formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C20H34O3
|
C/C1=C/C[C@H](C(C)(C)O)CC/C(C)=C\CCC(C(=O)O)CCC1
| 1
|
C10H15N5O2
|
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
| 0
|
C30H53BrO7
|
CC(C)(O)[C@@H](O)CC[C@@](C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
| 1
|
C20H32O4
|
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC[C@H](C)CC(=O)O
| 1
|
C80H142N16O16
|
C/C=C(/NC(=O)[C@@H](O)[C@@H](C)CC)C(=O)NC(CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC
| 1
|
C25H15N3O4
|
O=C1C2=CC=CC=C2C2=C3C(=CC=N2)C2=CC(OCC4=CC=C([N+](=O)[O-])C=C4)=CC=C2N13
| 1
|
C22H32O8
|
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O
| 1
|
C21H14O6
|
CO[C@@H]1/C(=N\O)C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4C(=C5C6=CC=CC=C6N2C5=C31)C(=O)N[C@H]4O
| 0
|
C19H17N3O3
|
C1=COC(C2=NN=C([C@H]3CCN(CC4=CC5=CC=CC=C5O4)C3)O2)=C1
| 1
|
C19H29N3S
|
CCCCN(CCO)CCCC
| 0
|
C66H77N3O9
|
CCCCCC/C=C\CC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C\C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)OC1)C(C)C)C(C)C
| 0
|
C11H18N2O3
|
CC(C)(O)[C@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](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)[C@@H]3CC[C@]12C
| 0
|
C11H23N3O4
|
CC(C)C[C@H](NC(=O)CN1C(=O)NC2=CC=CC=C2C1=O)C(=O)N1CCC[C@H]1C(=O)O
| 0
|
C38H47NO18
|
C[C@@H]1CC2=C(C(O)=C3C(C4=C(O)C(=O)C(=O)C5=C4C=C4C(=C5O)[C@@H](C)O[C@H](C)[C@H]4O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC3=C2O)[C@@H](C)O1
| 0
|
C17H18O10
|
COC1=CC2=C(C(=O)[C@@](O)(CC3=CC=C(O)C=C3)CO2)C(OC)=C1OC
| 0
|
C9H10O2
|
CC1=CC=C(C(=O)O)C=C1C
| 1
|
C11H7N3O
|
CC1=CC=C2N=C3C(=O)N=CN=C3C2=C1
| 1
|
C29H23NO5
|
CC1=CC(C)=C(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3C3=CC=CC=C3)C(=O)C3=CC=CC=C3C2=O)C(C)=C1
| 1
|
C67H112O6
|
CC1=C2C(=O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2O[C@H]1O
| 0
|
C31H30O7
|
C[C@@H]1CCCC(=O)CCCC=CC2=CC3=C(C(O)=C2C(=O)O1)[C@H](C1=CC=C(C2=CC=CC=C2)O1)CC(=O)O3
| 1
|
C28H38O11
|
C=C(C)[C@]12CC(OC(C)=O)=C(C)C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(O)CO[C@H]2[C@H]31
| 1
|
C13H18O2
|
O=C1[C@@H]2CCC[C@H]1[C@]13CCCC[C@@]1(C2)O3
| 1
|
C9H15NO9
|
COC1=C[C@]23CCCN2CCC2=CC4=C(C=C2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)[C@H](O)C(=O)O)OCO4
| 0
|
C42H68O14
|
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
| 1
|
C23H26N2O5
|
CC(=O)O[C@H]1CC(=O)O[C@@]2(C)CO[C@H]3[C@@H](OC(=O)C(O)C(C)C)[C@]4(C)[C@H](CC[C@@]5(C)[C@H](C6=COC=C6)OC(=O)[C@H]6O[C@@]645)[C@]1(C)[C@@H]32
| 0
|
C16H16ClNO6
|
O=C[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3Cl)C(=O)[C@@H]12
| 0
|
C35H34O8
|
COC1=CC(O)=C([C@@H]2C[C@H](CCC3=CC=C(O)C=C3)O[C@H](C3=CC=C(O)C=C3)C2)C2=C1C(=O)C[C@H](C1=CC=C(O)C=C1)O2
| 1
|
C27H22O18
|
O=C(O[C@@H]1O[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H](C1O)[C@H]2O)C1=CC(O)=C(O)C(O)=C1
| 1
|
C11H16O4
|
COC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C
| 1
|
C42H82O5
|
CC(=O)OCC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
| 0
|
C16H21N3O3
|
CCNC(=O)N1CC[C@]2(C1)C(=O)N(C)C1=CC=C(OC)C=C12
| 1
|
C28H36O14
|
COC1=CC=C(C(=O)OC[C@@]2(O)CO[C@@H](OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)C=C1OC
| 1
|
C58H112O6
|
CCC(=O)O[C@@H]1C(=O)[C@@]2(C)C(CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]32C)[C@@]2(C)C=CC(=O)[C@@H](C)C12
