smiles
string
label
int64
COC(=O)C1=NN(C2N1C3=CC=CC=C3N4C2N(N=C4C(=O)OC)C5=CC=CC=C5)C6=CC=CC=C6
0
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)CC(=O)O)CC(=O)O
0
C1CCC(CC1)NC(=S)N/N=C/C2=CC=CO2
0
CCCCC[C@H]1[C@H]([C@@H]([C@H](OO1)CC(=O)OCC)Br)Br
0
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
0
CN(CC1=CC=C(C=C1)OC)CC2=CC=CC(=C2)CNC=O
0
CN(CCCCC1=CC=CC=C1)CCC(O)(P(=O)(O)O)P(=O)(O)O
0
C(CCCCCC(=O)NC(CCCCN)C(=O)O)CCCCCNC(=O)C(CCCCN)N
0
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C)O
0
CCOC(C1=CC(=C(C=C1)Cl)Cl)C(=O)NC2=CC=CC3=C2N=CC=C3
0
CN1C2=C(C=CC3=C2C=CN=C3)C4=CC=CC=C4C1=O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
0
CC1=NC2=C(S1)C=C(C=C2)NC=C3C(=O)OC(OC3=O)(C)C
0
CC(C)(C)C(=O)NC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CCN(CC3)C)C(=O)C4=CC=CC=C4
0
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)OC)OC
0
CCN(CC)CCC(C)COC1=C(C=C(C2=C1N=CC=C2)I)I
0
CCC1=CC=CC=C1[C@H]2C[C@@]3(CCO[C@@H]3OO2)C
0
C1C(=O)N(C(S1)C2=CC=C(C=C2)Cl)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
C1=CC(=CC=C1F)S(=O)(=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1=CC(=CC=C1)OC)O
0
CN(CCC1=CC=CC=C1)CCC(O)(P(=O)(O)O)P(=O)(O)O
0
C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)F)F)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl
0
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC3=NC=CS3
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC#C)OC
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O
0
C1=CC(=CC=C1C2=CC=C(C=C2)C(=N)N)C3=CC=C(C=C3)C(=N)N
0
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CC4=CNC5=CC=CC=C54)N)OC
0
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
0
COC1=CC(=CC=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
CC1=C(C(CCC1)(C)C)CC[C@@]2(CC[C@@H](OO2)[C@@H](C)C(=O)O)C
0
C1=CC=C(C=C1)[C@@H]([C@H](C(=O)NCC2=CN(N=N2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl)O)NC(=O)C5=CC=CC=C5
0
CN1C2=C(C=C(C=C2)Cl)C=C3C1=NC4=CC=CC=C43
0
CCCC[C@@]1([C@H](CC(OO1)(C)C)C(=O)OC)OC
0
CC(C)C1=NC=C(N1)CC(C(=O)O)N
0
C1CN(C[C@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47)CC8=CC=CC=C8
0
CCNCCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
0
C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)F)F)NC(=O)NC3=CC=C(C=C3)Cl
0
C1=CC=C(C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
0
CC1=C(C(=O)C(=C(N1)C)Cl)Cl
0
COC(=O)C1[C@@H](N([C@@H](C(C1=O)C(=O)OC)C2=CC=CC=N2)CC3=CC=CC=C3)C4=CC=CC=N4
0
COC1=CC(=CC(=C1OC)OC)/C=C(/S(=O)(=O)C2=CC=CC=C2)\Cl
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=C4C=C(C=C7)F)CC8=CC=CC=C8
0
CN(CCN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36)CC7=CC=CC=C7
0
C1=CC(=CC=C1C(=O)/C=C/C2=CC(=C(C=C2)Cl)Cl)O
0
COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)Cl)Cl)OC
0
CC1(C(CC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)Br)C
0
C1=CC=C2C(=C1)/C(=C\C3=CC=C(C=C3)Cl)/C(=O)N2
0
C1=CC=C2C(=C1)C=C(C=N2)C3=CC=C(C=C3)/C=C\4/C(=O)C5=CC=CC=C5O4
0
CCCCCCN1C(=O)C2[C@H]3CC[C@@H](C2C1=O)O3
0
C/C/1=C\C[C@]2([C@H](CC[C@]3([C@@H](O3)CC1)C)C(=CC2=O)C(C)C)C
