smiles
string
label
int64
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCCCCNC4=C5C=C(C=CC5=NC6=C4C=CC(=C6)Cl)OC
0
CN(C)CCCOC1=NO[N+](=C1C2=CC=CC=C2)[O-]
0
CC(C(C1=CC(=C(C=C1)Cl)C(F)(F)F)O)NC(C)(C)C
0
C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)OCC3=CC4=C(C(=C3)O)C(=O)C5=C(C4=O)C=CC=C5O
0
CCCCN1C(=CC2=CC(=O)C=C3C2=C1C=C(O3)C)C
0
CC(=C)[C@@H]1CCC2=C[C@H]([C@H](C3=CC(=C(C1)O3)C(=O)OC)C(=C)C)OC2=O
0
CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@H]5[C@@H]4CC=C3C2)C=C)C)C
0
CC1=CC2=C(N=C(N=C2C=C1)N=C(NC(=O)C)NC(=O)C)C
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COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2)OCC#C)OC)OC
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CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC(=CC(=C4)OC)OC
0
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
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CC1=NC2=CC=CC=C2C(=N1)NC3=C(C=C(C=C3)Cl)Cl
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C[C@H](CC(=O)C=C(C)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
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CC(C)(C)OC(=O)N1CCN(CC1)C2=NNC(=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
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C1=CC=C(C=C1)COCC(CNCC2=CC=CO2)O
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CNC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
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C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCNC(=O)/C(=C/C3=CC=CO3)/NC(=O)C4=CC=CC=C4
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COC1=CC=C(C=C1)C(C2=CN=CC=C2)SC3=CC=C(C=C3)Cl
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COC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)OC)OC
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C1[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=CC=CC=C3[S@]1=O)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
0
C1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
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C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C
0
COC1=C(C=CC(=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)OCC5=CC=CC=C5.[Cl-]
0
CC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)N)C(=O)C4=CC=CC=C4
0
COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
0
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O
0
CC(=O)OCC(CCN1C=CC(=O)NC1=O)CNC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
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CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCNC34CC5CC(C3)CC(C5)C4
0
C[C@H]1C[C@](OO[C@H]1CC(=O)OC)(CCC[C@@H](/C=C(\C)/[C@H](C)O)O)OC
0
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC4=C(C=C3)OCO4
0
CN1CCN(CC1)CC(COC2=CC3=CC=CC=C3C=C2)O
0
CCN(CC)CCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31
0
CCCCCCCCN1C=CC(=O)C(=C1C)O
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C1CN(CCC1N2CC(=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
C1=CC=C(C=C1)C2=CC3C(=NC=C4N3C(=NN4C5=CC=CC=C5)C6=CC=CC=C6)N2
0
CN1C(=NN=C1SCC2=NC(=NO2)C3=CC=CS3)C4=CNC5=CC=CC=C54
0
C1=CC2=C(C=C1C#N)NC(=N2)NCCCNC(=O)C3=CC(=CC(=C3)Cl)Cl
0
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C
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CC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O
0
CC1=C2C=CNC2=C3C=CC4=C(C3=N1)N=CC=C4
0
C[C@H]1C/C=C/[C@H]([C@@H]2[C@H](C[C@H]([C@@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O)O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=CC(=C3)[N+](=O)[O-]
0
CC(C)(CO)[C@H](C(=O)NCCCC(=O)NCC1=CC=C(C=C1)OC)O
0
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
0
COC1=C(C(=C2C(=C1)[C@H]3C=C[C@@](C2=O)(ON3C4=CC=CC=C4)OC)OC(=O)CN5C(=O)C6=CC=CC=C6C5=O)OC
0
COC1=CC(=CC(=C1O)O)[C@H]2[C@@H](OC3=C(O2)C=C4C=CC(=O)OC4=C3)CO
0
CCN(CC)CC1=CC(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl
