smiles
string
label
int64
C1/C(=C\C2=CC=C(C=C2)OCCCCN3C=NC=C3)/C(=O)/C(=C/C4=CC=C(C=C4)OCCCCN5C=NC=C5)/C1
0
COC1=C(C(=CC=C1)OC)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
0
C1=CC=C(C=C1)C[N+]2=CN(N=C2)CC(=O)C3=CC=CC=C3.[Br-]
0
C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=CC5=C(C=CC(=C5C=C43)O)O)(OC2)O)C
0
COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O.C(=O)(C(F)(F)F)O
0
CC1=CC2=CC(=O)C=C3C2=C(N1C)C=C(O3)C
0
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)COC(=O)[C@]4([C@@H](C=CC(=O)[C@@H]4O)O)O)O)O)O
0
C1=CC(=CC=C1C2=CC(=C(C=C2)C3=CC=C(C=C3)C(=N)N)C(F)(F)F)C(=N)N
0
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
0
C1=CC=C2C(=C1)C=C(C(=N2)Cl)/C=C/C(=O)C3=CC=C(C=C3)Cl
0
CN1CCN(CC1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
CCCCCNP(=S)(OCC)OC1=CC=C(C=C1)C(F)(F)F
0
COC1=CC2=C(C=C1)[S@@](=O)C[C@H]3[C@@H]2O[C@@H]([C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6
0
C1CC1CN(CCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)CCC(=O)O
0
C1CCC2(CC1)OOC(OO2)C3=CC=C(C=C3)Br
0
CCCCOC1=C(C(=O)C1=O)NCCCNC2=C3C(=CC(=C2)OC)C=CC=N3
0
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
0
C1=CC=C2C(=C1)/C(=C\C3=C(C=CC=C3Cl)Cl)/C(=O)N2
0
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O
0
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2)OC
0
C1=CC=C(C=C1)CNCCCNCCCCCCCCNCCCN.Cl.Cl.Cl.Cl
0
CC1=CC2=C(C=C1)N(C(=O)C2=O)CC3=CN=NN3CCNC4=C5C=CC(=CC5=NC=C4)Cl
0
CCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
0
C1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)O
0
COC1=C(OC2=C(C1=O)C=C(C=C2)N)C3=CC=C(C=C3)F
0
CN1C(=CC(=N1)C(F)(F)F)OCC(CO)NCC2=CC3=CC=CC=C3N=C2
0
CCOC(C1=CC=NC2=CC=CC=C12)C(=O)NC3=C(C=CC(=C3)Cl)Cl
0
CC(=O)O[C@H]1C=C2CCN([C@H]2[C@H]3[C@@H]1OC(=O)C4=CC5=C(C=C34)OCO5)C
0
COC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC4=CC=CC=C42)N)NS(=O)(=O)C
0
C1CN(CCN1CCCNCC2=CC=C(C=C2)C(=O)C3=CC(=CC=C3)Cl)CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C=C\C(=O)O
0
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\C4CO4)/C(=O)OC)CO3)(C)C
0
CN1CCN(CC1)/N=C/2\C3=CC=CC=C3C4=C2C(=NC5=C4C=C(C=C5)Cl)OC.Cl
0
CCCCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N/N=C(\C)/C4=CC(=CC=C4)NC(=O)C(C)(C)C
0
CC1(CC2=C(C(=O)C1)S(=O)(=O)C3=C(N2)C=CC(=C3)F)C
0
C1[C@H](OCP(=O)(O1)O)CN2CNC3=C2N=C(NC3=O)N
0
C1=CC2=C(C3=C(N2)C=CC(=C3)O)N=C1
0
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H]3[C@]4(C=C[C@@]2(OO4)C)[C@H](C(=O)O3)C)O
0
C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N=C(N)N.Cl
0
C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2CCCO)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O
0
CCCOC(=O)C[C@H]1C[C@@H](C[C@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
0
C1COCCN1C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
CC[N+](C)(CC)CC1=C(C=CC(=C1)N=C2C=CN(C(=C2)C)C)O.I.[I-]
0
CC1=NC(=CC(=N1)NCCCN2C=CN=C2)C3=CN=CC(=C3)C4=CC=C(C=C4)OC
0
CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1=C(NC2=C1C=CC(=C2)Cl)O
0
C1=CC=C2C(=C1)/C(=C(\C#N)/C(=O)N)/C(=O)N2
0
CC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
0
CN1C2=CC=CC=C2C=C3C1=NC4=C3C=C(C=C4)Cl
0
