smiles
string
label
int64
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CCO
1
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC=C(C=C4)Cl)O
1
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCNC(=O)OC(C)(C)C)OC)C3=CC(=CC=C3)C(F)(F)F)C(F)(F)F
1
COC1=CC=CC=C1C2=CN(N=N2)CCCCCC(=O)NO
1
C[C@@H]1CC[C@H](CC12OOC3(C[C@@H](CC[C@H]3C)C(=O)C)OO2)C(=O)C
1
C1=COC(=C1)C2NC(=NCCCOC3=CC=C(C=C3)Cl)NC(=N2)N.Cl
1
CCN(CC)CCCCCOC1=C2C=CC(=CC2=NC=C1)Cl
1
C[C@@H]1CC[C@H](CC12OOC3(C[C@@H](CC[C@H]3C)C(C)N)OO2)C(C)N
1
C1CN(C2=C1C=C(C=C2)F)C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)OC(F)(F)F
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CC4=C(C=C(C=C4)Cl)Cl
1
CC1=CC(=NC(=N1)NC2=CC(=CC(=C2)OC)OC)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
1
COC1=C(C=C(C=C1)C2N(C(=O)CS2)CCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
1
CN1C=CN=C1CN2CC[C@H](C2)N3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58
1
C1CC2(CCC1CC(=O)N=C(N)N)OC3(C4CC5CC(C4)CC3C5)OO2
1
CC1=C2C(=C(C=C1)C3=C(N=CC(=C3)C4=CC=C(C=C4)S(=O)(=O)C)N)C=CC=N2
1
CCCC1(CC2(C3CC4CC(C3)CC2C4)OO1)CCC
1
CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=CC=C4)F)Cl
1
C/C(=N\N=C(\CC(C1=CC=CC2=CC=CC=C21)O)/N)/C3=CC=C(C=C3)F
1
CC(C)CC(=O)C1=C2C(=C(C(=C1O)C=O)O)C[C@H]3CC[C@H]4[C@@H]([C@]3(O2)C)C4(C)C
1
C[C@@]1(CCC2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2(C1)O)(C)C)O)C)C=C
1
CCCN1CCN(CC1)CC2=CC=C(C=C2)CC(=O)NN(CC(C)C)C3=NC(=NC=C3Cl)C#N
1
CC1=CC(=NC(=N1)NCCNC2=C3C=CC(=CC3=NC=C2)Cl)N4CCOCC4
1
CCCCCCCCCCOC(=O)C[C@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
1
CCC1=C(C(=O)C=CN1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O
1
CC1=NN(C(=C1C2CC(=NN2C3=CC=C(C=C3)Br)C4=CC=C(C=C4)F)OC5=CC=C(C=C5)F)C6=CC=CC=C6
1
CC1=CC(=NC(=N1)NCCCCCO)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC(C)N=C(C1=CC2=C(C=C1)OC(=C2)CCCCCC3=CC4=C(O3)C=CC(=C4)C(=NC(C)C)N)N
1
CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NN(CCC3CCCC3)C4=NC(=NC=C4Br)C#N
1
COC1=CC=CC2=C1N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCN3)O
1
CC(C)(C)NCC1=C(C=C(C=C1NC2=C3C=CC(=CC3=NC=C2)Cl)O)C4=CC=C(C=C4)C(F)(F)F
1
CN(CCCNC1=NC2=CC=CC=C2N3C1=CC=C3)CCCNC4=NC5=CC=CC=C5N6C4=CC=C6
1
C1CCC(CC1)C(=O)CN(CCNC2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=NC=C4
1
C/C=C/1\CN2CCC3C([C@@H]2C[C@@H]1CC4=NCCC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
1
CC(C1=NC(=C(O1)N2CCOCC2)CC3=CC=CC=C3)NCCCCCCNC4=C5C=CC(=CC5=NC=C4)Cl
1
COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC(=CC=C3)[N+](=O)[O-])/C=C/C4=CC(=C(C=C4)O)OC)O
1
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O.OP(=O)(O)O
1
C1CCN(C1)C(=O)N2CCC3(CC2)OC4(C5CC6CC(C5)CC4C6)OO3
1
C1=CC(=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F)C(F)(F)F
1
CCN(CC)CCNC1=CC(=C(C2=NC3=CC=CC=C3N12)C#N)C4=CC=C(C=C4)C(F)(F)F
1
COC(=O)C1=NC(=C(C=C1)C(C(=C)C#N)O)Cl
1
C1=CC(=CN=C1)C2=CN(N=N2)CCCCCCCC(=O)NO
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=C(C(=O)C3=O)NCCNC4=C5C=CC(=CC5=NC=C4)Cl
1
C1CC2(CCC1CNC(=O)CNC=O)OC3(C4CC5CC(C4)CC3C5)OO2
1
CC1=CC=C(C=C1)S(=O)(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
1
CC1=CC(=CC(=C1O)C=NCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC(=C(C(=C4)OC)OC)OC
1
COC1=CC2=C(C=C1)C=C(C=C2)C3=CN(N=N3)CCCCCCC(=O)NO
1
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
