 0 | 3 | 1 | 0 | 0 | 0 |
CC1=CC=C(C=C1)C2=C(SC(=N2)N/N=C/C3=CC=CC=C3)NC(=O)C | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 8 | 2 | 0 | 0 | 0 |
COC1=CC=C(C=C1)CN\2C(=O)CS/C2=N/N=C/C3=CC=CS3 | 0 | 0 | 0 | 3 | 2 | 2 | 2 | 5 | 1 | 0 | 0 | 0 |
CC1=C(C(=NN1)C)SC2=CC=CC=C2N | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 |
C1=COC(=C1)/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)S(=O)(=O)N | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 3 | 0 | 0 | 0 |
C1CC2=NC3=C(C=CC(=C3)C(=O)OCC4=CC(=CC=C4)F)C(=O)N2C1 | 0 | 0 | 4 | 2 | 0 | 2 | 0 | 6 | 1 | 0 | 0 | 0 |
CCN(C1=CC=CC=C1)C(=O)C2=C(C=NN2C)N | 0 | 3 | 0 | 5 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 |
C1=CC2=C(C=C1Br)C(=C(N2CCCl)O)N=NC(=S)N | 0 | 0 | 0 | 0 | 4 | 0 | 1 | 1 | 1 | 0 | 0 | 0 |
C1=CC=C(C=C1)/C=N/NC(=O)CSC2C3=CC=CC=C3C4=CC=CC=C24 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 13 | 1 | 0 | 0 | 1 |
CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)OC | 0 | 0 | 0 | 17 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 0 |
C1=CC(=C(C(=C1)C#N)OC2=CC=C(C=C2)N)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 3 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)CN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O | 0 | 0 | 0 | 3 | 2 | 0 | 2 | 8 | 0 | 0 | 0 | 0 |
CCCCC(=O)N/N=C/C1=C(N(C(=S)NC1=O)CC=C)O | 3 | 4 | 2 | 0 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 0 |
CCCC(=O)NC(=S)NC1=CC=C(C=C1)CN2CCOCC2 | 3 | 2 | 6 | 6 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)NCC3=CC=CC=C3 | 0 | 0 | 4 | 9 | 2 | 0 | 4 | 5 | 0 | 0 | 0 | 0 |
C1=CC(=CC(=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)NC(=O)N)C(F)(F)F | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 4 | 3 | 0 | 0 | 1 |
C1CN(CCC1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CS3 | 0 | 4 | 1 | 4 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 |
CC(C)C(C1=NN=NN1CC2=CC=CO2)N(CC3=CC4=C(C=CC(=C4)OC)NC3=O)C5CCCCC5 | 6 | 10 | 2 | 5 | 1 | 2 | 2 | 5 | 0 | 0 | 0 | 1 |
CC1=C(C2=CC=CC=C2N=C1C3=CC(=CC=C3)Cl)C(=O)OCC(=O)NC4=CC5=C(C=C4)OCO5 | 0 | 0 | 3 | 0 | 2 | 2 | 2 | 7 | 2 | 0 | 0 | 1 |
CC1=C(C(=C(C=C1)S(=O)(=O)N)C)N2CCCC2=O | 0 | 0 | 10 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 |
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 | 0 | 0 | 6 | 3 | 4 | 0 | 1 | 14 | 0 | 0 | 0 | 1 |
CCOC(=O)C1=C2C=CC=CN2C=C1C3=CC=C(C=C3)OC | 0 | 3 | 0 | 3 | 2 | 0 | 0 | 7 | 2 | 0 | 0 | 0 |
C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CN=CC=C3 | 0 | 0 | 4 | 2 | 0 | 1 | 0 | 6 | 2 | 0 | 0 | 0 |
CCOC(=O)C1=C(C=C(S1)NC2=NC3=CC4=C(C=C3S2)OCO4)C | 0 | 3 | 3 | 0 | 2 | 0 | 2 | 3 | 0 | 0 | 0 | 1 |
CCOC1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=NC=C2 | 0 | 3 | 0 | 0 | 4 | 0 | 2 | 4 | 2 | 0 | 0 | 0 |
C1=CC(=C(C=C1C(=O)OCC2=CC=NC=C2)[N+](=O)[O-])N | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 3 | 0 | 0 | 0 |
COC1=CC=C(C=C1)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3 | 0 | 4 | 1 | 7 | 2 | 0 | 2 | 4 | 1 | 0 | 0 | 1 |
C1[C@@H](C1C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-] | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 5 | 4 | 0 | 0 | 0 |