0
CC1=C2C(=NC=C1C3=CC=CC=C3)C4=CC=CC=C4N2
0
C1CCN(C1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=CC=C3)O
0
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@H]2C(=O)C=C(C3=C)CCO)(C)C
0
C1CSC(N(C1=O)CCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl
0
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3Cl
0
CN(C)C1=CC=CC2=C1C=CC(=C2)S(=O)(=O)NCCN3C4C5C6CC7C5C3(C8C7C6C84)O
0
CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)[N+](=O)[O-])C
0
C1C(=O)N(CS1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1[C@@H]([C@H](OC2=C1C3=C4C(=C2)OC5=CC(=O)C(=CC5=C4C=C(O3)O)O)C6=CC(=C(C=C6)O)O)O
0
COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4CN)F)C(=O)C(CN2C5=C(C=C(C=C5)F)F)C(=O)O
0
C1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=CC=N3)O
0
COC1=CC=C(C=C1)C2=CC(NC(=S)N2)C3=CC(=C(C=C3)OC)OC
0
C1=CC=C2C=C(C=CC2=C1)NC3=CC(=NC4=NC=NN34)C(F)(F)F
0
C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CO.Cl
0
COC1=C(C=C(C=C1)C(=O)C(=O)C2=CC=CC=C2C(=O)N3CCCCC3)OC
0
C1=CC=C(C(=C1)C2=C3C(=NC=C2)C4=CC=CC=C4N3)N
0
COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
0
COC1=CC=CC(=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)N)OC
0
COC1=CC=C(C=C1)C2C=C(NC(=S)N2)C3=CC(=C(C(=C3)OC)OC)OC
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CSC=C4)O
0
CC(C)C[C@@H](C(=O)NN(CCC1=CC=CC=C1)C(=O)/C=C/S(=O)(=O)C)NC2=C(C(=O)C2=O)OC
0
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
0
CCCCOC1=C(C(=O)C1=O)NNC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2
0
C1=CC=C(C=C1)CN2C=C[N+](=C2)CC3=CC=CC=C3.[Br-]
0
C1=CC(=CC(=C1)OC2=CC(=CC(=C2)Cl)Cl)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
0
COC(=O)C1=NN(C2=CN=C3C(N21)C=C(N3)C4=CC=CC=C4)C5=CC=CC=C5
0
CC(C)(C)NCC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl)O
0
C1[C@@H]2C(=O)N[C@H](C(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)CC7=CNC8=CC=CC=C87
0
C[C@@]1(C=C2C(=O)C(C(=O)C([C@]2(OO1)OC)(C)C)(C)C)CO
0
CC1=CC2=C(C=C1Cl)C(=O)C=C(O2)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=C(C=C4)N
0
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O)O
0
CC1(OC(=O)C(=CC2=CC=C(C=C2)N(C)C)C(=O)O1)C
0
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)[C@@H]4O)(C)C(=O)OC
0
CN(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCOC1=CC=CC=C1
0
CCCCCCNC(P(=O)(O)O)P(=O)(O)O
0
C1=CC=C(C(=C1)C=NCC2=CC=C(C=C2)S(=O)(=O)N)Cl
0
C=CCOC[C@H]1CC2=C([C@H]3N1C(=O)CCC3)N(C4=CC=CC=C24)CC5CCC5
0
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)C(F)(F)F
0
CN1CC2=CC3=C(C=C2C4=CC=CC(=C41)C=C)OCO3
0
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
0
C1OC2=C(O1)C=C(C=C2)C(=O)NCCCNC3=NC4=CC=CC=C4N3
0
C1=CC=C2C(=C1)C(=O)N(C(S2)C3=C(C=CC=C3Cl)Cl)CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
COC1=C(C=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
0
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=C(C=C3)Cl)N4C=C(N=N4)C5=CC=CC=C5
0
C[C@@H](C1=CC=CC=C1)N2[C@@H]([C@@H](C2=O)OC3=CC=CC=C3)C4=CC=C(C=C4)Cl
0
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)C4=CN=C(C=C4)N
0