1
CC1=C2C(=NN=C(C2=NN1C3=CC=CC=C3)Cl)C
1
CC1=C(N=C(S1)NC(=O)CS(=O)(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)OC
1
C1CCN(CC1)CCNC2=C3C(=C4C=CC=CC4=C3N=O)C5=C(N2)C=CC(=C5)Cl
1
CCCCC1=CC=C(C=C1)C2=NC(=CO2)CNC3CCCCCC3
1
CC1=CC=CC=C1NC2=NC(=NC(=N2)NCCNC3=CN=C4C=C(C=CC4=C3)Cl)NC5=CC=CC=C5C
1
CN(C)CCCN=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CN=CC=C5
1
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=C(C=CC(=C3)Cl)Cl
1
COC(=O)CCCC#CC#CCCCCCCCCCCCC1=CC=CO1
1
CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)F)C(=O)OCC
1
CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCN(CC3)CCNC4=C5C=CC(=CC5=NC=C4)Cl)NC6CCCCC6
1
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CC=C(C=C2)OCCN3CCOCC3
1
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC3=NNN=C3
1
C1CCN(CC1)C23CCNC(C(C2)C4=CC(=C(C=C4)Cl)Cl)C(C3)C5=CC(=C(C=C5)Cl)Cl
1
COC(=O)CC1CCC(OO1)(CCCCCOC(=O)NCCCC[C@@H]2CCC3C2NC(=O)N3)OC
1
CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OC)OC)Cl
1
C1COCCN1CC2=C(C=CC(=C2O)/C=N/NC(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)O
1
C(C(C(=O)O)N)P(=O)(O)O
1
C1=CC2=C(C=C1F)NC(=N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
1
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl
1
CCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O
1
CN(C1=CC=C(C=C1)C#N)C(=O)C2=CN3C(=CN=C3C=N2)C4=CC=C(C=C4)C(F)(F)F
1
COC1=CC2=C(C=C1)N=C(C3=CC=CN32)NCCCN4CCN(CC4)CCCNC5=NC6=C(C=C(C=C6)OC)N7C5=CC=C7
1
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CN(N=N3)CCCCCCCCC(=O)NO
1
C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
1
CC1(C=C2C(=O)C(C(=O)C([C@]2(OO1)OC)(C)C)(C)C)C
1
CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)CCCC4=CC=CC=C4
1
C1CC2=C(C1)C=C(C=C2)N=C(N)N
1
CC1(N=C(N=C(N1OCCC2=CC(=C(C=C2)Cl)Cl)N)N)C
1
CS(=O)(=O)O.C1CC2(CCC1CON)OC3(C4CC5CC(C4)CC3C5)OO2
1
CCN(CC)CCNC(=O)C(=O)NCCCNC1=C2C=CC(=CC2=NC=C1)Cl
1
CC1(N=C(N=C(N1OCCCOC2=C(C(=CC(=C2)F)F)F)N)N)C.Cl
1
C1CCN(CC1)CCNC2=NC3=C(C=C(C=C3)Cl)C4=C2C(=O)C5=CC=CC=C54
1
CN(CCCNC1=NC2=C(C=C(C=C2)OC)N3C1=CC=C3)CCCNC4=NC5=C(C=C(C=C5)OC)N6C4=CC=C6
1
C1C(=NN(C1(C(F)(F)F)O)C2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=CC=C4
1
COC1=CC(=CC(=C1)C(=O)NCCCNC2=NC3=CC=CC=C3N2)OC
1
CC(C)(C)C1=C2C(=CC=C1)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCN3)O
1
C1CCN(CC1)C(C2=CC(=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)C5=NNN=N5
1
CCCC(CCCC[C@@H]1CCC[C@H]2[C@@H]1C[C@@H]([C@H](N2)C)O)O
1
C1=CC2=C(C=CN=C2C=C1Cl)NCCCCNC3=NC(=NC(=C3)N)N
1
C1CC2(CCC1CC(=O)N3CCN(CC3)C=O)OC4(C5CC6CC(C5)CC4C6)OO2
1
CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC(=CC=C4)C(F)(F)F
1
CC1=CC(=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NC3=NC4=CC=CC=C4N3)C
1
CC(=C)C(CC1=C(C=CC(=C1)C(=O)OC)O)O
1
CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)C3=C(C=C(C=C3)OCC4=CC=CC=C4)O
1
CC(C)N\1C(=O)C(=O)N/C1=N\C(=NCC(C)(C)C)NC2=CC(=C(C=C2)Cl)Cl
1
CC1=NC2=NC=NN2C(=C1)NC3=CC4=CC5=CC=CC=C5C=C4C=C3
1
CC1=CC(=NC(=N1)NCCCO)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
1
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC=C(C=C4)C(=O)N
1
CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
1
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CCN(CC2)CC3=CC=CC=C3)O
1
CC(C)CN(C1=NC(=NC=C1Cl)C#N)N(CCCN2CCN(CC2)C)C(=O)CC3=CC=CC=C3
1