CCOC(=O)C1C(C2=C(CC1(C)O)NNC2=O)C3=CC(=C(C=C3)OC)OC | 0 | 6 | 2 | 8 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 0 |
C1CCN(CC1)C2=NC(=NC(=N2)N)COC3=C(C=C(C=C3)F)Cl | 0 | 6 | 0 | 4 | 0 | 2 | 1 | 2 | 0 | 0 | 0 | 0 |
CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 9 | 0 | 0 | 0 | 1 |
C1CCC(CC1)C(=O)NCC2=NC3=CC=CC=C3N2 | 0 | 10 | 1 | 0 | 2 | 0 | 1 | 3 | 0 | 0 | 0 | 0 |
CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=NC(=C(C(=N2)OC)Cl)C | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 |
C1=COC(=C1)C2=C(C(=O)N(C=C2)CC3=CC=C(C=C3)F)C#N | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 8 | 0 | 0 | 0 | 0 |
CC1=CC2=C(C(=C1)CSC3=NC(=CC(=O)N3)C)N=CC=C2 | 0 | 0 | 6 | 0 | 2 | 1 | 0 | 3 | 2 | 0 | 0 | 1 |
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=CC=CO3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 5 | 1 | 0 | 0 | 0 |
CCC1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2 | 0 | 3 | 2 | 0 | 2 | 0 | 2 | 4 | 2 | 0 | 0 | 0 |
CC1=CC=C(C=C1)/C=C/C(=O)C2C(=O)C3=CC=CC=C3C2=O | 0 | 0 | 3 | 0 | 0 | 1 | 1 | 9 | 0 | 0 | 0 | 1 |
CC(C)CNC(=O)C(=O)NCCCN1CCOCC1 | 6 | 3 | 6 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC=C(C=C1)[C@H]2C(O2)(C(=O)N)C(=O)N | 0 | 0 | 0 | 3 | 1 | 0 | 2 | 2 | 0 | 0 | 0 | 0 |
C=CCNC(=S)NC1=C(C=C(C=C1)Cl)F | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 |
CC(C)(C)C1=NC(=CC(=O)N1)CSC2=NN=C(N2C)C(F)(F)F | 0 | 9 | 0 | 3 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=COC(=C1)C2=NN=C(C=C2)SCC3=CC=C(C=C3)Br | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 8 | 0 | 0 | 0 | 0 |
COC1=C(C=C(C=C1)Cl)C2=CSC(=N2)N | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 |
C1CC2=C(C1)SC3=NC=NC(=C23)N/N=C/C4=CC=CS4 | 0 | 0 | 2 | 4 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 1 |
CC1=C(C(=NC(=C1[N+](=O)[O-])C)N2CCCCC2)C#N | 0 | 6 | 6 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC(=NC1=CC=C(C=C1)OC)C2=C(C3=CC=CC=C3S2)O | 0 | 0 | 3 | 3 | 0 | 0 | 2 | 5 | 1 | 0 | 0 | 0 |
CC(C1CC1)N(C2=CC=CC=C2)C(=O)C3=CC=CC=C3[N+](=O)[O-] | 4 | 4 | 0 | 0 | 1 | 0 | 0 | 8 | 1 | 0 | 0 | 0 |
CC1=CC=C(C=C1)NC(=S)N2CCCCCC2 | 0 | 8 | 3 | 4 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 |
C1=CC=C2C=C(C=CC2=C1)SCC(=O)OCC(=O)N | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 7 | 0 | 0 | 0 | 0 |
C1C(OC2=CC=CC=C2O1)C3=NNC(=S)N3N | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 2 | 0 | 0 | 0 | 0 |
CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2SC | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 6 | 1 | 0 | 0 | 0 |
COC1=CC=CC=C1C2=NN3C(=O)/C(=C/C4=CC=CS4)/SC3=N2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 1 |
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=S)NC(=O)C4=CC=CS4 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 9 | 1 | 0 | 0 | 1 |
C1=CC(=C(C=C1Cl)NC(=S)NN2C=NN=C2)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 |
CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C=CC(=N2)[N+](=O)[O-] | 0 | 0 | 3 | 0 | 2 | 0 | 1 | 5 | 0 | 0 | 0 | 0 |
