smiles
string | label
int64 |
|---|---|
C1=CC2=C(C=CN=C2C=C1Cl)NCCNCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C
| 0
|
CC1=CC[C@@H](CC1)C(=C)C
| 0
|
CCN(CC)CC1CN1CC2=CC=C(C=C2)OC
| 0
|
COC1=CC=CC2=C1C(=CN2)C3=NC(=NC=C3)N
| 0
|
C1COC2=C(O1)C=CC(=C2)N=C(N)N
| 0
|
C1CCC(CC1)[C@H](N)P(=O)(O)O
| 0
|
CC(=CCC1=CC(=C2C(=C1O)OC3=C(C2=O)C=CC=C3O)O)C
| 0
|
COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC=CC=C3)/C=C/C4=CC(=C(C=C4)O)OC)O
| 0
|
CC(C)CCNC(=O)[C@H](CC(C)C)N=CC1=C(NC2=C1C=CC=C2Cl)O
| 0
|
C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N.Cl
| 0
|
CN(CC1=CC=C(C=C1)OC)CC2=CC=CC=C2CNC=O
| 0
|
CCCCN1CC2=CC3=C(C=C2C4=CC=CC(=C41)CC)OCO3
| 0
|
CC1=CC2=C(C=C1)[S@@](=O)C[C@H]3[C@@H]2O[C@@H]([C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6
| 0
|
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)N
| 0
|
COC1=CC=CC(=C1)CC2(C3=CC=CC=C3C4=NCCN42)O
| 0
|
CCCCOC1=C(C(=O)C1=O)N(CCC2=CC=CC=C2)NC(=O)CNC(=O)OCC3=CC=CC=C3
| 0
|
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC(=C(C=C3)OC)OC
| 0
|
CCCCC(C)C[C@H](CC)C[C@]1(C[C@@H]([C@H](OO1)CC(=O)OC)CC)C
| 0
|
C=C[C@H]1C[C@@H]2C3=C(C[C@H](N2C(=O)C1)COCC4=CC=CC=C4)C5=CC=CC=C5N3CC6=CC=CC=C6
| 0
|
CN1C2=CC3=C(C(=C2C(=O)C4=C1C(=CC=C4)OC)OC)OCO3
| 0
|
C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CO
| 0
|
C1=CC=C(C=C1)[I+]C2=CC=CC=C2
| 0
|
C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[Cl-]
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC=C(C=C4)Br
| 0
|
CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)F)C3=CC4=CC=CC=C4N=C3N5CCOCC5
| 0
|
CC(C)(C)OC(=O)NCC(=O)NC1=NC=CS1
| 0
|
COC1=CC(=CC(=C1OC)OC)CC2(C3=CC=CC=C3C4=NCCCN42)O
| 0
|
CC(=O)NC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3
| 0
|
CC(=O)C1=NN(C2N1C3=C(NC(=C3)C4=CC=CC=C4)N5C2N(N=C5C(=O)C)C6=CC=CC=C6)C7=CC=CC=C7
| 0
|
C1=CC=C(C=C1)N2C3=NC=C(C(=C3C=N2)NCCCCNS(=O)(=O)C4=CC=C(C=C4)Cl)C#N
| 0
|
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C
| 0
|
CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O
| 0
|
CCN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=C(C=C3)OC)C(=C1)Cl.C(F)(F)(F)S(=O)(=O)O
| 0
|
CC1=C2C(=CC=C1)N3C(C4N2C(=NN4C5=CC=C(C=C5)Cl)C(=O)OC)N(N=C3C(=O)OC)C6=CC=C(C=C6)Cl
| 0
|
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C
| 0
|
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2
| 0
|
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
| 0
|
CN1C2CCC1CC(=NOC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C2
| 0
|
CC(C)(C1=CN(N=N1)C2=C3C=CC(=CC3=NC=C2)Cl)O
| 0
|
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(=N)N)C(=O)NC3=CC=C(C=C3)C(=N)N
| 0
|
CC(=O)OC1(CN2CCC1CC2)C#N
| 0
|
CN(C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
| 0
|
CCN(CC)CCCCOC1=CC=CC2=C1C=CC=N2
| 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)[N+](=O)[O-])C(C)C
| 0
|
C1COCCN1C2=NC3=CC=CC=C3C=C2C4CC(=NN4C(=S)N)C5=CC=C(C=C5)F
| 0
|
CC1=CC=C(C=C1)/C=C/[C@H]2[C@H]3CC4=C(C=CC=C4OC)O[C@]3(OC5=C2C(=CC=C5)OC)C6=CC=C(C=C6)C
| 0
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
| 0
|
C1=CC=C2C(=C1)[N+](=C(C(=[N+]2[O-])NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C#N)[O-]
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCC#C)OC
| 0
|
C[C@H](CC/C=C(/C)\C=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
|
C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C(=O)/C=C/C3=CNC4=C3C=C(C=C4)Cl
