smiles
string
label
int64
CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=C(C=C2)CNC=O
0
C1CCC(C1)C2=CC=C(C=C2)OC3=CC=C(C=C3)CN4CCSC4=O
0
CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
0
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4CCN(CC4)C5=CC=CC=C5)O
0
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NC2=[N+](C3=C(C=C(C=C3)Cl)[N+](=C2C#N)[O-])[O-]
0
C1=CC2=C(C=CN=C2C=C1Cl)NCCCOCCOCCOCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
COC1=C(C=C(C=C1)N=C(N)N)OC
0
CC(C)[C@@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
0
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]
0
C1COCCN1CC2=CC=C(C=C2)N3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58
0
C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C(N)N
0
COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23)OC
0
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)CSCCCC4=CC=CC=C4
0
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
0
CC1=CC(=C(C=C1)C)CN2C3=CC=CC=C3N=C2N4CCC(CC4)C(=O)NCC5=CC=CS5
0
CCCCCCCCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
0
COC1=CC=C(C=C1)CN2CC[C@H](C2)N3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58
0
CCCCCCCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
0
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H](OC5=CC(=CC(=C5C4O)O)O)C6=CC=C(C=C6)O)O)O
0
CN(C)C(=O)CN1CC[C@H](C1)N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47
0
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CC=CC=C4)OC(F)(F)F)C(F)(F)F
0
C1=CC=C2C=C(C=CC2=C1)/C=C/C(=O)C3=CC=C(C=C3)O
0
C1N=C(C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CSC(F)F)O)O)N
0
C1=C(C(=C(C(=C1Cl)O)Cl)Cl)SSC2=CC(=C(C(=C2Cl)Cl)O)Cl
0
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC#C)OC)OC
0
C1CC(CCC1N)S(=O)(=O)C2=C(C3=CC=CC=C3C(=C2)O)O
0
CCCC(=O)OC1=CC2=C3C(=C1)C=C(N=C3C=C(O2)C)C
0
C1=NC2=C(N1)C(=O)NC(=N2)N
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(C)C)C(=O)C4=CC=CC=C4
0
CCCCCCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
0
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
CC1=C([C@@](SC1=O)(C)C/C=C(\C)/CCC=C(C)C)O
0
CN1CC[C@]2([C@@H]1[C@H]3[C@@H]([C@H]([C@H]2Br)O)OC(=O)C4=CC5=C(C=C34)OCO5)O
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1=CC=CC=C1)O
0
COC1=CC2=C(C=CN=C2C=C1)C(C3=NNN=N3)N4CCOCC4
0
CC(C)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=O
0
CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21
0
CSC1=CC=C(C=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
0
CC(C)C[C@H]1C(=O)N(C2(N1)CCCCCC2)CCCC(C)NC3=C4C(=CC(=C3)OC)C=CC=N4
0
CC1=C(C(=O)C(=C(N1)C)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)CN4CCCC4
0
CN(C)CCN(C)C(=O)NC(C1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
0
CC(C)(CO)[C@H](C(=O)NCC(=O)NCCCSC)O
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC=C(C=C5)OC(F)F)NC6=CC=CC=C46)CC7=CC=CC=C7
0
C1CSCN(C1=O)CCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1CNCCC1N(CC#N)C(=O)OCC2=CC=CC=C2
0
CC1C(=C(C(=O)S1)C)OCCCCCCN2C3=CC=CC=C3C(=O)C2=O
0