C1CCC(CC1)CNCC(=O)NC2=CC=C(C=C2)OC(F)(F)F.Cl | 0 | 11 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 1 |
C1=CC=C(C(=C1)CN2C(=O)C(=C(C=N2)Cl)Cl)Cl | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 1 | 0 | 0 | 1 |
C1CCC2=NC3=C(C=C2C1)C4=C(O3)C(=O)N(C=N4)CCCC5=CC=CC=C5 | 0 | 6 | 6 | 0 | 2 | 0 | 0 | 5 | 2 | 0 | 0 | 0 |
CCN1C2=CC=CC=C2C(=O)C(=C1NC(=O)C(C)C)C3=CC=CS3 | 0 | 9 | 1 | 0 | 2 | 0 | 1 | 6 | 0 | 0 | 0 | 0 |
C1=CSC(=C1)S(=O)(=O)NCC(=O)NCC2=CC=C(C=C2)F | 0 | 0 | 0 | 0 | 4 | 0 | 2 | 4 | 1 | 0 | 0 | 0 |
C1=CC=C(C=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 3 | 0 | 0 | 0 |
CC1=CC2=C(C=C1C)NC(=O)C(=C2)C(C3=NN=NN3CC4=CC=CO4)N5CCC6=CC=CC=C65 | 0 | 0 | 6 | 4 | 0 | 3 | 5 | 5 | 0 | 0 | 0 | 1 |
CC1=CC(=CC=C1)N2C(=O)CC(C2=O)CN3C(=CC(=N3)C)C | 0 | 0 | 11 | 1 | 2 | 1 | 1 | 2 | 1 | 0 | 0 | 0 |
CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-] | 0 | 3 | 3 | 0 | 2 | 0 | 0 | 2 | 1 | 0 | 0 | 0 |
CCC(C)NC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CC4CCCO4)N | 3 | 7 | 2 | 2 | 2 | 2 | 0 | 2 | 2 | 0 | 0 | 1 |
C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC(=O)NC4=CC=CC=C43 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 4 | 0 | 0 | 0 | 0 |
CCC1CSC(=N1)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Br | 3 | 2 | 0 | 3 | 0 | 0 | 1 | 9 | 0 | 0 | 0 | 1 |
C1=CC(=CC=C1SCCC(=O)NCC2=CC=NC=C2)Cl | 0 | 0 | 2 | 2 | 2 | 0 | 0 | 6 | 2 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC(=CC=C4)F | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 7 | 1 | 0 | 0 | 0 |
C1=CC(=C(C=C1CC(=O)NC2=CC3=C(C=C2)NC(=O)N3)Cl)Cl | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 1 |
CC1=C(C=C(C=C1)NC(=S)N(C)CC2=CC(=CC=C2)OC)C | 0 | 0 | 9 | 3 | 2 | 0 | 5 | 2 | 0 | 0 | 0 | 0 |
CC1=CC(=C(C2=C1C=CC(=N2)/C=N/O)O)C | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 |
C1=CC=C(C(=C1)CNC2=CC=C(C=C2)O)OCC3=CC=CC=C3F | 0 | 0 | 0 | 0 | 2 | 2 | 6 | 6 | 0 | 0 | 0 | 1 |
C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 9 | 0 | 0 | 0 | 0 |
C1=CSC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(C=C3)C#N)C(=O)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 2 | 0 | 0 | 1 |
CCOC(=O)C1CCCN(C1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC=CC=C4 | 0 | 7 | 1 | 4 | 4 | 1 | 0 | 9 | 0 | 0 | 0 | 1 |
CC1=C(C=C(C=C1)C2=C(SC(=N2)N)C3=CC=CC=C3)C | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 7 | 1 | 0 | 0 | 1 |
COC1=CC=CC(=C1)NC(=O)C(=O)NCCC2=CC=C(C=C2)F | 0 | 0 | 2 | 5 | 0 | 0 | 3 | 5 | 0 | 0 | 0 | 0 |
CC1CCC(C(C1)OC(=O)/C(=N/O)/C)C(C)C | 9 | 12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
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 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 8 | 2 | 0 | 0 | 1 |
CCC(=O)NC1=CC(=CC(=C1)OC)OC | 0 | 3 | 2 | 6 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 |
C1C2CC3CC1CC(C2)(C3)N4C=NC(=N4)[N+](=O)[O-] | 0 | 15 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
CC1=CC2=C(C=C1)N=C(O2)C3=CC(=CC(=C3)N)N | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 1 |
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