smiles
string
label
int64
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCCCCCCNC3=CN=C4C=C(C=CC4=C3)Cl)NC5=CC=CC=C5
1
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=C(C=C4)Cl)/C(=N/O)/C3)C5=CC=C(C=C5)Cl
1
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N
1
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=CC(=C(C=C3)Cl)Cl
1
CCN(CC)CCC(C)CC1=CC(=C2C=CC=NC2=C1O)Cl
1
CCCCCCCNC1=CC=C(C=C1)C(=O)C2CC2C3=CC=C(C=C3)Cl
1
C[C@H](C1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)O
1
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCCCCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCOCCOC3=NC(=NC(=C3)N)N
1
C1CN=C(N1)NC2=CC3=C(CC4=C(C3)C=CC(=C4)NC5=NCCN5)C=C2
1
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)S(=O)(=O)CC6=CC=CC=C6
1
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2
1
CN1C2=C(C=C(C=C2)Cl)C(=NCCN3CCOCC3)C4=C1NC5=CC=CC=C54
1
C1CC2(C=CC(=O)C=C2)O[C@@]13CC(C[C@@]4(O3)CCC5(O4)C=CC(=O)C=C5)O
1
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC#N
1
CN1C2=CC=CC=C2C=C3C1=C4C=C(C=CC4=N3)[N+](=O)[O-]
1
CCC(C)C1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)O
1
CCN1CCN(CC1)C2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC#C
1
CC1=CC(=NC(=N1)NCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Cl
1
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CNC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(N=C3)C(=O)N(C)C4=CC=C(C=C4)C#N
1
C1CN(C2=C1C=CC=C2F)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
C1=CC(=CC=C1N)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
CC(CCCNC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](CCCCN)N)NC1=C2C(=CC(=C1)OC)C=CC=N2
1
CC(C)(C)N=C(NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)CN2C3=CC(=C(C=C3)Cl)Cl
1
C1=CC(=CC=C1CN2C=NC=N2)C(=O)N(CCC(C3=CC(=C(C=C3)Cl)Cl)P(=O)(O)O)O
1
C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)O
1
CC1=CC(=NC(=N1)N2CCCCC2)NCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(C3CCCC3)C4=NC(=NC=C4Br)C#N
1
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CN(N=N3)CCCCCCCC(=O)NO
1
CC(C)CC(C(=O)NO)C(=O)N(CCCN1CCN(CC1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CC(C)C
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)NC(=O)C4=CC(=CC=C4)Cl
1
COC1=CC=CC(=C1)/C=C/C(=O)C2=CC3=CC=CC=C3OC2=O
1
C[C@@H]1CCC2[C@]3(CO3)[C@H](O[C@H]4[C@@]25C1CC[C@](O4)(OO5)C)OO
1
C1CCN(CC1)C2=NC=CC(=N2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1=CC(=C(C(=C1)Cl)CCNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)Cl
1
CC1=CC(=NO1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C)C
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC3=C(O2)C(=CC=C3)CN4CCN(CC4)C
1
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=NC(=CS2)CN)CC3=CC=CC=C3
1
CCOC(=O)C[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O[C@@H]2[C@@H](C3CC[C@H]([C@H]4[C@]35[C@H](O2)O[C@@](CC4)(OO5)C)C)C
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(C3CCCCC3)C4=NC(=NC=C4Br)C#N
1
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC=C(C=C2)Cl)/Cl
1
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)NCCOCCOCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC(=CC=C3)Cl)N4C=CN=C4
1
CN1CC2CCC1C(C2)CNC3=C4C=CC(=CC4=NC=C3)Cl
1
CNC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42
1
COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC(=CC=C4)F
