smiles
string | label
int64 |
|---|---|
CCOC(=O)/C=C\C(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
| 0
|
CCN1C=CC(=NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=C1C=C(C=C4)Cl
| 0
|
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC(CN4CCCCC4)O
| 0
|
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
| 0
|
CC1=NC2=CN=NC=C2N1C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4Cl
| 0
|
COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)OC)OC)OC)OC
| 0
|
C1=CN(C(=O)NC1=O)CCCCCO
| 0
|
CCCCCCCCCCCCNC(=O)CCC1=CC=C(C=C1)O
| 0
|
C1=CC=C(C=C1)C2N=C(N=C(N2C3=CC(=CC=C3)Cl)N)N
| 0
|
CC1C(=C(C(=O)S1)C)OCC(CN2C=C(N=N2)COC3=CC=C(C=C3)C(=O)/C=C/C4=C(C=C(C=C4)OC)OC)O
| 0
|
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)O)C)O)(C)C
| 0
|
CC(=O)O[C@@H]1[C@@H](CO[C@H]([C@H]1O)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)O
| 0
|
C1=CC=C(C=C1)C2=C3C(=NC=C2)C4=CC=CC=C4N3
| 0
|
C1COC2=C(O1)C=CC(=C2)C(=O)NCCCNC3=NC4=CC=CC=C4N3
| 0
|
C1COCCN1C2=CC=C(C=C2)CN3CC(=O)N4[C@@H](C3=O)CC5=C([C@H]4C6=CC7=C(C=C6)OCO7)NC8=CC=CC=C58
| 0
|
CCCCCNC(=O)CNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C(=C(C=C4)OC)O)OC)C
| 0
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCOCCOCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 0
|
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0
|
CC1=CC=C(C=C1)SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C=NC4=CC=CC=C4
| 0
|
C1CN(C[C@@H]1N2CC(=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
|
C1CN(CCN1)CC(COCC2=CC=CC=C2)O
| 0
|
CC(C)CN(C1=NC(=NC=C1Br)C#N)NC(=O)C2=CN=C(C=C2)N3CCOCC3
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COC(=O)C(C)(C)C)C
| 0
|
COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2
| 0
|
C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
| 0
|
CCCCC[C@H]1C=C[C@H](OO1)CC(=O)OCC
| 0
|
C1=CC(=CC=C1CC2=CN=C(N=C2N)N)OCCCOC3=CC(=C(C=C3Cl)Cl)Cl
| 0
|
CSC1=CC=C(C=C1)SC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 0
|
C=CCOC[C@H]1CC2=C([C@H]3N1CCCC3)N(C4=CC=CC=C24)CC5=CC=CC=C5
| 0
|
CCCCCNC(=O)CCCNC(=O)[C@@H](C(C)(C)CO)O
| 0
|
C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O)O
| 0
|
CC(C)(C)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3OC)OC
| 0
|
CC(C)CCC[C@@]1([C@H](C[C@@]2(C(=C(C(=O)[C@]1(C2=O)C(=O)C(C)C)CCC(C)C)O)CCC(C)C)CCC(C)C)C.C1CCC(CC1)NC2CCCCC2
| 0
|
CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)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=CC(=CC=C1)C2OOC(OO2)C3=CC=C(C=C3)CO
| 0
|
CC(C)[C@H]1C(=O)N(C2(N1)CCCCCC2)CCCC(C)NC3=C4C(=CC(=C3)OC)C=CC=N4
| 0
|
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1
| 0
|
CC1=CC=C(C=C1)NC(=S)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC=CC(=C5NC4=O)C
| 0
|
CC(C)(C)S(=O)(=O)CC(=O)C1=C(C=C(C=C1)Cl)Cl
| 0
|
CC1=CC(=C(C=C1)O)/C=N/NC(=O)C2=CC=C(C=C2)Cl
| 0
|
CN(C)C=NC(=O)C1C(C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)N=CN(C)C
| 0
|
C1C(=C(C(=NC2=CC3=CC=CC=C3C=C2)S1)C(=O)O)O
| 0
|
C1=CC=C(C=C1)C(=O)/C=C\2/C3=C(C=CC(=C3)Br)NC2=O
| 0
|
CCCC[C@H](CC)C[C@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC
| 0
|
C1CC1NC(=O)C2=CC=C(O2)CSCC3=CC=CC=C3Cl
| 0
|
CC1=C(C=C(C=C1)N=C(N)N)C
| 0
|
C/C(=C\1/CCC2(C1=CC3=C(O2)C=CC4=C(C(=CC(=C43)OC)C(=O)O)O)C)/C=O
| 0
|
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
