smiles
string
label
int64
CCN(CC)CCCCOC1=C2C=CC(=CC2=NC=C1)Cl
0
CC(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)C(=O)NC2=C3C=CC(=CC3=NC=C2)Cl)NC(=O)/C=C/C4=CC=CC=C4
0
CCN1CCCC1CNCC(COCC2=CC=CC=C2)O
0
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
0
CC(=O)NC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CCN(CC3)C)C(=O)C4=CC=CC=C4
0
CC1=C(C=CC(=C1)[N+](=O)[O-])OP2(=S)NCCO2
0
CC(=CCC1=C(C=CC2=C1OC[C@H](C2)C3=C(C(=C(C=C3)OC)O)OC)O)C
0
CN(CCCN1CC(=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
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)OC
0
C1=CC=C(C=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
CCCCCN=CC1=C2C(=O)C(=O)C3=CC4=C(C=CC(=C4C=C3[C@@]2(CCC1=O)C)O)O
0
CC1=CC=CC=C1[C@H]2C[C@@]3(CCO[C@@H]3OO2)C
0
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3N=C(N=C(N3C4=CC=C(C=C4)Cl)N)N
0
C1CCN(CC1)CC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=CS3)O
0
C1=CC(=CN=C1)/C=C/C(=O)C2=CC=C(C=C2)F
0
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CN=CC=C2)CC3=CC=CC=C3
0
CC(C)C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC2=CC=CC=C2S1)NC(=O)OCC3=CC=CC=C3
0
CCC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
0
CN1CCN(CC1)CC(=O)NC2=C(C=C(C=C2)NC(=O)CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=C(C=C4)F
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=N8
0
C1=CC(=CC=C1SSSC2=CC=C(C=C2)Cl)Cl
0
CC(CCCNC1=C(C(=O)C1=O)NCCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)NC4=C5C(=CC(=C4)OC)C=CC=N5
0
CCN(CC)CC(CN(CC)CC)NCC1=CC=C(C=C1)Cl
0
CC1=CC(=NO1)C(=O)NC2=CN(N=C2)CC3=C(C=C(C=C3)Cl)Cl
0
CC(C)C[C@@H](C(=O)NN(CC1=CC=CC=C1)C(=O)/C=C/S(=O)(=O)C)NC(=O)OC(C)(C)C
0
CC(C)(C)SS(=O)C(C)(C)C
0
CCN(CC)CCC(C)COC1=C(C=C(C2=C1N=CC=C2)Cl)Cl
0
C1C(=O)N(C(S1)C2=CC=CO2)CCCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CCOC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)F)O
0
C1=CC=C(C=C1)/C=C(/C(=O)NCC2=CC=C(C=C2)F)\C(=O)NO
0
CC1C2=C(CCN1)C3=CC=CC=C3N2
0
C1CCC2(CC1)OOC(OO2)C3=CC=CC=C3Cl
0
C1=CC=C(C=C1)COCC(CNCCC2=CC=CS2)O
0
CC1=CC(=CC=C1)SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
0
C1=CN(C=N1)CCCCCCCCCCCCCCCCCCCCN2C=CN=C2
0
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)O)O
0
CC1=NC2=C3C(=CC(=C2C(=C1CCCl)Cl)OC)C=CC=N3
0
CC(C)CCSS(=O)CCC(C)C
0
C1CN(CCN1CC2=CC=CC=C2Br)C3=C4C=CC(=CC4=NC=C3)Cl
0
C1CCCC2(CC1)OOC(OO2)C3=CC=CC=C3
0
C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC(=CC=C3)Br
0
C1=CC(=CC=C1C2OOC(OO2)C3=CC=C(C=C3)Cl)Cl
0
COC1=C(C=CC(=C1)/C=N/NC(=O)CCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)O
0
CC(C)(C)OOCN(C)C1CCCCC1
0
C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O
0
CONC1=NC=NC2=C1NC=N2
0
C1CSCCN1C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
C1=CC2=C(C=C1Br)C(=CN2)C3=NC(=NC=C3)N
0
CCCNC(=O)C1=C(CSC1=NC2=CC(=C(C=C2)C)C)O
0
COC1=C(C=CC(=C1)/C=C/C2=CC(=NO2)/C=C/C3=CC(=C(C=C3)O)OC)O
0
C1CSC(N(C1=O)CCCCNC2=C3C=CC(=CC3=NC=C2)Cl)C4=C(C=CC=C4Cl)Cl
0
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
0