0
CCOC(=O)C1=C(C=C(C2=C1OC(CC2)C3=CC=C(C=C3)O)O)O
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)F)OC
0
CC1=CC=C(C=C1)[C@@H]2[C@@H](COCN2CC(C)C)OCC3=CC=CC=C3
0
COC1=CC(=CC(=C1)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2)OC
0
CC1=CC=C(C=C1)SCC2=C(C3=CC=CC=C3C(=O)C2=O)O
0
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
0
COC1=CC=C(C=C1)[C@@H](C(=O)NC2CCCC2)N(C3=CC=C(C=C3)OC)C(=O)C4=C(C(=NS4)C(=O)N)N
0
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC1=CC(=C(C=C1)O)C=O
0
CC(C)C1=C2C(=[N+](C3=CC=CC=C31)C)C4=CC=CC=C4N2.C(F)(F)(F)S(=O)(=O)[O-]
0
CCN1C=CC(=NC2=CC=CC(=C2)CCCC3=CC=CC=C3)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
0
CCOC(=O)C1=C(CSC1=NC2=CC3=C(CCC3)C=C2)O
0
C1CN[C@@H](C2=C1C3=C(N2)C=C(C=C3)Br)CCCN=C(N)N
0
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C#N)OC
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CN1C2C(=CC3=C1C=C(C=C3)C(F)(F)F)C4=CC=CC=C4N2
0
CN1CCN(C1C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C5N(CCN5C)C)C
0
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C
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COC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)OCC3=CN(N=N3)C4=C5C=CC(=CC5=NC=C4)Cl
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CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CO)C
0
C1CCN(CC1)CCN2C=C(C(=O)C=C2CN3CCCCC3)O
0
C1COC2=C(O1)C=C3C(=O)C=CNC3=C2
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COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=NC=C2
0
CC(=O)OC1=CC2=C3C(=C1)C4=CC5=C(C=C4C(=O)N3CC2)OCO5
0
COC1=CC=CC(=C1)C2CC3=C(C(=O)C2)S(=O)(=O)C4=C(N3)C=CC(=C4)F
0
C1=CC(=CC=C1CCNCC2=C3C(=C(C=C2O)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)Cl
0
CC1=C2C(C3(C4=C(C=CC(=C4)Br)N(C3=O)CCCCCCO2)O)(SC1=O)C
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COC1=CC(=C(C=C1/C=C/C=C/C(=O)C2=CC=C(C=C2)Br)OC)OC
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COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2OCC#C)OC
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CC1=C(C(=CC=C1)C)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
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C1C(N(N=C1/C=C/C2=CC=C(C=C2)F)C3=CC=CC=C3)C4=CC=C(C=C4)F
0
COC1=CC=C(C=C1)C2CC3(CC(C2C(=O)C3)C4=CC=C(C=C4)OC)N5CCCC5
0
CCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N/N=C/C4=CC(=C(C=C4)OC)CN5CCSCC5
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CC1=C2C=C3C(=O)C4=C(C=C(C=C4)O)C(=O)C3(C(=C2CC1)C)O
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C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC(=O)CCNC(=O)CCN.Cl
0
COC1=CC(=CC(=C1)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)OC
0
CN(CC1=CC=CC=C1)CC2=CC=CC(=C2)CN
0
CC1=CC=C(O1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O
0
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC(=CC=C3)Cl
0
CC1=CC2=CC(=C(N=C2C=C1)Cl)/C=C/C(=O)C3=CC(=CC=C3)Br
0
CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)O)OC
0
CCOC(C1=C(C=C(C=C1)Cl)Cl)C(=O)NC2=CC3=CC=CC=C3N=C2
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CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC(=CC=C3)F
0
C1=NC2=C(N1)C(=NC(=N2)N)NN
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CN(CC1=CC=C(C=C1)CNC=O)CC2=CC=C(C=C2)OC
0
C1C(C(OC1N2C=CC(=O)NC2=O)CNC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F
0
C1=CC=C2C(=C1)C=CC(=N2)/C=C/[N+](=O)[O-]
0
CN1CC[C@]2([C@@H]1[C@H]3[C@@H]([C@H]([C@@H]2O)O)OC(=O)C4=CC5=C(C=C34)OCO5)O
0
COC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)OC)[O-])C#N
0
CN(CC1=CC2=C(C=C1C3=CC=C(C=C3)O)OCO2)C=O
0
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)NCCCNC4=C5C=CC(=CC5=NC=C4)Cl
0
C1=CC=C(C=C1)CCCCC(N)P(=O)(O)O
0
COC1=C(C=C(C=C1)C(=O)/C=C/C2=NC3=CC=CC=C3C=C2)F
0
C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)I
0
CCCSC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
0