| 0
|
C30H34O7
|
COC1=C2C=C(C(=O)C3=CC=CC(NC(=O)C4=CC=C5OCOC5=C4)=C3)N(C)CCC2=C(Br)C2=C1OCO2
| 0
|
C21H22O6
|
COC1=CC(O)=C2C[C@H](O)C(C)(C)OC2=C1C(=O)/C=C/C1=CC=C(O)C=C1
| 1
|
C29H24ClN3O4
|
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(C)=O
| 0
|
C20H24O5
|
C[C@H]1CC(=O)[C@@]23CO[C@H]4O[C@H](C5=COC=C5)C[C@]41[C@H]2CCC[C@]31CO1
| 1
|
C35H60O2S
|
CN1[C@@H](CCC(=O)NC2=CC=CC=C2)CNC(=O)[C@@H]2[C@H]1CCN2CC1=NC2=CC=CC=C2N1C
| 0
|
C19H17BrO4
|
CCOC(=O)C1=C(C)OC2=CC(Br)=C(OCC3=CC=CC=C3)C=C12
| 1
|
C15H26N
|
C[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1
| 1
|
C54H104O6
|
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
| 1
|
C19H28NO6
|
CC(=O)O[C@@H]1O[C@@H]2CO[C@H](C3=CC=C([N+](=O)[O-])O3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
| 0
|
C21H20O6
|
CC(=O)O[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
| 0
|
C44H57N3O8
|
C[C@@H]([C@H]1C[C@@]2(O)C=C[C@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@H]3/C=C/C1=CC=CC=C1)[C@H](CN=C(N)N)[C@@]1(O)CCCC(C(=O)O)=C1O
| 1
|
C25H32O8
|
CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5C[C@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](OC)[C@H]7O)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
| 0
|
C18H36O3
|
CC(=O)OCC[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]12C
| 0
|
C32H44N6O6
|
NC(N)=NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1
| 1
|
C35H56O6
|
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC
| 0
|
C27H20O6
|
O=C1OC(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)C2=C(C3=CC=C(O)C=C3)C=CC(CO)=C12
| 1
|
C30H34N2O5
|
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)O[C@@]12CC[C@H](C1=COC(=O)C=C1)[C@@]2(C)C(=O)O
| 0
|
C17H18O4
|
OC[C@@H](O)[C@@H](/C=C/C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
| 1
|
C25H29N5O
|
CN1N=C(C2=CC=CC=C2)C=C1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC=CC=C1
| 1
|
C34H48N4O5
|
COC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCN2CCC[C@H](C)C2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1
| 1
|
C41H70NO8P
|
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
| 1
|
C26H34O7
|
C=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
| 1
|
C22H30O6
|
C/C1=C\[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@@](C)(O)/C=C/C1
| 0
|
C21H19N3O5
|
COC1=CC2=C(C=C1OC)C1=CC(NC3=CC=C(C(=O)O)C=C3)=NC(=O)N1CC2
| 1
|
C57H94O6
|
CC(=O)NC1=CC=CC(NC2=NC3=C(C#N)C=NN3C(NC3=CC=CC=C3)=N2)=C1
| 0
|
C26H43NO5
|
COC1=CC=C2C(OC)=C(C[C@H](O)C(C)(C)O)C(=O)N(C)C2=C1OC
| 0
|
C23H23N3O3
|
COC1=CC2=C(C=C1OC)C1=CC(N3C4=CC=CC=C4C[C@@H]3C)=NC(=O)N1CC2
| 1
|
C32H46O11
|
CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)C4=COC=C4)[C@]2(COC(C)=O)[C@H]1OC(=O)[C@@H](C)CC)C(C)(C)O3
| 1
|
C36H50N4O4
|
CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCC1=CC=C(O)C(OCN2C=C3NC=C(CC4=CC=CC(C(N)N)=C4)C3=C2)=C1
| 1
|
C25H38O3
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](C)[C@]2(C)C(C)=O)C1
| 1
|
C11H14O4
|
C[C@H]1[C@H]2CCC3=C(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OO)CC[C@@]34C)[C@@]2(C)CC[C@@H]1O
| 0
|
C23H18ClN3O2
|
NC1=NC=C(C2=CC=CC=C2)C(C2=CC=C(OCC3=CC=CC=C3Cl)C=C2O)=N1
| 1
|
C32H32N4O3
|
C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@H]3[C@](C)(CC[C@@H]21)[C@H](O)C=C[C@]3(C)O
| 0
|
C21H28N4O4S
|
