formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C23H23N3O3
|
O=C1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=CC=CC=C3)N2C(=O)CN1CCCO
| 1
|
C15H16N2O
|
CC1(C)CC(=O)C=C(NC2=CC=CC=C2C#N)C1
| 1
|
C22H20O12
|
COC1=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)=CC(O)=C2C1=O
| 1
|
C44H76NO10P
|
CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1
| 1
|
C23H29BrCl2N6O7
|
NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)NC2=CC=CC=C2Br)[C@@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1
| 1
|
C22H24O10
|
COC1=CC=C([C@H]2OC3=CC(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)=CC(O)=C3C(=O)[C@@H]2O)C=C1
| 1
|
C17H24O5
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
| 0
|
C26H22N2O
|
CCC(C)(C)C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
| 0
|
C27H36O6
|
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@@H](OC(C)=O)[C@@H]5[C@](OC)(C[C@@H]6OC)[C@@](O)([C@H](OC)[C@H]23)[C@@H]14
| 0
|
C20H18O11
|
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H](C(=O)O)[C@](O)(CC1=CC=C(O)C(O)=C1)C(=O)O
| 1
|
C15H10O8
|
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=CC(O)=CC=C1C2=O
| 0
|
C58H66O11
|
CC(C)=C1CCC2=CC=C(C=C2)[C@H]2CC[C@H](C3=CC=CC(CC4=CC=CC=C4)=C3)C[C@H]2CC(=O)O[C@@H]2C3=C(C=CC4=C3OC(=O)C([C@H](CCO)COCO)=C4CO)O[C@@](C)(C3CCCC3)[C@H]2OC1=O
| 1
|
C14H14O5
|
CC1=CC[C@@]2(CC1)C(C)=CC[C@H](Br)C2(C)C
| 0
|
C31H42O9
|
CCCCCCCCCCCCCCCC(=O)C1C(=O)CCCC1=O
| 0
|
C15H16O5
|
COC1=CC=C2C=CC(=O)OC2=C1[C@@H]1O[C@@H]1C(C)(C)O
| 1
|
C24H18BrNO3
|
CC1=CC=C(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC=CC=C4Br)=CC=C3O2)C=C1
| 1
|
C29H38O3
|
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@@](O)(C#CC5=CC=CC=C5)[C@]4(C)CC[C@@H]32)C1
| 1
|
C15H24O2
|
C=C(C)[C@H](CC[C@@]1(C)[C@H]2C[C@@H]3[C@H](C2)[C@@]31C)OO
| 1
|
C18H26N2O4
|
C=C1[C@@H](OC(C)=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12COC3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O
| 0
|
C12H16O4
|
CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2O
| 1
|
C42H82NO8P
|
C[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@H]2[C@]12C[C@@H](C1=COC=C1)OC2=O)[C@@H]1O[C@]13C
| 0
|
C15H22O2
|
C[C@@H]1C[C@H]2O[C@@]23[C@@H]1[C@H]1[C@@H](CC(=O)[C@@H]3C)C1(C)C
| 1
|
C23H28O11
|
[C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32
| 0
|
C15H20O4
|
CO[C@@H]1C[C@H]2O[C@H](C)[C@@H](C)C3=C2C(=CC(O)=C3C)O1
| 1
|
C20H21NO6
|
CCCOC1=CC=C([C@@H](CC(=O)O)NC(=O)C2=CC=C3OCOC3=C2)C=C1
| 1
|
C15H22O2
|
CC1=CC(=O)[C@H](C)[C@@]1(C)C1CC(C)(C)CC1=O
| 1
|
C26H23NO4
|
COC1=CC=CC=C1[C@@H]1C(C(=O)C2=CC=CC=C2)=C(O)C(=O)N1CCC1=CC=CC=C1
| 1
|
C28H38N4O4S
|
CC(=O)N1CCN(C(=O)C[C@@H]2C3=C(C[C@@H]4[C@](C)(CO)[C@H](O)CC[C@]42C)SC(NC2=CC=CC=C2)=N3)CC1
| 1
|
C17H22N4O3
|
COC1=CC=C(C2=NOC([C@@H]3CCCN3C3CCOCC3)=N2)C=N1
| 1
|
C54H82O25
|
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 1
|
C51H70ClN7O15
|
C1=CC=C2C(=C1)NC1=[14CH]N=CC=C12
| 0
|
C18H12ClN5O2S
|
CSC1=NN=C2C3=CC=CC=C3N[C@]3(OC2=N1)C(=O)NC1=CC=C(Cl)C=C13
| 1
|
C22H26O7
|
COC(=O)C1=CC=C[C@H]2[C@@]1(C(=O)OC)CC[C@@H](C)[C@@]2(CCC1=COC=C1)C(=O)O
| 1
|
C23H19NO3
|
CC1=CC(C)=CC(N2COC3=CC=C4C(=C3C2)OC(=O)C2=CC=CC=C24)=C1
