smiles
string | label
int64 |
|---|---|
CC1(OC(=O)C(=C/C=C/C2=CC=CC=C2)C(=O)O1)C
| 0
|
CCN1C(=NN=C1SCC2=NC(=NO2)C3=CC=CS3)C4=CNC5=CC=CC=C54
| 0
|
C=CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl
| 0
|
CO[C@H]1C[C@H]2[C@@](C=C1)(C(=O)C=N2)C3=CC4=C(C=C3C=O)OCO4
| 0
|
CC1=CC=CC=C1SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(F)(F)F)OC3=CC=C(C=C3)Cl
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=CC=C3Cl)/N2
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
| 0
|
CC(=O)OCCCC1=C(C(=NC(=N1)N)N)C2=CC(=CC=C2)Cl
| 0
|
COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4N)F)C(=O)C(CN2C5CC5)C(=O)O
| 0
|
C1=CC(=CC=C1C(F)(F)F)NS(=O)(=O)C2=C(SC(=C2[N+](=O)[O-])Cl)Cl
| 0
|
COCCNC1=NC(=NC(=N1)C#N)N(CC2=CC(=CC=C2)C(F)(F)F)C3C4CC5CC(C4)CC3C5
| 0
|
CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O
| 0
|
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
| 0
|
C1=CC(=CC(=C1)OC2=CC=C(C=C2)Cl)C3N=C(N=C(N3C4=CC=C(C=C4)Cl)N)N
| 0
|
C1CCN(CC1)CCN2C=CC(=O)C(=C2CO)O
| 0
|
CC1C(OP(=O)(O1)O/C(=C\C(=O)OC(C)C2=CC=CC=C2)/C)C
| 0
|
COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)CC3=CN=C(N=C3N)N
| 0
|
C1CN(C[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCCO6)NC7=CC=CC=C47)CC8=CC=CC=C8
| 0
|
CC1=CC=CC=C1SC(C2=CC=C(C=C2)OC)C3=CN=CC=C3
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)O
| 0
|
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=NC=CS2
| 0
|
CC1=CC=C(C=C1)C2=C(N(C3=C([N+]2=O)C=CC(=C3)C)[O-])C#N
| 0
|
CCC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C(=C2)OC)OC)OC
| 0
|
CCCCOC1=C(C(=O)C1=O)N(CCC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
| 0
|
C1=CC=C2C(=C1)N(C(=C([N+]2=O)C#N)C3=CC=C(C=C3)OC(F)(F)F)[O-]
| 0
|
CC(C)(C)C1=CC(=CC(=C1)NC(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3)C(C)(C)C
| 0
|
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)O)C4=CC=CC=C4
| 0
|
C1CN(CCN1)C2=CC=C(C=C2)N3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58.Cl
| 0
|
C[C@H]1CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(C[C@@H](C(=C)CCC1=O)OC(=O)C)C
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC(=CC=C4)F
| 0
|
C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)C7=CN=CC=C7
| 0
|
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=CC(=C(C=C3)Cl)Cl
| 0
|
C1=CC(=C(C=C1Cl)SSC2=C(C=CC(=C2)Cl)O)O
| 0
|
CCO[C@H]1[C@@H]([C@@]23CC[C@@]([C@H]4C[C@@H]([C@@H]([C@H]4[C@H]2O1)C)OCC5=CC=C(C=C5)OC)(OO3)C)C
| 0
|
CC1=CC2=C(C=C1C)[N+](=C(C(=[N+]2[O-])C#N)NC(=O)C3=CC=CC=C3OC(=O)C)[O-]
| 0
|
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1CCO)(CCCC3(C)C)C
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCNCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br
| 0
|
C1=CC=C(C=C1)OC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
C1C[C@H]2C3=C(C[C@@H](N2C(=O)C1)CO)C4=CC=CC=C4N3CC5=CC=CC=C5
| 0
|
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H](C[C@H](C3(C)C)OC(=O)C)OC(=O)C)C)O
| 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
|
CCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)COS(=O)(=O)C
| 0
|
C1=CC(=CC=C1C2OOC(OO2)C3=CC=C(C=C3)F)F
| 0
|
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)C(F)(F)F
| 0
|
CCN(CC)CC(CN1C=NC2=C(N=CN=C21)N)NCC3=CC=C(C=C3)Cl
| 0
|
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
| 0
|
