formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C26H28O14
|
COCCN1C(=O)C2=CC=CC=C2C(C(=O)N[C@H](C(=O)OC)C(C)C)C12CCCCC2
| 0
|
C25H36O3
|
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
| 0
|
C27H23NO2
|
CC1=CC=CC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C2=CC=CC=C2)C=C[C@H]3C2=CC=CC=C2)=C1
| 1
|
C34H48O10
|
CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
| 0
|
C23H24O11
|
COC1=CC(O)=C2OC(C3=CC=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=O)C2=C1OC
| 1
|
C19H28O3
|
COC1=CC=C(C(=O)OC2=CC=C3C4=C(CCCC4)C(=O)OC3=C2)C=C1
| 0
|
C55H106O6
|
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
| 1
|
C9H7NO2
|
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
| 0
|
C21H28O2
|
CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O
| 1
|
C39H65NO14
|
CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2CC(N(C)C)C(O)C(C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@H]1COC1OC(C)C(O)C(OC)C1OC
| 1
|
C12H5Br5O3
|
OC1=CC(Br)=C(Br)C(Br)=C1OC1=C(Br)C=CC(Br)=C1O
| 1
|
C24H27BrN2O3
|
CCOC(=O)C1=C(CN2CCCCC2)N(CC2=CC=CC=C2)C2=CC(Br)=C(O)C=C12
| 1
|
C22H32O6
|
CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1[C@@H](OC=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C
| 1
|
C17H24O14
|
COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)(CC(=O)O)C1CC(=O)O
| 1
|
C23H22O13
|
C=C(CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12
| 0
|
C24H35N2O4
|
COC(=O)[C@@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC(Br)=CC4=C3OCOC4)OC2=C1
| 0
|
C57H104O6
|
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
| 1
|
C29H22O7
|
COC1=CC=C(C2=COC3=C4C(=CC(OC)=C3C2=O)OC(=O)C[C@H]4C2=CC3=CC=CC=C3OC2)C=C1
| 1
|
C22H27NO7
|
COC1=CC(CC[C@@H](O)[C@@H]2C(=O)C[C@H](C3=CC(O)=C(O)C(OC[C@@H]4C=CC[C@@H](C)C4)=C3)CCC3=C(C=CC4=CC(O)=CC=C34)NC3=NC=CC(=C3)[C@]23CCC[C@@H]3CC2=CC=CN2)=CC=C1O
| 0
|
C35H60O11
|
CO[C@H]([C@@H](C)[C@H]1OC2(CC[C@@](C)(C3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O
| 1
|
C27H36O11
|
CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
| 1
|
C13H18O7
|
CC1=CC(O)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1
| 1
|
C17H21NO6
|
COC1=CC=C2C3=C(C(=O)N(C)C2=C1OC)[C@@H](O)[C@H](O)C(C)(C)O3
| 1
|
C19H17N3O3
|
C=C1[C@@H](OC(=O)C2=CC=CC=C2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
| 0
|
C12H15NO
|
CC[C@@]12CCCN3CC[C@@]4(O)C5=CC=CC=C5N(C(=O)CC1)[C@]324
| 0
|
C13H22O
|
CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC3=C(C(=O)[C@@]12C)C(C)=NN3C1=CC=C(C(=O)O)C=C1
| 0
|
C48H76O20
|
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C(=O)N1C
| 0
|
C47H76NO8P
|
COC1=CC([N+](=O)[O-])=C2NC(C(=O)O)=C(CCNC(C)=O)C2=C1
| 0
|
C37H38O19
|
COC1=CC(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C\C4=CC=C(O)C(O)=C4)C=C3O2)=CC=C1O
| 1
|
C7H15NO3
|
C[N+](C)(C)C[C@H](O)CC(=O)[O-]
| 1
|
C57H102O6
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
| 1
|
C25H30O10
|
O=C1CCC2=CC=C(O)C(=C2)C2=CC(=CC=C2O)C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C[C@H]1O
| 1
|
C10H16N4O4S
|
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
| 0
|
C15H18N4O4
|
COCC(=O)NCCCNC(=O)C1=NC2=CC=CC=C2C(=O)N1
| 1