CC1=C2C(C3(C4=C(C=CC(=C4)Cl)N(C3=O)CCCCCCO2)O)(SC1=O)C
0
CCN(CC)CCCCOC1=C2C(=C(C=C1)Cl)C=CC=N2
0
CCCCCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)[O-]
0
C1CCN(CC1)C2=CC=C(C=C2)N=C(N)N
0
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C
0
CC[C@@H]1C[C@@](OO[C@@H]1[C@@H](CO)O)(C)CC(CC)CC
0
CC(C)N1COC[C@H]([C@H]1C2=CC=CC=C2)OCC3=CC=CC=C3
0
C1CC1(CNC2=NC3=CC=CC=C3N2)CNC(=O)C4=CC(=CC(=C4)Cl)Cl
0
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
0
CCC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OC)OC
0
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
0
C1CCC(CC1)N2[C@@H]([C@@H](C2=O)N3C=C(N=N3)C4=CC=CC=C4)/C=C/C5=CC=CC=C5
0
COC1=C(C=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)F)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
0
C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C(=O)/C=C/C3=CC=CS3
0
COC1=CC2=C(C=C1)[S@](=O)C[C@H]3[C@@H]2O[C@@H]([C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6
0
CCCN1COC[C@H]([C@H]1C2=CC=CC=C2)OC3=CC=CC=C3
0
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
0
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O
0
C1C(CC(=O)C2=C1NC3=C(S2(=O)=O)C=C(C=C3)Cl)C4=CC=C(C=C4)Cl
0
C1=CC(=C(C(=C1)O)O)C(=O)NO
0
C1C(=O)N(C(S1)C2=CC=C(C=C2)Cl)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CC1=CC2=CC(=C(N=C2C=C1)Cl)/C=C/C(=O)C3=CC=C(C=C3)Br
0
C1=CC=C2C(=C1)/C(=C/C(=O)C3=CC=C(C=C3)F)/C(=O)N2
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CO
0
C1CN(CCN1C=O)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CF.Cl
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)F
0
CN(CC1=CC=CC=C1)CC2=CC=C(C=C2)CNC=O
0
CC(=O)NC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)C(F)(F)F
0
CC1=CC(=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC)C
0
CCN(CC)CC(COCC1=CC=CC=C1)O
0
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC(=O)C5=CC=CC=C5)O)O)O)C=CC=C3O
0
CC(C)C1=C2C(=C3C=CC=CC3=N2)N(C4=CC=CC=C41)C
0
C1=CC(=CC=C1N2C(=C(N=N2)CS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)I)S(=O)(=O)N
0
CCOC(=O)O[C@H]1C=C2CCN([C@H]2[C@H]3[C@@H]1OC(=O)C4=CC5=C(C=C34)OCO5)C
0
CC(C)C(=O)[C@@H]1C(=O)[C@]2(/C(=C\C=C(C)C)/OC(=O)[C@]2(C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O
0
CC1=CC(=CC=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=C(C=CC=C5Cl)Cl)O
0
CC(=C(C)C1=C(C=CC(=C1OC)C2(COC3=CC(=CC(=C3C2=O)O)O)O)OC)C
0
C1CC(CCC1NC2=NN3C(=NC=C3C4=CC=C(C=C4)C#N)C=C2)O
0
C1CN(CCN1CCC(=O)N/N=C/C2=CC=C(C=C2)Cl)C3=C4C=CC(=CC4=NC=C3)Cl
0
CCN(CC)CCN1C=CC(=O)C(=C1C)O
0
CC(C)C/C=C/C[C@H]1CC[C@@H]2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
0
CCCNC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)[C@H](C[C@@](C3)(C)O)O)O
0
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
0
CCCCC1(C[C@@]2(CCO[C@@H]2OO1)C)C
0
CCC(=O)O/N=C/1\C2=CC=CC=C2C3=C1C(=NC4=C3C=C(C=C4)Cl)N5CCN(CC5)C6=CC=CC=N6
0
C1=CC=C2C=C(C=CC2=C1)C3=NC(=NC4=CC=CC=C43)C(Cl)(Cl)Cl
0
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=C(C=CC(=C3)F)F
0
COC1=CC(=C(C=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)OC
0
CC(C)(C)OC(=O)NCCCCN1C=CC(=O)NC1=O
0
CO[C@H]1C[C@H]2[C@@]3(C=C1)/C(=N/O)/CN2CC4=CC5=C(C=C34)OCO5
0