smiles
string
label
int64
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4CC5=CC=CC=C5CN4)N)OC
0
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)O)OC
0
C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@H](N(C2=O)[C@@H](C)C3=CC=CC=C3)C4=CC=C(C=C4)OC)C(C)C
0
COC1=C(C=C(C=C1)CC(=O)C2=CC=CC=C2C(=O)N3CCCCC3)OC
0
C=CCN1C2=CC=CC=C2C3=C1[C@@H]4CCCC(=O)N4[C@H](C3)CO
0
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
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C1=CC(=CN=C1)C2=NC=CC(=N2)NC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
0
C=CCONC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
0
C1C[C@H]2C3=C(C[C@@H](N2C(=O)C1)CO)C4=CC=CC=C4N3
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=CC=C(C=C4)Br
0
CN(C)CCCNC(=S)NC1=C2C=CC(=CC2=NC=C1)Cl
0
C1CCC(CC1)C(=O)NCCCNC2=NC3=CC=CC=C3N2
0
C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CN=NN3CCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
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CC1=NC2=C(C=C1)C(=CC(=C2O)Br)Br
0
COC1=CC=C(C=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
CC1=NC2=NC=NN2C(=C1)NC3=CC=CC4=CC=CC=C43
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CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4
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CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4
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CC1=NC2=C(C=C1)C(=O)C(=C(C2=O)Br)N3CCN(CC3)C4=CC=CC=C4
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CC1=NC2=C(C=C1)C(=O)C(=C(C2=O)Br)NN3CCN(CC3)N
0
C1COCCN1C(=O)N2C=C(C3=CC=CC=C32)C4=NC(=NC=C4)N
0
CC1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=CC=N3
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CC1=C(C=C(C=C1)NC2=CC(=O)CS2)C
0
CO[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
0
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)O)O
0
CC(C)(C)OC(=O)CC[C@H]1C(=O)N2[C@H](CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36)C(=O)N1
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(F)(F)F)C(=O)C4=CC=CC=C4
0
C1=CC=C2C=C(C=CC2=C1)SCC3=C(C4=CC=CC=C4C(=O)C3=O)O
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)OC)C(=O)C4=CC=CC=C4
0
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)[N+](=O)[O-])SC4=CC=C(C=C4)[N+](=O)[O-])O
0
CC(=O)OC1=CC2=C(C(=C1)C3=CC4=C(C=C3C(=O)OC)OCO4)N(CC2)C
0
CC(C)CC1=CC=CC=C1[C@H]2C[C@@]3(CCO[C@@H]3OO2)C
0
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
C1[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=CC=CC=C3S1(=O)=O)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
0
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COCC4=CC=C(C=C4)C(F)(F)F)C
0
CC(C)CCNC(=O)[C@H](C1=CNC2=CC=CC=C21)N(C3=CC4=C(C=C3)OCO4)C(=O)C5=C(C(=NS5)C(=O)N)N
0
CC1C(=O)N(CS1)CCCNC2=C3C=CC(=CC3=NC=C2)Cl
0
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC=C(C=C3)Cl
0
CCOC(=O)C1=C(CSC1=NC2=CC=CC=C2)O
0
CN1C2=CC=CC=C2C=C1CC3(C4=CC=CC=C4C5=NCCN53)O
0
CC(C)(CO)[C@H](C(=O)NCC(=O)NCC1=CC(=CC=C1)C(F)(F)F)O
0
COC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
0
COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl)OC)OC
0
CC1(OC(=O)C(=CC2=CC(=C(C=C2)OC)OC)C(=O)O1)C
0
CC1=CC=C(C=C1)CNC[C@H]2C[C@]3(CCN2C3)C4=CC=CC=C4
0
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
0
COC1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC
0
C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)C)C)C
0
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2
0
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
0
C1C(=O)N(C(S1)C2=CC=CS2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
0
CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
0
COC1=C(C2=C3C(=C1)C=CN=C3C4=CC=CC=C4C2=O)O
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])OC
0
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2
0
C/C=C/C1=CC(=C(C(=C1)OC)O[C@@H](C)[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC
0
CC1C(=C(C(=O)S1)C)OCCN2C3=C(C=C(C=C3)Br)C(=O)C2=O
0
C1=CN(C=C1)C2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)Cl
0
CC(=O)O[C@H](COP(=O)(OCC1=CC=CC=C1)OCC2=CC=CC=C2)CSCC(=O)OCC3=CC=CC=C3
0
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=C(C=C2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl
0
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)O)OC
0
COC1=C(C(=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2)OCC#C)OC)OC)OC
0
CC(CCCN1C(=O)CN(C1(C)C)C(=O)[C@H](CCSC)N)NC2=C3C(=CC(=C2)OC)C=CC=N3
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=C(C=C4)N
0
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)[N+](=O)[O-])SC4=CC=C(C=C4)F)O
0
CN1C2=CC=CC=C2C3=C1[C@H](N4[C@H](C3)C(=O)N(CC4=O)[C@@H]5CCN(C5)CC6=CC=CC=C6)C7=CC8=C(C=C7)OCO8
0
C1CCN(CC1)CCNC2=NC3=C(N2)C=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)Cl
0
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C3=CC=C(C=C3)OC)C#N
0
CC(C)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
0
CC(C)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)C
0
CN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
0
C1=CC=C2C(=C1)C(=O)C=C(C2=O)N
0
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32
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
CCO/N=C(/C1=C(CC(CC1=O)C2=CC=C(C=C2)C3CC(=O)C(=C(C3)O)/C(=N/OCC)/C)O)\C
0
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C.[Na+]
0
CO[C@@H]1CC[C@]23[C@H](C1)N(C[C@H]2O)CC4=CC5=C(C=C34)OCO5
0
CC(C)C1=CC=C(C=C1)/C=N/NC(=O)CCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl
0
C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=O)S3)O
0
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC(F)(F)F)C4=C1C=C(C=C4)C(F)(F)F
0
C1CN(CCN1)CC(CCl)O
0
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)Cl)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
0
C1=CC=C2C(=C1)C(=CN2)C3=NC(=NC=C3)N
0
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCC3=CC(=CC=C3)C(F)(F)F
0
CC1=CC=CC=C1OCCSC2=NN=C(N2C)C3=CNC4=CC=CC=C43
0
CC1(OC(=O)C(=CNC2=CC3=C(C=C2)N=C(O3)N(C)C)C(=O)O1)C
0
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)OC(=O)C5=CC=CC=C5F)OC
0
COC1=CC(=CC(=C1O)OC)/C=C/C2=CC=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)O)OC
0
CC1=CC(=O)C=C(C1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
0
COC1=C(C=CC(=C1)CC2=CN=C(N=C2N)N)OCCCC3=CC=CC=C3
0
C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C(=CC5=O)OC)(OC2)O)C
0
CCN(CC)CC(CN(CC)CC)NCC1=CC=CC=C1
0
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
0
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=CC=C2)S(=O)(=O)N3CCOCC3
0
C[C@@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O)O
0
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)OC)OC
0
C1CN(CCN1CCO)C2=C3C4=CC=CC=C4NC3=NC5=C2C=C(C=C5)Cl
0
CN(C1CCCCC1)C(=S)N/N=C/C2=CC=CO2
0
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)N5C=NC=N5
0