|
C39H44O8
|
C=C1[C@H](OC(=O)C2=CC=CC=C2)C[C@H]2[C@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](CC(=O)C4=CC=CC=C4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
| 1
|
C52H47N3O19
|
COC1=CC=C(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O
| 0
|
C24H29N5O4
|
COC1=CC=C([C@H]2CN3[C@@H](N[C@H]4[C@H]3C(=O)N(C)C(=O)N4C)N2C[C@@H](O)C2=CC=CC=C2)C=C1
| 1
|
C26H34N2O4
|
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13
| 0
|
C19H20O6
|
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCN(C(O)(C5=CC=CC=C5)C5=CC=CC=C5)CC4)[C@H]3CC21O
| 0
|
C20H22O11
|
O[C@@H]1C[C@@H](C2=NC(C3=CN=CC=N3)=NO2)N(CC2=NC=CN2)C1
| 0
|
C23H32O6
|
CC1(C)CC(=O)C2=CC(C(=O)O)=CC(O)=C2O1
| 0
|
C21H22O10
|
CCCCC/C=C/C=C/C(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@@H](O)/C=C/C=C/CCCCC)[C@@H](O)[C@H](C3=C(O)C=C(O)C=C3CO)O[C@@H]2CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
| 0
|
C16H22O8
|
CC[C@H]1CN(C(C)=O)CC[C@H]1CC(=O)NCCN1CCCCC1
| 0
|
C23H30N2O5
|
COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCC1=C2NC2=CC(OC)=C(OC)C=C12)C3
| 1
|
C21H24BrNO5
|
COC1=CC([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)=CC(Br)=C1O
| 1
|
C37H54N4O6
|
C=C(C)C1=CC=CC(C(C)C)=C1
| 0
|
C15H16O4
|
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@H]12
| 1
|
C36H45N3O6
|
COC1=CC=C(CCN2C(=O)[C@H]3[C@H](C(=O)NC4=CC=C(C)C(C)=C4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1OC
| 1
|
C28H22O7
|
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C=O)[C@H](OCC)[C@@H](OC(=O)C(C)C)[C@@H]12
| 0
|
C19H35NO2
|
CC[C@@H]1CCCNC(=O)[C@H](CC)C(=O)CC[C@H](CC)CCC1
| 1
|
C13H9NOSe
|
COCCNC(=O)[C@H]1C[N@]2CC[C@H]1C[C@@H]2CN1C=C(C2(O)CCCC2)N=N1
| 0
|
C51H82O21
|
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@H]7O[C@@H](C)[C@H](O[C@H]8O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C
| 1
|
C18H23N3O4
|
CC(C)(O)C1=CC=C(C(C)(C)O)C=C1
| 0
|
C50H80O19
|
CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
| 1
|
C21H29NO4
|
COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCC1=CC=[NH+]C(N)=C1)C(=O)C1=CC=CC(CC(C)C)=C1C2=O
| 0
|
C31H48O6
|
O=C(NCCC1=CNC2=CC=CC=C12)NC1=CC=CC=C1
| 0
|
C46H59N3O8
|
C[C@H]1C[C@@H]2[C@@H](CC(=O)N2C2CCCCC2)[C@@H]1CNC1CCCCC1
| 0
|
C33H45NO7
|
CN1C(=S)CN2C(C3=CC=C(Cl)C=C3)=NO[C@]2(C2=CC=CC=C2)C2=CC(Cl)=CC=C21
| 0
|
C43H51N3O9S
|
CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C3=C(C=C12)C(C1=CC=C(Cl)C=C1)=CO3
| 0
|
C15H24O2
|
CC1=C[C@@H]2OO[C@H]1C[C@@H]2[C@]1(C)CCCC1(C)C
| 1
|
Ga
|
[Ga]
| 1
|
C33H43NO4
|
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)CC[C@]43C)[C@@]1(O)CC/C2=C1\COC(=O)C1
| 0
|
C53H88O22
|
CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1CCC1C3(C=O)CCC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CCC12C
| 1
|
C8H12O5
|
CC1(C)O[C@@H]2[C@H](CO)OC(=O)[C@@H]2O1
| 1
|
C16H12O4
|
C=C1C[C@@H]2C[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)C4=CC=CC=C4)CC[C@@H]3[C@H]12
| 0
|
C21H37NO2
|
CCCOC[N+](C)(C)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
| 1
|
C40H56O3
|
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
| 1
|
C30H29NO6
|
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