CC(=CCC1=C(C=CC(=C1OC)[C@@]2(COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)OC)C
| 0
|
[Li+].CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)[O-])CC=C(C)C
| 0
|
CC1(C(CC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)CC=C)C
| 0
|
CC(C1=C(C(=O)C=CN1CCN2CCCCC2)O)O
| 0
|
CCOC(=O)C1=NN(C2N1C3=CC=CC=C3N4C2N(N=C4C(=O)OCC)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
| 0
|
CCCCCCCCCCCCNCCOC
| 0
|
CC(C)(C)C(=O)CN(CCCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)C3=NC=CN=C3
| 0
|
COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)O
| 0
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)F
| 0
|
C1=CC=C(C=C1)N=C2N(C(=O)SS2)C3=CC=CC=C3
| 0
|
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC
| 0
|
CC(=O)OC1=CC=CC(=C1)C(=O)N(CCC(C2=CC(=C(C=C2)Cl)Cl)P(=O)(O)O)O
| 0
|
C1=CC=C(C=C1)OC2=CC=C(C=C2)N=C(N)N
| 0
|
CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=C(C(=C(C=C2C)C)C(=O)C)C)O
| 0
|
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
| 0
|
CCC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CO
| 0
|
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)OC)C)C)C
| 0
|
CC(=CCC1=C(C=CC(=C1OC)[C@@]2(COC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC)O)O)O)C
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=C(C=CC=C3Cl)F)/N2
| 0
|
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)/C=C\C(=O)O
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2C(C4=CC5=C(C=C34)OCO5)OC(=O)C6=CN=CC=C6)O
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC4=CC=CC=C4N=C3Cl
| 0
|
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
| 0
|
COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O
| 0
|
C/C=C/C=C/C=C/C1=NC2=CC=CC=C2N3C1=CC=C3
| 0
|
C1=CC=C(C=C1)N2C3=NC=C(C(=C3C=N2)NCCCCN)C#N
| 0
|
CC(C)(C)C1=NC=C(N1)CCN
| 0
|
C[C@H]1[C@@H]([C@@]2(C[C@@]13C(=CC2=O)OCO3)CC=C)C4=CC5=C(C=C4)OCO5
| 0
|
C1=CC=C2C(=C1)N(C(=C([N+]2=O)C#N)C3=CC=C(C=C3)Cl)[O-]
| 0
|
CN1CCC2=C[C@@H]([C@@H]3[C@]([C@@H]21)(C4=CC5=C(C=C4C(=O)O3)OCO5)O)O
| 0
|
CN1C(=NN=C1SCC(=O)NC2=CC=CC=C2)CSCC(=O)NC3=CC=CC=C3
| 0
|
CC(=CCC/C(=C/COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)/C)C
| 0
|
C[C@@H]([C@H]1CC[C@](OO1)(C)CC/C=C(\C)/CCC2(C(=C)CCCC2(C)C)O)C(=O)OC
| 0
|
COC1=CC(=CC(=C1O)OC)/C=C/C2=CC=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC
| 0
|
CC(=O)SCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)OCC3=CC=CC=C3)O
| 0
|
CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O
| 0
|
C1CN(CCN1C2=CC=CC=N2)C3=C4C(=C5C=CC=CC5=C4N=O)C6=C(N3)C=CC(=C6)Cl
| 0
|
C[N+]1=CN(C=C1)C2=CC=C(C=C2)N3C=C[N+](=C3)C.[I-].[I-]
| 0
|
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC(=CC=C3)OC
| 0
|
C1CC(C1)[C@@H]2[C@H]3[C@H](O3)[C@@H](OO2)C4CCC4
| 0
|
CC1(C2CC=C(C1C2)/C=N/NC(=S)N)C
| 0
|
C=CCSS(=O)CC=C
| 0
|
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 0
|
C1CCC(C1)NC[C@@H](COCC2=CC=CC=C2)O
| 0
|
C1=CC=C(C=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C(=CN=N3)CN4C5=C(C=C(C=C5)Br)C(=O)C4=O
| 0
|
CC(=C)[C@H]1C[C@@H]([C@]23[C@H](O2)[C@@H](C[C@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O)OC(=O)C
| 0
|
COC1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N
| 0
|
COC1=CC=C(C=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
| 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)F)C(C)C
| 0
|
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