| 1
|
C29H27NO2
|
CC1=CC=C(N2C(=O)[C@@H]3[C@@H]4C5=CC=CC=C5[C@H](C5=CC(C(C)C)=CC=C54)[C@H]3C2=O)C(C)=C1
| 1
|
C12H12O
|
O=C(CN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)C1=CC=C2OCCOC2=C1
| 0
|
C16H24O4
|
C[C@@H]1CCCC=C[C@H]2C[C@@H](O)C[C@@H]2[C@@H](O)/C=C\C(=O)O1
| 1
|
C29H48O3
|
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
| 1
|
C22H30O7
|
CO/C=C(/C(=O)OC)[C@H](C)[C@H](/C=C/C1=CC=C2OC[C@H](O)C(C)(C)OC2=C1)OC
| 1
|
C25H24ClNO7
|
CC1=CC(C)=C2C(C3=CC=CC=C3)=NN(C3=CC=CC=C3)C2=N1
| 0
|
C53H94O6
|
C/C(=C\C=C\[C@@H](C)O)C(=O)C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C
| 0
|
C15H18N4O3
|
C[C@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=CC=C[C@H]32
| 0
|
C32H32O8
|
CC1=CC=C2NC3=NC(N/N=C/[C@@H]4C[C@H]5C(=CCCC5(C)C)C[C@H]4C)=NN=C3C2=C1
| 0
|
C60H90O24
|
CC(=O)O[C@@H]1[C@H]2[C@@H](C(=O)OC3=CC=CC=C3)[C@@H](C(=O)OC3=CC=CC=C3)[C@]3(C)[C@@H](O)CC[C@@H](C)[C@@]13OC2(C)C
| 0
|
C39H62O12
|
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC(=O)[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@H]3O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](COC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
| 0
|
C14H15NO
|
N[C@H](C1=CC=CC=C1)[C@H](O)C1=CC=CC=C1
| 1
|
C17H26O7
|
O=C1OC2=C(CN3CCN(CCO)CC3)C(O)=CC=C2C=C1C1=NC2=CC=CC=C2S1
| 0
|
C31H42O7
|
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)C(=O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
| 0
|
C27H17NO6
|
COC1=CC=C2C3=C(C4=CC=CC=C4C3=O)N(C3=CC=C4OC(=O)C=CC4=C3)C(=O)C2=C1OC
| 1
|
C22H24O8
|
CCCC1OC(C)=CC2=CC3=C(C(=O)C([C@@H]4OC[C@@H](O)[C@H](CO)O4)=CC3=O)C(O)=C21
| 1
|
C16H19BrO5S
|
O=S(=O)(O)OC[C@@H](O)C#CC#CCCCCCCC#C/C=C/Br
| 1
|
C12H12O4
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\CCCCCC
| 0
|
C21H20N2O5
|
COC1=CC=C2OC(C3=NOC(CC4=CC=C(OC)C(OC)=C4)=N3)=C(C)C2=C1
| 1
|
C31H39NO5
|
CCC/C=C/C=C/C(=O)O[C@H]1[C@H]2C=C3C[C@@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]4C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]5C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(OC(=O)C2)O3)O5)O4
| 0
|
C18H20O5
|
CC1=CC=C2C(C3=C(NC(=O)C4=CC=CS4)C4=CC=CC=C4O3)=CC(=O)OC2=C1
| 0
|
C17H12Cl2O5
|
C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2C3CC[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
| 0
|
C62H60N14O18S5
|
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C28H39NO4
|
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/CO)[C@@H]1CC(=O)OC[C@@H](OC)C1=CC=C(O)C(O)=C1
| 0
|
C25H24N4O5
|
CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
| 0
|
C5H12NO3S
|
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
| 0
|
C20H32O3
|
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@@H]1O
| 1
|
C11H21N3O3
|
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3OC(C)=O)C(OC(C)=O)=C2)C(OC(C)=O)=C1
| 0
|
C51H98O6
|
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
| 0
|
C21H25NO2
|
C[C@H](O)CCC1=CC=C2CC[C@H](C)N(C(=O)C3=CC=CC=C3)C2=C1
| 1
|
C23H28O9
|
[2H]C([2H])=C1CC[C@H](O)C/C1=C([2H])/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
| 0
|
C21H32O3
|
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C[C@H](OC)OC1=O
