smiles
string | label
int64 |
|---|---|
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)NCCCCCCNC(=O)CNC(=O)C(CCCN=C(N)N)N.Cl.Cl
| 0
|
C1CSC(=S)N1CC2=CN=CC=C2
| 0
|
CN1C2=C(C=C(C=C2)C#N)C=C3C1=NC4=CC=CC=C43
| 0
|
C1=CC=C(C=C1)C(=O)OCCCCN2C=CC(=O)NC2=O
| 0
|
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5)[C@@H](C(C)(C)O)O)C)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC(=C3)C(F)(F)F
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
| 0
|
CCC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)CC)C4=CC5=C(C=C4C3)OCO5
| 0
|
CC1=C(C(=O)C=CN1CCN2CCCCC2)O
| 0
|
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CC=C3
| 0
|
CC(C)(C)OC(=O)NN1C(=O)C=C2C=C(C(=CC2=C1C3=CC=C(C=C3)OC)OC)OC
| 0
|
C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)C4=C(C3=NO)C=C(C=C4)S(=O)(=O)N5CCOCC5
| 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(=CC=C4)OC)C(C)C
| 0
|
C12=NNN=C1N=C(NC2=O)N
| 0
|
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
| 0
|
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
| 0
|
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN
| 0
|
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)OC)OC)OC
| 0
|
C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@H]3[C@H]2[C@@]1(CCC3=C)N=C=S)CC(C)(C)N=C=S)C
| 0
|
CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
| 0
|
COC1=CC=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
| 0
|
C1=CC(=C(C=C1/C=C(\NC=O)/C(=C/C2=CC(=C(C=C2)O)O)/NC=O)O)O
| 0
|
CO[C@H]1C[C@H]2[C@]3([C@@H](CN2CC4=CC5=C(C=C43)OCO5)O)[C@H]([C@@H]1O)Br
| 0
|
C[C@]1(CCC2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O
| 0
|
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)Cl)OC4=CC=C(C=C4)Cl
| 0
|
CO[C@@H]1COCN([C@@H]1C2=CC(=CC=C2)OC)C3CCCCC3
| 0
|
C1=CN(C=N1)CCCCCCCCCCCN2C=CN=C2
| 0
|
C1=CC=C(C=C1)NC2=NC(=NC=C2)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
COC1=CC(=CC(=C1OC)OC)C2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)O)CN3CCCCC3
| 0
|
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O
| 0
|
CCC1=C2C(=C3C=CC=CC3=N2)N(C4=CC=CC=C41)C
| 0
|
CCOC(=O)C1=CN=C2C(=C1NCCCCNS(=O)(=O)C3=CC=C(C=C3)F)C=NN2C4=CC=CC=C4
| 0
|
CC(=O)C1=C2C(=CC(=N1)C(=O)NCCC3=CC=C(C=C3)O)C4=CC=CC=C4N2
| 0
|
CC(=CCC/C(=N\NC(=S)N)/C)C
| 0
|
C1CC(OC1)CNCC(COCC2=CC=CC=C2)O
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32)OC)OC
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
| 0
|
CN(C)C12CC(C(C(C1)C3=CC=C(C=C3)OC)C(=O)C2)C4=CC=C(C=C4)OC
| 0
|
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
| 0
|
COC1=CC2=C(C=C1)O[C@@]3([C@H](C2)[C@@H](C4=C(O3)C=CC(=C4)OC)/C=C/C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
| 0
|
CC(C)(C)C1=NC=C(N1)CC(C(=O)O)N
| 0
|
C1CN(CCC1=NO)CCCC2=CC=CC=C2
| 0
|
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
| 0
|
C1=CC(=CC(=C1)Cl)CN2C=C[N+](=C2)CC3=CC(=CC=C3)Cl.[Br-]
| 0
|
C1CN(CCN1CC(=O)C2=CC=C(O2)[N+](=O)[O-])C3=CC(=C(C=C3)CO)Br
| 0
|
C1=CC(=CC=C1C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])O
| 0
|
COC1=CC(=C(C2=C(C(=C(C=C12)OC)OC)O)O)C(=O)OC
| 0
|