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
| 0
|
CN1C=CC(=NC2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F)C4=C1C=C(C=C4)Cl
| 0
|
CC1=NC(=CC(=N1)NCC2=CC=CO2)C3=CN=CC(=C3)C4=CC=C(C=C4)OC
| 0
|
CN1C2=CC=CC=C2C=C3C1=NC4=C3C=C(C=C4)C#N
| 0
|
COC1=CC=CC(=C1)C2=CC3=C(N2)C=CN=C3NC4=CN=CC=C4
| 0
|
C1CNC[C@@H]1N2CC(=O)N3[C@@H](C2=O)CC4=C([C@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47
| 0
|
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
| 0
|
C1=CC=C(C=C1)CNCCO
| 0
|
CC(C)C(=O)O[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)OC(=O)C(C)C
| 0
|
CCN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
| 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
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C(=CN=N3)CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O
| 0
|
C1CN2C[C@]1(C[C@H]2CNCC3=CC=CC=C3)C4=CC=CC=C4
| 0
|
COC1=C(C=CC(=C1)F)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
| 0
|
CCCCOC1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)OC)OC
| 0
|
C1CN2C(=N1)C3=CC=CC=C3C2(CC4=CC=CC5=CC=CC=C54)O
| 0
|
CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C=C2)O)CC=C(C)C)C
| 0
|
C1=CC=C2C(=C1)N(C(=C([N+]2=O)C#N)C3=CC=C(C=C3)F)[O-]
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)NC2=[N+](C3=C(C=C(C=C3)Cl)[N+](=C2C#N)[O-])[O-]
| 0
|
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=C(C=C(C=C3)Cl)Cl
| 0
|
CC(=O)O[C@H]1C[C@@H]2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5
| 0
|
C1CN=C(N1)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC=C3.C(=O)(C(F)(F)F)O
| 0
|
C1COCCN1C2=NC3=CC=CC=C3C=C2C4CC(=NN4C(=S)N)C5=CC=C(C=C5)Cl
| 0
|
CN(C)CCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CC4=CNC5=CC=CC=C54)N)OCCN(C)C
| 0
|
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C
| 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
|
CC(C)CCNC(=O)[C@H](CCC1=CC=CC=C1)N=CC2=C(NC3=C2C=CC=C3Cl)O
| 0
|
C1=CC=C2C(=C1)N=C(C(=N2)NC3=CC=C(C=C3)Br)NC4=CC=C(C=C4)Br
| 0
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC(CN4C=CC(=O)NC4=O)CO
| 0
|
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(=O)OC)C
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)/C=C/C3=CC(=C(C=C3)O)OC
| 0
|
CCCCOC1=CC=C(C=C1)/C=C/C(=O)NC2=CC(=C(C=C2)NC(=O)CC3=CC=C(C=C3)C)C(=O)C4=CC=CC=C4
| 0
|
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N)OC(F)(F)F
| 0
|
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=C(C(=CC=C3)Cl)Cl
| 0
|
C1CCC(CC1)CCCC(N)P(=O)(O)O
| 0
|
COC(=O)/C=C/CNC(=O)CN1C2=CC=CC=C2C(=N[C@@H](C1=O)COC(=O)NC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6
| 0
|
C1=CC2=C(C=CC=N2)C(=C1)NCCCCO
| 0
|
C1=CC=C2C(=C1)NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC(=CC(=C4)Cl)Cl
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)NC2=[N+](C3=CC=CC=C3[N+](=C2C#N)[O-])[O-]
| 0
|
CCN(CC)CCCCCCOC1=C2C=CC(=CC2=NC=C1)Cl
| 0
|
CC1=CC2=CC(=CC3=C2C(=N1)C=C(O3)C)OCC4=CC=CC=C4
| 0
|
CC[C@H](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.[K+]
| 0
|
C1N(CSC(=S)N1CCCCCCN2CN(CSC2=S)CCC(=O)O)CCC(=O)O
| 0
|
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
| 0
|
C1=CC=C(C=C1)N2C3C4N(C=NN4C5=CC=CC=C5)C6=CC=CC=C6N3C=N2
| 0
|
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@H](C4)C5NCCCN5)(C)C(=O)OC
| 0
|
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=C(C=C2)F
| 0
|
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