smiles
string
label
int64
CC1(N=C(N=C(N1OCCCOC2=CC=C(C=C2)[N+](=O)[O-])N)N)C.Cl
1
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCCCC3=CC4=C(O3)C=C(C=C4)C(=N)N
1
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC=C4)NC5=CC=C(C=C5)Br
1
CCN(CC)CCNC1=NC2=C(N1)C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
1
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=C(C=CC=C3Cl)Cl)CCNC4=C5C=CC(=CC5=NC=C4)Cl
1
C1CCC(CC1)NCC(C2=CC(=C(C=C2)Cl)Cl)O
1
COC1=C(C(=C(C=C1)/C=C/C(C=C)C2=CC(=CC=C2)F)OC)OC
1
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)CN3CCCCC3)O
1
CC(C)N=C(C1=CC2=C(C=C1)C=C(O2)CCC3=CC4=C(O3)C=C(C=C4)C(=NC(C)C)N)N
1
CCC1=CC=C(C=C1)C(=O)NCCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCN(CC4)CCNC5=C6C=CC(=CC6=NC=C5)Cl
1
C/C(=N\NC(=S)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl)/CC(=O)C3=CC=C(C=C3)Br
1
C1CN=C(N1)C2=CC3=C(C=C2)OC(=C3)CC4=CC5=C(O4)C=CC(=C5)C6=NCCN6
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=C(C=C3)OC)O
1
CN1C(=C(N=C1N)/C=C/2\C=NC3=C2C=CC(=C3)Br)O
1
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=CC=C(C=C3)F)/N)O
1
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC=CC=C3Cl)N4C=CN=C4
1
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)N5C=CN=C5
1
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
1
C1CCN(C1)CCNC2=NC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
1
CC(C1=NC(=C(O1)N2CCOCC2)CC3=CC=CC=C3)NCCNC4=C5C=CC(=CC5=NC=C4)Cl
1
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)NC(C)CCCN)OC
1
C(CCCC(=O)NO)CCC(=O)NO
1
CCCCCCCO[C@H]1C[C@H](OC[C@H]1OCCCCCCC)OO
1
CC1=NC=C(C=C1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N
1
C1C2=C(C=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)NCN1CC5=CC=CC=C5
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)C6=CC=NC=C6
1
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)N(C)CCCNC(=O)N[C@H](CCCN=C(N)N)C(=O)O)OC
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCN=[N+]=[N-]
1
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F
1
CC1=CC(=C(C=C1)C)NC(=O)CSC2=NC=CN2C3=C(C=C(C=C3)OC)OC
1
C1=CC=C(C(=C1)N=C2N(C(=O)C(=O)S2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=CC(=C3)C(=O)C)NC(=O)CN4CCN(CC4)C
1
C1CN(C2=C1C=CC(=C2)F)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
C1=CC=C2C(=C1)C(=CN2)CCC3=NC4=CC=CC=C4C(=C3)N
1
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)NC5=CC=CC=C5
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC=C(C=C3)Cl)NC(=O)CN4CCCCC4
1
CC1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)F
1
CC(=O)N(CCC(P(=O)(O)O)Cl)O.N.N
1
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC(C)CNC3=CN=C4C=C(C=CC4=C3)Cl)NC5=CC=CC=C5C
1
C1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)F)O
1
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC5=CC(=CC=C5)F)C6=CC=CC=C6
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)C6=CC=CC=C6C(=O)O
1
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F)OC5=CC(=CC=C5)F)C6=CC=CC=C6
1
CC(CCCN)NCCCC(C)NCCCC(C)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C.Cl
1
CC1=CSC2=NC(=C(C(N12)C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)Cl)/C=C/C5=CC=C(C=C5)Cl
1
C[C@@H]1CCC2[C@H]([C@@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC(CCC(=O)OC)C5=CC=C(C=C5)F)C
1
C[C@@H]([C@H](C1=CC(=C(C=C1)Cl)C(F)(F)F)O)NC(C)(C)C
1
C/C=C\1/[C@@H]2CC[C@H](C3[C@]24[C@H](OC1=O)O[C@@](CC3)(OO4)C)C
1
C[C@@H]1CCC2C(=C)[C@H](O[C@H]3[C@@]24C1CC[C@](O3)(OO4)C)O
1
C1CN(CCN1CCCO[N+](=O)[O-])CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O.Cl
1
CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
1
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
1
CC(C)N\1CC(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)N
1
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC
1
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
1
C1C(=NN(C1(C(F)(F)F)O)C2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
1
C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O.[Cl-]
1
CC1CC(CN(C1)C(=O)C2=C(C3=CC=CC=C3S2)Cl)C
1
CC1=NN(C=C1C(=O)NCC(C)(CCOC)O)C
1
CN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3S2
0
C1=CC=C2C(=C1)C(=C(S2)C(=O)NC3=CC=NC=C3)Cl
0
C1COCCN1C(=O)C2=CC3=CC=CC=C3S2
0
C1=CC=C2C(=C1)C(=C(S2)C(=O)NC3=CC=CC=N3)Cl
0
CC1CN(CC(O1)C)C(=O)C2=CC3=CC=CC=C3O2
0
C1CCN(CC1)C(=O)C2=C(C3=CC=CC=C3S2)Cl
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)C
1
CC1CN(CC(N1)C)C(=O)C2=CC3=CC=CC=C3N2
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)Cl
1
CC1CN(CC(N1)C)C(=O)C2=CC3=CC=CC=C3S2
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)OCC4=CC=C(C=C4)OC
1
CC(=O)N1CCN(CC1)C(=O)C2=CC3=CC=CC=C3S2
1
CC1CN(CC(O1)C)C(=O)C2=CC3=CC=CC=C3N2
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)NCC4=CC=CC=C4
1
C1COCCN1C(=O)C2=C(C3=CC=CC=C3S2)Cl
0
CC1CN(CC(N1)C)C(=O)C2=CC3=CC=CC=C3O2
0
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl
0
CCC1=C(SC2=CC=CC=C21)C(=O)N3CC(OC(C3)C)C
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)OCC4=CC=C(C=C4)Cl
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=C(S2)C=C(C=C3)Cl)Cl
1
CC1CN(CC(N1)C)C(=O)C2=C(C3=CC=CC=C3S2)Cl
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=C(S2)C(=C(C=C3)Cl)Cl)Cl
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)OC
1
CC1CN(CC(O1)C)C(=O)C2=CC3=CC=CC=C3S2
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)N
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)O
0
CCN(CC)C(=O)C1=C(C2=CC=CC=C2S1)Cl
0
C1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3S2)Cl
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)OCC4=CC(=C(C=C4)F)F
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)Cl
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
1
CC1CN(CC(O1)C)C(=O)C2=NC3=CC=CC=C3S2
0
CC1CN(CC(O1)C)C(=O)C2=C(C3=CC=CC=C3S2)OCC4=CC=CC=C4
1
CC1CN(CC(O1)C)C(=O)C2=C(C3=C(S2)C=C(C=C3)C)Cl
1