C1=CC=C(C=C1)CC(C(=O)NCC2=CC=C(C=C2)F)C(=O)NO
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNCCC4=CC=CC=C4
| 0
|
COC1=CC(=C(C=C1)C(=O)/C=C/C2=C(C(=CC=C2)Cl)Cl)OC
| 0
|
CO[C@H]1C[C@H]2[C@@]3(C=C1)C(=O)CN2CC4=CC5=C(C=C34)OCO5
| 0
|
CC1(OC(=O)C(=CNC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3)C(=O)O1)C
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=CC=CC=C3F
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=NC3=CC=CC=C23
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCC4=CC=CC=C4)O)O)O
| 0
|
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=CC=C(C=C3)C#C)/N2
| 0
|
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)N
| 0
|
C1CN2C(CN1CC3=CC=CC=C3)CN(C2=O)CC4=CC5=CC=CC=C5S4
| 0
|
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)N(C)C
| 0
|
C=C[C@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
| 0
|
CC(C)(C)COO
| 0
|
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCN4CCCC4)O)O)O
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C(=O)O
| 0
|
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC#C)O)NC(=O)C3=CC=CC=N3
| 0
|
CN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C1CCCCC1
| 0
|
C1=CC(=CC=C1NC2=C3C=CC(=CC3=NC=C2)Cl)O
| 0
|
CC1(OC(=O)C(=CC2=CC(=C(C=C2)O)OC)C(=O)O1)C
| 0
|
CC(=O)NC1=CC(=C(C=C1)NC(=O)CN2CCN(CC2)C)C(=O)C3=CC=CC=C3
| 0
|
CCCN1COC[C@H]([C@H]1C2=CC=C(C=C2)OC)OC3=CC=CC=C3
| 0
|
CC1=NC2=CC=CC=C2C(=N1)OC3=CC=C(C=C3)Cl
| 0
|
C/C=C/C=C/C1=NC2=C(C(=CC=C2)OC)N3C1=CC=C3
| 0
|
C1CN=C(N1)NC2=CC=C(C=C2)NC(=O)NC3=CC=CC=C3.C(=O)(C(F)(F)F)O
| 0
|
CCOC(C1=C(C=CC(=C1)Cl)Cl)C(=O)NC2=CC=NC3=CC=CC=C32
| 0
|
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C\NC(=O)/C=C\CCCCCCCCCCCC(C)C)O)O)O
| 0
|
COC1=C(C=C(C=C1)NC2=NCCN2)OC
| 0
|
CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)C(=O)/C=C/C3=CC4=C(C=C3)OCO4
| 0
|
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNC4=CC(=CC=C4)O
| 0
|
CSC1=CC=C(C=C1)NC2=NCCN2
| 0
|
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O
| 0
|
C1CCC(CC1)N2[C@@H]([C@@H](C2=O)N)/C=C/C3=CC=CC=C3
| 0
|
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C=C3C(=O)N
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=CC=C3[N+](=O)[O-]
| 0
|
CC(=C)CN1C=C(C(=O)C2=C1C=C(C=C2)Cl)N3C=CC4=C3C=CC(=C4)Cl
| 0
|
C1=CC=C2C(=C1)C(=C(C#N)C#N)C(=O)N2
| 0
|
C1C2C3C4C1C5C2C6C3C4C5(O6)NCCOC(=O)C7=CC=CC(=C7)/C=C/[N+](=O)[O-]
| 0
|
CCC1=C(C(=NC(=N1)N)N)CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC
| 0
|
CCOP(=O)(N)OC1=CC=C(C=C1)C(F)(F)F
| 0
|
CCC(=O)NC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CCN(CC3)C)C(=O)C4=CC=CC=C4
| 0
|
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
| 0
|
CN1C2=CC=CC=C2C=C3C1=C4C=CC=C(C4=N3)[N+](=O)[O-]
| 0
|
C1=CC=C(C=C1)[C@H]2C=C[C@H](OO2)C3=CC=CC=C3
| 0
|
CC1=CC=C(C=C1)C2=C([N+](=O)C3=CC=CC=C3N2[O-])C#N
| 0
|
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)NC2=[N+](C3=C(C=C(C=C3)OC)[N+](=C2C#N)[O-])[O-]
| 0
|
CN1C2=C(C(=CC=C2)Cl)C(=C3C1=NC4=CC=CC=C43)Cl
| 0
|
CC(=O)CC1(C(=CC(=O)C=C1OC)OC)O
| 0
|
COC1=CC=C(C=C1)CN2CC2CN3C=NC=N3
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.