| 0
|
CCCCOC1=C(C(=O)C1=O)N(CCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
| 0
|
COC1=CC=CC(=C1OC)/C=C/C(=O)OCC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O
| 0
|
CC1=CSC(=N1)NC(=O)C2=CC(=NN2CC3=CC=CC=C3)C(C)(C)C
| 0
|
CC1(C(CC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)S(=O)(=O)O)C
| 0
|
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)NCC4=CN(N=N4)C5=C6C=CC(=CC6=NC=C5)Cl
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(CC3)CC4=CC=C(C=C4)Cl)O
| 0
|
CCCCCCCN1C=C[N+](=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
| 0
|
CCC1=CC=CC=C1/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)NC3=C(C(=CC=C3)Cl)Cl
| 0
|
C[C@@H]1[C@@H]([C@]2(C[C@]13C(=CC2=O)OCO3)CC=C)C4=CC(=C(C(=C4)OC)OC)OC
| 0
|
CC1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)CNCC4=CC=CC=C4
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC=C(C=C3)C(F)(F)F
| 0
|
C1CN1CCO
| 0
|
CC(C)(C)OOCN1CCC(CC1)C2=CC=CC=C2
| 0
|
C[N+]1=CN(C=C1)CCCCN2C=C[N+](=C2)C.[I-].[I-]
| 0
|
CCCC[C@]1([C@H](CC(OO1)(CCCC)CCCC)C(=O)OC)OC
| 0
|
CC1=CC2=C(C=C1)N3C(=N2)C4=CC=CC=C4C3(CC5=CC=C(C=C5)SC)O
| 0
|
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)OC3=CC(=CC=C3)F
| 0
|
C1CCC2(CC1)OOC(OO2)C3=CC=CC=C3
| 0
|
C1=NC2=C(N1)C(=NC=N2)NN
| 0
|
CC(C)C[C@@H](C(=O)NNC1=C(C(=O)C1=O)OC)NC(=O)OC(C)(C)C
| 0
|
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F)OC)OC
| 0
|
CN1C=CC(=NC2=CC=CC(=C2)CCC3=CC=CC=C3)C(=C1)N.C(F)(F)(F)S(=O)(=O)O
| 0
|
CCCCCCCCCCOC(=O)C[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)O
| 0
|
CC(=O)OCCCCCCCCCCC(C#CC#CC(C=C)OC(=O)C)O
| 0
|
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O
| 0
|
CCCSCC1=C(C2=CC=CC=C2C(=O)C1=O)O
| 0
|
C1C2C(O2)C(OO1)(C3=CC=CC=C3)C4=CC=CC=C4
| 0
|
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)/C=C/C3=CC(=C(C(=C3)OC)O)OC
| 0
|
C1=CC(=CC(=C1)OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)C3N=C(N=C(N3C4=CC(=CC=C4)Cl)N)N
| 0
|
CC1=CC(=O)C[C@@H]2[C@@]1(CC[C@H]([C@@]2(C)CCC3=CCOC3=O)COCC4=CC=C(C=C4)Cl)C
| 0
|
C1=CC(=CC=C1C2=C(N(C3=C([N+]2=O)C=CC(=C3)C(F)(F)F)[O-])C#N)Cl
| 0
|
CC(C)C[C@@H](C(=O)NN(CCC1=CC=CC=C1)C(=O)/C=C/S(=O)(=O)C)NC(=O)OC(C)(C)C
| 0
|
COC1=C(C=C(C=C1)[C@H](CNC(=O)/C=C/C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3)OC
| 0
|
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=CC=C2
| 0
|
CCOC(=O)CC1=CC=C(C=C1)CC2=CN(C=N2)CC3=CC=CC=C3
| 0
|
C1CCC2(C(C1)C3CCCCC3(OO2)OC(=O)CC(=O)O)O
| 0
|
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)NO
| 0
|
CN1C(=CC(=O)C(=C1CN2CCOCC2)O)CO
| 0
|
[B-](F)(F)(F)F.C[N+]1=C(N(N=C1C2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4
| 0
|
COC1=CC=CC2=C1C[C@@H]3[C@@H](C4=C(C=CC=C4OC)O[C@@]3(O2)C5=CC=CC=C5)/C=C/C6=CC=CC=C6
| 0
|
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCC3=CN(N=N3)CC(CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O)O
| 0
|
C1CC1NC(=O)C2=C(CSC2=NC3=CC4=CC=CC=C4C=C3)O
| 0
|
C1=CC2=C(N=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CSC=N4)Cl
| 0
|
CC1(OC(=O)C(=CC2=CC=CC=C2[N+](=O)[O-])C(=O)O1)C
| 0
|
C1CCN(CC1)C23CCN(C(C(C2)C4=CC=C(C=C4)Cl)C(C3)C5=CC=C(C=C5)Cl)CC(=O)N
| 0
|
C1=CC=C(C=C1)CNC2=CC=C(C=C2)/C=C\3/C(=O)C4=CC=CC=C4O3
| 0
|
CCCNC(=O)C1=CC=C(C=C1)C2OOC(OO2)C3=CC=C(C=C3)C
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.