C1CCC(CC1)N(CC2=CC3=C(C=C2)OCO3)C4=NC(=NC(=N4)N5CCOCC5)C#N
0
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
0
CC/C=C/[C@H](CC)C[C@@]1(C=C([C@@H](OO1)CC(=O)OC)CC)CC
0
C1CC[C@H]([C@H](C1)C(=O)N[C@@H](CCC2=CC=CC=C2)C(=O)CO)NC(=O)OCC3=CC=CC=C3
0
CC1=C2CC3=C(C=CC(=C3)C(=O)OC([C@@H](CC[C@]4([C@@H](O4)C[C@@]2([C@H](CC1)Br)C)C)Br)(C)C)O
0
CC(CCCN1C(=O)[C@@H](N(C1(C)C)C(=O)CN)CCSC)NC2=C3C(=CC(=C2)OC)C=CC=N3
0
COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC
0
CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC(=C2)Cl)Cl
0
CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
0
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2
0
C/C/1=C\CCC(=C)[C@H](C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC1)C)O
0
CC1=CC(=C(C(=C1C)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC)C)C
0
CC(=O)SCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3
0
CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2
0
CN1C2=C(C=CC3=C2C=CC=N3)C4=CC=CC=C4C1=O
0
CC1=CC2=NC(=C(C=C2C=C1)/C=C(\C)/C(=O)C3=CC(=CC=C3)Br)Cl
0
CNC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)Cl
0
C1=CC(=CC=C1NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl)F
0
CCC(CO)N
0
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3[N+](=O)[O-]
0
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)N)O
0
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3F
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=C(C=C(C=C4)Cl)Cl)O
0
C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC
0
CC1(CC2=C(C(=O)C1)S(=O)(=O)C3=C(N2)C=CC(=C3)Cl)C
0
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
0
C[C@]1(C=C2C(=O)C(C(=O)C([C@]2(OO1)OC)(C)C)(C)C)CO
0
CCCCCC[N+]1(CCCC1)C.[Br-]
0
C[C@@]12CCC(=O)C(=C1C(=O)C(=O)C3=CC4=C(C=CC(=C4C=C23)O)O)C=NCC(=O)OC
0
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)C4=CN=CC=C4)C(=O)C5=CC=CC=C5
0
CN1CCC2C3[C@@H]1C[C@H](C[C@@H](N3C4=CC=CC=C24)O)C5=CCOC5=O
0
C1=CC=C2C(=C1)C=CC3=NC4=CC=CC=C4N=C32
0
CCCNP1(=S)OCC2=CC=CC=C2O1
0
C1=CC=C2C(=C1)C=C(C(=N2)Cl)/C=C/C(=O)C3=CC=CC=N3
0
CC(=O)C1=CC=C(C=C1)NC(=O)NN2C(=O)C=C3C=C4C(=CC3=C2C5=CC=C(C=C5)OC)OCO4
0
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CC=CC=C4)C(=O)C5=CC=CC=C5
0
CC1=C2CCN=CC2=C(C3=C1NC4=CC=CC=C43)C
0
CN1C2=C(C=C(C=C2)C(F)(F)F)C=C3C1=NC4=C3C=C(C=C4)C#N
0
CN(CC1=CC=C(C=C1)CN)CC2=CC=C(C=C2)Cl
0
C1C[C@H]2C3=C(C[C@@H](N2C(=O)C1)COCC4=CC=CC=C4)C5=CC=CC=C5N3CC6=CC=CC=C6
0
CC1=C(C=CC(=C1)CN2CCOC3=C(C2)C=C(C=C3)C(C)(CN(C)C)O)OC
0
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=CC(=CC(=C5)Cl)Cl)O
0
CC1=CC2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3
0
CC1=CC(=C2C(=C1)C(=NC(=N2)NC3=NC(C=C(N3)C)(C)C)C)C
0
C1N2COOCN(COO1)COOC2
0
CCN1C2=C(C=C(C=C2)N=C3C(=C(CS3)O)C(=O)OCC)C4=CC=CC=C41
0
CN1C2=CC=CC=C2C3=C1[C@H]4CCCC(=O)N4[C@@H](C3)COC
0
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)CCCCC(=O)O)CCCCC(=O)O
0
CC1=C2C(=CC=C1)[C@@H]3[C@H](C[S@@]2=O)[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
0
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
0
COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)N
0