1
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=C(C=C(C=C3)Cl)Cl
1
C1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)Br)O
1
CC(C)(CCCN)NC1=CC(=NC2=C1N=CC=C2)OC
1
COC1=NC(=CN=N1)C2=CN=NC(=N2)SC
1
CCOC(CN=C(N)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=NCC(OCC)OCC)N)OCC
1
CC1=NC2=C(S1)C=CC(=C2)C3=C(N=CC(=C3)C4=CC=C(C=C4)S(=O)(=O)C)N
1
CC1=CC2=CC(=O)C=C3C2=C(N1C4=CC=CC=C4)C=C(O3)C
1
CCCCOC(=O)OCOP(=O)(C(CCC(=O)N(C)O)C1=CC(=C(C=C1)F)F)OCOC(=O)OCCCC
1
CCN(CC)CCCC(CCCN(CC)CC)OC1=C2C=CC(=CC2=NC=C1)Cl
1
C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C
1
CCCCCNCC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
C1CC2COC(C1)OO2
1
CC1=CC(=NC(=N1)Cl)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
1
CS(=O)(=O)C1=CC=CC(=C1)C2=CC3=C(NC=C3C4=CC=C(C=C4)CCC(=O)O)N=C2
1
C[C@@H]1CC[C@H]/2[C@@H]1C[C@@]3(CC=C([C@H]3C/C=C2/C(=O)O)[C@@H](C)[C@@H]4C(OC(O4)(C)C)/C=C(\C)/C(=O)O)C
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CSC2=CC=CC=N2)O
1
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)F
1
C1=CC=C2C(=C1)N=C3C=C(C4=C(C3=N2)C=CC(=C4)Br)C5=C(C=CC6=C5C=CC(=C6)Br)O
1
CN(C)CCNC(=O)C(=O)NCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
COC1=CC2=C(CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F)C=C1
1
CN(C)S(=O)(=O)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
1
C[C@@H]1CC[C@H]2[C@H](CO[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)COS(=O)(=O)C5=CC=C(C=C5)C
1
COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C(=C23)N)OC)OC)OC.[Cl-]
1
CC1=CN=C(N1)CCNC(=O)C2=CC(=CS2)C3=CC=C(C=C3)Cl
1
C1=CC=C(C(=C1)CN=[N+]=[N-])NC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC(=CC=C3)Cl)NC(=O)CN4CCN(CC4)C
1
C1=CC=C2C(=C1)C(=CC(=C2O)S(=O)(=O)C3=CC=C(C=C3)Cl)O
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC(=CC(=C4)F)F
1
C1CCC(C1)[C@H]2C=C[C@H](OO2)C3CCCC3
1
CCN(CC)CCNC1=NC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCN
1
CCOC(=O)C2=C(NC1=CC=C(C=C1)C(F)(F)F)OCC2=O
1
CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)NCCO)C
1
CC(C)(C)N\1CC(=O)N/C1=N\C(=NC2=CC(=C(C=C2)Cl)Cl)N
1
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CNC(=O)C1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N
1
CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C(N=C3C=C2)C)NC(=O)C4=CC=CC=C4Cl)Cl
1
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCCC3=CC4=C(O3)C=C(C=C4)C(=N)N
1
C1C(N(N=C1C2=CC=C(C=C2)O)C(=O)C3=CN=CC=C3)C4=CC(=CC=C4)Br
1
CCC(C1=CC=CC=C1)C2=NN3C(=NN=C3S2)C4=CC=CS4
1
COC1=C(C=CC(=C1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N)O
1
CCCCNC(=S)NCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
C1=CC=C2C(=C1)C(=CC(=C2O)S(=O)(=O)C3=C(C=C(C=C3)N)Cl)O
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC(=CC=C3)OC)OC.C(CC(=O)O)C(=O)O
1
COC1=CC2=C(C=C1)N=C(C3=CC=CN32)NCCCNCCCNC4=NC5=C(C=C(C=C5)OC)N6C4=CC=C6
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNC3=NC(=NC(=C3)N)N
1
CCOC(=O)C1=NN([C@@H]2N1C3=CC=CC=C3N4[C@]2(N(N=C4C(=O)OCC)C5=CC=C(C=C5)Cl)C)C6=CC=C(C=C6)Cl
1
COC1=CC=C(C=C1)C=C2C(=O)N(C(=N)S2)C3=CC=CC=C3OC
1
C=CCN=C1N(C(=O)C(=O)S1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
C1=CC=C(C=C1)COC2=CC(=C(C=C2)C3=NC(=NC(=C3)C4=CC=CC=C4Cl)N)O
1
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=C(C2=O)C(=CC=C3)F
1
C1C2=C(CC3=C1C=C(C=C3)N=C(N)N)C=C(C=C2)N=C(N)N
1