CC1=CC=C(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C(C)(C)C)=N2)C=C1
| 1
|
C20H32O6
|
CC1(C)[C@H]2O[C@H]2[C@@H]2[C@](C)(O)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]4(C)O)[C@H](O)[C@@H](O)[C@@]21O
| 1
|
C63H106O6
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
| 1
|
C20H24O8
|
C[C@@H]1O[C@@H](OC[C@@]2(O)CO[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@H](O)[C@@H]4O)O[C@H]3C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C63H118O6
|
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
| 1
|
C27H30O17
|
CC(C)=CCC1=C2O[C@@H](C)C(C)(C)C2=C2OC3=C(O)C=CC=C3C(=O)C2=C1O
| 0
|
C18H17NO4
|
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(=C/C)COC(C)=O)CC(=C)[C@H]1C[C@H](O)[C@@H](C)[C@H]21
| 0
|
C12H16O2
|
C[C@@H](CCCC(=O)O)C1=CC=CC=C1
| 1
|
C15H24O
|
CC1(C)CCC[C@]2(C)[C@H](C=O)[C@H]3CC[C@@H]2[C@H]31
| 1
|
C16H23NO4
|
COC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C1)C(C)C
| 0
|
C83H91N3O8S4
|
NC(N)C1=CC2=C3C=C1CSSC[C@@H]1C[C@@]4(C=CC(=O)CCC5=CC(=C(O)C=C5)OCCC5=CC(=C(O)C=C5)[C@@H]3CC(=O)C3=C(CC#C2)NC=C3)C[C@]1(O)[C@H]1C=C2CC#C[C@@H]3C[C@H]5CC[C@@]67C=C[C@@](C[C@H]24)(C[C@]5(O)[C@H]2CCC4(CCCC4)[C@@H]32)[C@@H]6CC2=CC=CC=C2[C@H](CO)[C@H]7CSS1
| 1
|
C24H30N2O6
|
CC1(C)CC(=O)C2=C(O)C=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3CCCC(=O)N3C4)C=C2O1
| 1
|
C28H25NO5
|
CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C3=C(C=C12)CN(C1=CC=C2OCCOC2=C1)CO3
| 1
|
C57H90O6
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC
| 1
|
C25H44O8
|
C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
| 1
|
C26H41NO8
|
CCN1C[C@]2(COC)CC[C@H](O)[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](O)[C@H]23)[C@@H]14
| 1
|
C25H34O3
|
NC1=CC=CC(O)=C1
| 0
|
C15H22Br2O3
|
C1=CC=C(CNC2=CC=NC=C2)C=C1
| 0
|
C28H46O5
|
C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
| 1
|
C29H43N3O2
|
CC(=O)NC[C@H](C)CCC1=NN=C2C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C1C
| 1
|
C21H19N3O4S
|
CC1=CC=C(S(=O)(=O)N2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)C=C1
| 1
|
C28H48O5
|
C=C(C=O)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)[C@H](O)/C(C)=C/[C@H](CO)CCCCCC)[C@]23O[C@@H]3C1=O
| 0
|
C17H20O6
|
C/C=C(/C)C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1COC(=O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)C=C1
| 0
|
C20H16N2O2
|
COCCOC(=O)NCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](C)(OP(C)(=O)OCC2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)C[C@H]1O
| 0
|
C8H6O4
|
CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]12C
| 0
|
C22H21NO5
|
CCC(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
| 0
|
C14H20O4
|
CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O
| 1
|
C23H26O4
|
CC1=CC[C@H]2[C@H](CCC(=O)C2(C)C)[C@H]1COC1=CC=C2C=CC(=O)OC2=C1
| 1
|
C13H17NO
|
C=CC1=C2ON=NN2C=C1
| 0
|
C24H30O8
|
CCCCCC1=CC(OC)=CC(OC)=C1C(=O)OC1=C(O)C=C(CCC)C(C(=O)O)=C1O
| 1
|
C18H20O6
|
COC1=C(O)C=C([C@H]2COC3=CC(O)=CC=C3C2)C(OC)=C1OC
| 1
|
C24H19NO7
|
C#CC1=CC=CC(C2=CC(=O)N(C)C3=CC=C([C@](O)(C4=CC=C(Cl)C=C4)C4=CN=CN4C)C=C23)=C1
| 0
|
C25H28O9
|
CC(C)[C@@H]1CCC2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)[C@H]1O
| 0
|
C36H54O12
|
CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
| 0
|
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