| 0
|
C14H24N2O7
|
CN[C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]2[C@@H](NC)[C@H]1O
| 1
|
C20H21N5O2
|
CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](OCC2=CO[C@@H](OC(=O)CC(C)C)[C@@H]3[C@H]2CC[C@]3(O)CO)O[C@H]1CO
| 0
|
C30H40N2O4
|
CO[C@H]1O[C@@H](CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
| 0
|
C29H50O3
|
COC1=CC([C@@H]2O[C@H](C3=CC=C(OC)C(OC)=C3)[C@@H](C)[C@@H]2C)=CC=C1O
| 0
|
C28H26O6
|
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
| 0
|
C14H11ClN2O3
|
[C-]#[N+]/C(Cl)=C/[C@@]1(OC(C)=O)C(=O)N(C)C2=CC=CC=C21
| 1
|
C15H26O
|
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
| 1
|
C27H38O3
|
CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
| 0
|
C12H12O4
|
CC1=CC=C2OC([C@@H](C)O)=CC(=O)C2=C1O
| 1
|
C17H23NO2
|
CC(=O)[C@@]1(O)[C@H](C)CC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
| 0
|
C57H110O6
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
| 0
|
C13H12O7
|
O=C(O)C[C@@H](OC(=O)/C=C/C1=CC=C(O)C=C1)C(=O)O
| 1
|
C22H22N6O2
|
CCOC(=O)[C@H](CSC(C)=O)NC(=O)[C@H](CSC(=O)OCC1=CC=CC=C1)NC(C)=O
| 0
|
C27H30O16
|
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C4=CC(O)=CC(O)=C4C4=CC3=CC=C4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)C3=CC=C(OC4=CC2=CC(=C4O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)OC2=CC=C(C=C2Cl)[C@H]1O)C(Cl)=C3
| 0
|
C15H23Br3O
|
C=C1[C@H](Br)C[C@H]2C(C)(C)[C@@H](Br)CC[C@]2(C)O[C@H]1CBr
| 1
|
C53H102O6
|
CCOC(=O)[C@@H](CC1=CC=C(NC(=O)/C(=C/C2=CC=CC=C2)NC(C)=O)C=C1)N1C(=O)C2=CC=CC=C2C1=O
| 0
|
C28H31N3O2S
|
CCCCN1C(SCC(=O)NC2=CC=CC=C2)=NC2=C(C1=O)C1(CCCC1)CC1=CC=CC=C12
| 1
|
C19H28O7
|
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12
| 0
|
C39H54O6
|
CO[C@H]1C2=C(CC3=CCC[C@H](C)[C@]31C)OC=C2C
| 0
|
C53H50N16O16S2
|
C=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)C1=CC=C2C3=NC(=CS3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\CO)C3=NC(=C(C)O3)C(=O)N[C@H](OC)C3=NC(=CS3)C(=O)N/C(=C\C)C3=NC(=C(C)O3)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C2=N1)C(N)=O
| 1
|
C30H26O11
|
O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=CC=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
C31H36O8
|
CC1(C)CC2=C3C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1=O
| 0
|
C21H19NO6
|
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC(C)CC
| 0
|
C27H33N3O6
|
CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](OC=O)C3=CC=CC=C3)[C@H]2SC1
| 0
|
C16H24O8
|
NC1=NC=C(C2=CC=C(Br)C=C2)C(C2=CC=C(OCC3=CC=C(Br)C=C3)C=C2O)=N1
| 0
|
C19H27NO2S
|
COC1=CC=C(OC)C(N2C=C(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C3=CC=CC=C3C2=O)=C1
| 0
|
C20H25N5O3S
|
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)CC
| 0
|
C20H20N4O4
|
O=C(O)C1=CC=C(CN2CC3=C(C[C@H]2C(=O)NCC2=CC=CO2)N=CN3)C=C1
| 1
|
C36H60N10O11
|
COC(C1=CC=C(O)C=C1)C(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)O
| 1
|
C26H28O6
|
CN1CCC2=C[N+](C)=C3C(=O)C(N)=CC1=C23
| 0
|
C45H67N7O10
|
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
| 1
|
C18H27NO2
|
CCCC1=CC2=C(C=C1OCC1=CC=C(OC)C=C1)OC=C(C1=CC=C3OCCOC3=C1)C2=O
| 0
|
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