smiles
string
label
int64
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)OC)C3=CC4=CC=CC=C4N=C3N5CCOCC5
1
C1CCN(C1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)C5=CC=CC=C5)C6=CC=CC=C6
1
C=C(C#N)C(C1=C(N=CC(=C1)C2=CC=CC=C2)Cl)O
1
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)C)OC(=O)C
1
CC1=C(C(=O)C(=C(N1)C)Br)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
1
C[N+]1=CC=CC2=C1C3=C(S2)C=CC(=C3)N(C)C
1
C[C@@H]1CC2[C@H](CO[C@]3(CCC(=O)C(=C)CC4[C@H]([C@@H]1OC(=O)C)[C@H]2C3O4)C)C
1
CN(CCOC1=CC=C(C=C1)C(=O)N2C/C(=C\C3=CC=C(C=C3)Cl)/C(=O)/C(=C/C4=CC=C(C=C4)Cl)/C2)C.Cl
1
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC(=O)[C@@]6(C=CC5=O)C)C)CC(=O)OC)C
1
C1CN(CCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C(=O)NCCCC4=NC=CN4
1
C1C(=NN(C1(C(F)(F)F)O)C2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)C5=CC=CC=C5
1
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCO
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)C(C)C
1
CCN(CC)CCCC(C)NC1=CC2=C(C=C1)C=C3C4=CC=CC=C4N=C3N2C
1
CC1=CC=C(C=C1)C(=O)C2=CC3=C(C=CC(=C3)Br)OC2
1
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
1
C1CCC(CC1)N=C(C2=CC=CC=C2OC3=CC=CC=C3)NO
1
CN(C)CCNC1=NC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCCCC4
1
CC1=CC(=NC(=N1)N2CCOCC2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
1
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)OC5=O)C)O)(C)C
1
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)NCCCCCCNC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23)OC
1
CC1=CC2=CC(=CC3=C2C(=N1)C=C(O3)C)OS(=O)(=O)C(F)(F)F
1
CC(C)(C)C1=NC2=C(C=C(C=C2C=C1)OC)N(C)CCCNC(=O)N[C@H](CCCN=C(N)N)C(=O)O
1
C1CN(CCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC(=N4)N5CCOCC5)N6CCN(CC6)C=O
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCN=CC3=C(NC4=C3C=C(C=C4)Cl)O
1
C1CN(CCN1CCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC(=N4)NC5=CC=CC=C5)N6CCOCC6
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F.C(CC(=O)O)C(=O)O
1
CCC[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
1
C1CCN(C1)C2=CC=C(C=C2)C(=O)C3CC3C4=CC=C(C=C4)Cl
1
C1C(=O)N(C(S1)C2=CC=CC=C2)CCNC3=C4C=CC(=CC4=NC=C3)Cl
1
C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)[N+]#[C-])C
1
CC(C)(C)C1CCC2(CC1)CC3(CCCC3)OO2
1
COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C(C=C3)OC)OC2
1
CC(C)(CN)C1=NC(=C(N1)C2=NC(=NC=C2)N)C3=CC(=C(C=C3)Cl)O
1
C1CCN(C1)CCCNC2=NC=C(C=C2)C3=CC(=CC=C3)NC(=O)C4=CC=CC=C4
1
CO/C=C(\C1=CC=CC=C1/C=C/C=C/C2=CC=CC=C2C#N)/C(=O)OC
1
CC(C)C1=NC=C(C(=N1)C2CCC(CC2)CNC(=O)C3=CN=CC=C3)C4=CC=NC=C4
1
CC1=CC(=C(C=C1OCC(=O)NC2CCCCC2)S(=O)(=O)N3CCCC3)Cl
1
C[C@@]12CCC[C@@]3([C@H]1CC[C@]45[C@@]3(CC[C@](C4)(C(=C)C5=O)OC)C)OC2=O
1
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)CN4CCCCC4)C5=CC=CC=C5
1
CCC1=C(C(=NC(=N1)N)N)C2=CC3=C(C=C2)OCO3
1
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)O)OC
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CCC1N)NC(=O)CC2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
C[C@]12CC[C@H]3CCC[C@H]([C@]3([C@H](O1)OC)OO2)CCOC(=O)C4=CC=CC=C4
1
C1=CC=C(C(=C1)N2C(=O)C(=O)N(C2=S)CCNC3=C4C=CC(=CC4=NC=C3)Cl)Cl
1
CC(CCCNC(=O)NC(=O)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2)NC3=C4C(=CC(=C3)OC)C=CC=N4.Cl.Cl
1