CCCOC(=O)C1=C(SC=C1O)NC2=CC(=C(C=C2)C)C
0
CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=CC(=CC=C2)C3CC(=C(C(=O)C3)/C(=N/OCC)/CC)O)O
0
CCN1C=CC(=NC2=CC=C(C=C2)OC3=CC(=CC=C3)OC(F)(F)F)C4=C1C=C(C=C4)Cl
0
C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC=CC=C4)O
0
CCOC(=O)C1=CC=C(C=C1)N=C2N(C(=O)/C(=C/C3=CC=C(C=C3)C(C)(C)C)/S2)C4=CC=C(C=C4)C(=O)OCC
0
C1=CC=C2C(=C1)C3=NC=CC(=C3N2)C4=CC=CS4
0
CN(C)CC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC)O
0
CC1=C2C(=CC=C1)[C@@H]3[C@H](CS2(=O)=O)[C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
0
COC1=C(C(=O)C1=O)NCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1C(=O)N(CS1)CCNC2=C3C=CC(=CC3=NC=C2)Cl
0
CC1=C2C=C3C(=O)C4=C(C=CC(=C4)O)C(=O)C3(C(=C2CC1)C)O
0
CC1=CC=C(O1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
0
C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)O)COC(=O)[C@]4([C@@H](C=CC(=O)[C@@H]4O)O)O)CO)O)O
0
CN(C)CC1C(C2C3=CC=CC=C3C1C4=CC=CC=C24)CN(C)C
0
CC1C(C2C3=CC=CC=C3C1C4=CC=CC=C24)CN
0
C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O
0
CCCCCCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
0
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=C4C=CC(=C7)F)CC8=CC=CC=C8
0
CN1C2=CC=CC=C2C(=C3C1=C4C=CC=CC4=N3)C5=CC=CC=C5
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCCC1=CC=CC=C1)O
0
C[C@H]1[C@@H]\2[C@H]3C[C@@H]4[C@@]5(CCN4/C2=C/C6=CN7CC[C@@]89[C@@H]7C[C@@H]6[C@H]([C@@H]8NC2=CC=CC=C92)CO)[C@@H]([C@H]3CO1)NC1=CC=CC=C51
0
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC5=C3C=CC(=C5)N)N
0
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COCC4=CC=C(C=C4)F)C
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)CCCCCO
0
COC1=C(C2=C3C(=C1)C(=O)C4=CC=CC=C4C3=NC=C2)N
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4
0
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)Cl
0
CCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
0
C1=CC=C(C=C1)CNCC(COC2=CC=CC3=CC=CC=C32)O
0
COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)F)F)OC
0
C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O
0
CN1C2=CC=CC=C2C(=O)C3=C1C=C(C=C3OC)O
0
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)C4=CC=NC=C4)/O2
0
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=C(C=C(C=C3)O)O
0
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC=CS4)O
0
C1CN(CCN1CCCNC2=C3C=CC(=CC3=NC=C2)Cl)CCCNC(=O)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5
0
C1C(CC(=O)C2=C1NC3=C(S2(=O)=O)C=C(C=C3)F)C4=CC=C(C=C4)Cl
0
COC1=C(C=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)F)OCC#C
0
CC(C)(C)C1=CSC(=N1)NC(=O)CSC2=NC3=C(C4=C(N3)C=CC(=C4)OC)N=N2
0
C1CN=C(N1)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC4=NCCN4
0
CN(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC(=C2)CNC=O
0
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O)O
0
C1[C@@H]([C@H](OC2=C1C3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)C(=C2)O)C5=CC(=C(C=C5)O)O)O
0
COC1=CC2=C(C(=CC(=O)O2)C3=CC=C(C=C3)O)C(=C1)OC
0
CN1C2=C(C=C(C=C2)OC)C=C3C1=NC4=CC=CC=C43
0