| 1
|
C24H21NO6
|
CC1=C(CCC(=O)NCCC(=O)O)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3
| 1
|
C23H28O7
|
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(O)C(OC)=C1OC)C(=O)[C@H](C)[C@H](C)C2
| 1
|
C18H18O6
|
NCC(CC[C@H](N)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O
| 0
|
C53H102O6
|
CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
| 1
|
C19H22N2O4
|
CN(CCC1=CC=CC=C1)C[C@@H]1OC[C@H](NC(=O)C2CCOCC2)[C@H]1O
| 0
|
C28H34O10
|
CO[C@@H]1CC(=O)/C=C/C[C@@H](C)OC(=O)C[C@H](O)C1
| 0
|
C27H36N2O5
|
CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC[N+]2=CC3=NC=C(CCCOC)C3=C2)=C1
| 1
|
C38H72O6
|
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
| 1
|
C17H12O5
|
CC(=O)C1=C(C)C=C2C(=O)C3=CC=CC(O)=C3C(=O)C2=C1O
| 1
|
C25H24O5
|
COC1=C(C2=CC=CC=C2)C=C(OC)C2=C1OC1=CC(O)=C(OCC=C(C)C)C=C12
| 1
|
C23H33NO3
|
COC1=CC=C(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(C3=CC=CC=C3)CC2)C=C1
| 0
|
C15H16O3
|
CC1=CC(=O)OC2=CC(O[C@H](C)C(=O)NCCC(=O)O)=CC=C12
| 0
|
C32H41NO4
|
CC1=C[C@@]2(C)[C@@H]3C(C)=C[C@@]4(C)C[C@@H](C)CC[C@H]4[C@@H]3C(=O)[C@]23C(=O)N[C@@](O)(CC2=CC=C(O)C=C2)[C@@H]3[C@@H]1C
| 1
|
C17H20O4
|
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
| 0
|
C15H18N2O
|
C=C(/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
| 0
|
C29H24ClN3O9
|
CCCCC1=CC(O)=CC2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O
| 0
|
C14H27NO6.ClH
|
C=C(CCC=C(C)C)CCC1=C(O)C=CC2=C1OC(=O)C=C2
| 0
|
C27H40O6
|
COC(C)(C)/C=C/C[C@@]1(C)CC=C2CO[C@H]3C[C@](C)(OC)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C
| 1
|
C32H38O18
|
C[C@@H]1O[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)[C@@H](O)[C@H](O)[C@H]1O
| 1
|
C45H86O6
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C
| 1
|
C19H19NO2
|
CC1(C)CC(=O)C2=C(C1)N1CCC3=CC=CC=C3C1=CC2=O
| 1
|
C16H26O5
|
COC1=CC=C(CCNC(=O)N[C@@H](CC(C)C)C(=O)O)C=C1OC
| 0
|
C27H38O15
|
C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H](C(=O)O)[C@H]1CC[C@H](C)[C@H]1C(=O)O
| 1
|
C19H19ClN2O5
|
COC1=CC=C(Cl)C=C1NC(=O)C1=CC=C(NC(=O)CCCC(=O)O)C=C1
| 1
|
C7H9N5
|
CC(=O)O[C@@H]1CCC2=C3CC[C@@H]4CCC[C@H]4OC3=C(O)C(=C2)CN2C[C@@](CC3=CC=NC(N)=C3)(CC/N=C(/N)N[C@]3(CCC[C@]34CCCC4)SSC[C@]3(CCCC[C@H](O)C1)CCCC3)CC2=O
| 0
|
C23H25NO5
|
C[C@@H]1O[C@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C40H47N2O6
|
COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(O)C(=C1)C1=CC(=CC=C1OC)C[C@H]3[N+](C)(C)CC2)[N+](C)(C)CC4
| 1
|
C20H26O5
|
C=C1C[C@@H](C(=O)O)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O
| 0
|
C15H16N2O4
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
| 0
|
C13H17NO3
|
CCC(C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@@H](OC(=O)C4=COC=C4)[C@]2(COC(C)=O)[C@H]1OC(=O)C1=COC=C1)[C@H]3OC(C)=O
| 0
|
C20H16N2O4
|
CC1=CC(=O)OC2=CC(OCC(=O)NC3=CC=CC4=C3C=CN4)=CC=C12
| 1
|
C24H15NO6
|
COC1=CC(O)=CC([C@@H]2OC3=CC=C4C(=C3[C@H]2COC(C)=O)CCC2=CC(O)=CC(OC)=C24)=C1
| 0
|
C19H35N3
|
O=C1C(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
| 0
|
C23H31NO3
|
CC1=CCC[C@H]2[C@](C)(CC3=CC(O)=CC4=C3OC(=O)N4C)[C@@H](C)CC[C@]12C
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.