C[C@@H]1C2CC[C@@]([C@@H]3[C@H]2C4[C@](CC[C@H](C(=C)CC3O4)O)(OC1=O)C)(C)OC(=O)C
1
COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
1
COC1=C(C(=CC=C1)OC)C(=O)/C=C\C2=CC=C(C=C2)Cl
1
C1=CC2=C(C=C1C(=N)N)OC(=C2)CCCCCC3=CC4=C(O3)C=C(C=C4)C(=N)N
1
CN(C)CCNC1=NC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
C1CCN(C1)C2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
1
CN(C)C1=NC2=CC=CC=C2C(=C1)NC(=O)NC3=CC=CC=C3
1
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
1
CC1=NC2=C(N1C3CCN(CC3)C(=O)CC4=CC(=CC=C4)OC)C=C(C=C2)F
1
CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C
1
C/C(=N\NC(=S)NCCNC1=C2C=CC(=CC2=NC=C1)Cl)/CC(=O)C3=CC=C(C=C3)Br
1
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Br
1
CC1(CC2=C(CN1)C(=CC(=C2C3=CC=C(C=C3)O)OC)OC)C
1
COC1=C(C=C2C=[N+]3CCC4=CC(=C(C=C4C3=CC2=C1)OC)O)OC
1
CCN(CC)CCCCC(CCCCN(CC)CC)OC1=C2C=CC(=CC2=NC=C1)Cl
1
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
1
CC1=CC[C@@]2([C@H]1[C@@H]3[C@@H]([C@H](CC2=C)OC(=O)C)C(=C)C(=O)O3)O
1
C\1NC/C(=C\C2=CC=C(C=C2)Cl)/C(=O)/C1=C/C3=CC=C(C=C3)Cl
1
CC(C)(C)CN1C(=O)C(N=C1N)(C2=CC=CC=C2)C3=CC=CC=C3
1
C1=CC(=CC2=C1C=CN=C2N)OC3=CC=NC=C3
1
CC(=O)/C=C/C1=CC(=C(C=C1)OCC2=CN(N=N2)C3=C4C=CC(=CC4=NC=C3)Cl)OC
1
CN(C)CCCN(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)CCCN(C)C
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)C3=CC(=CC=C3)C(F)(F)F)C(F)(F)F.C(CC(=O)O)C(=O)O
1
C[C@@H]1CCC2C(=C)[C@H](O[C@H]3[C@@]24C1CC[C@](O3)(OO4)C)OO
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CN=C(C=C2)C3=CC=C(C=C3)CN4CCN(CC4)C
1
CCN(CC)CCNC1=NC2=C(S1)C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl
1
COC1=CC=CC(=C1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
1
CNC(=O)CNC1=C2C(=CSC2=NC(=N1)C3=CC=CC=N3)C4=CC=CC=C4
1
CC1=CC=CC=C1C(=O)/C=C/C2=C(C(=CC=C2)OC)OC
1
CCC1=CC=C(C=C1)C(C(C)C)NCC2=NC(=NC(=N2)N(C)C)N
1
CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=NN2)C3=C(C=CC(=C3)Cl)O
1
CC1(CC2=C(CN1)C(=CC=C2)OC)C
1
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)O)OC)O)OC)O
1
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC(=CC=C3)OC(F)(F)F
1
CC(C)(C)N1C(=NN=N1)C(C2=C3C=C(C=CC3=NC=C2)OC)N4CCCCC4
1
C1C(=O)N(C(S1)C2=C(C=CC=C2Cl)Cl)CCNC3=C4C=CC(=CC4=NC=C3)Cl
1
CC1C(CCO1)CN(C2=NC(=NC=C2Br)C#N)NC(=O)C3=CC=C(C=C3)CN4CCN(CC4)C
1
CC1=CC=C(C=C1)NN2C3=C(C(C(=C2N)C#N)C4=C(N=C5C=CC(=CC5=C4)C)Cl)C(=O)CC(C3)(C)C
1
C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)OC(=O)C5=CC=CC=C5)C6=CC=CC=C6
1
COC1=CC=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=S)NC4=CC(=CC=C4)F
1
CCCC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)CCC)C4=CC5=C(C=C4C3)OCO5
1
CC1=CC=C(C=C1)S(=O)(=O)O.C1CC2(CCC1N)OC3(C4CC5CC(C4)CC3C5)OO2
1
CS(=O)(=O)O.C1CC2(CCC1CNCCC(=O)N)OC3(C4CC5CC(C4)CC3C5)OO2
1
C[C@H]1CCC[C@]2(C1=C[C@H](CC2)C(C)(C)N=C=S)C
1
C[N+]1=C2C3=CC=CC=C3SC2=CC4=CC=CC=C41.C(F)(F)(F)S(=O)(=O)[O-]
1
CC1=NN(C(=C1C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4)N)C#N)N5C=CN=C5)C6=CC=CC=C6
1
CC(=C)[C@H]1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)N=C=S)C
1
CC(C)(C)C1=CC(=CC(=C1)C(=O)NC2=CN=CC=C2)C(=O)NC3=CN=CC=C3
1
CC(C)(C)C(=O)CN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)C3=NC=CN=C3
1
CC(C)NCC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F
1
C/C(=N\OCC1=CC=CC=C1/C(=N/OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F
1