formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C67H116O6
|
C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C1O
| 0
|
C13H26
|
C1CCCCCCCCCCCC1
| 1
|
C40H38N6O8
|
CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@@H]2[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21
| 0
|
C22H34O3
|
CC(=O)O[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]13)C(=O)[C@H]2C
| 1
|
C48H71N3O7
|
C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(/C(=O)CC3=CC=CC4=C3[C@H](NC[C@H](C)O)C(=O)N[C@H]4N)C3CCCCC3)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C
| 1
|
C25H34O4
|
CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCC/C(C)=C\CCC2=COC=C2)OC1=O
| 1
|
C33H36N4O4
|
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H](O)[C@@H](O)[C@H]1O
| 0
|
C17H11NO3
|
O=C1C2=NCCC3=C2C(=C2OCOC2=C3)C2=CC=CC=C12
| 1
|
C13H18N6O5S
|
CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3OC(=O)C[C@H]32)[C@]1(C)CO
| 0
|
C20H34N4O2
|
CN(CC1CCCCC1)[C@H]1C[C@H]2C(=O)NC3(CCNCC3)CC(=O)N2C1
| 1
|
C25H19NO6
|
O=C(COC1=CC=C2C(C3=CC=CC=C3)=CC(=O)OC2=C1)NC1=CC=C2OCCOC2=C1
| 1
|
C28H45NO5
|
CCOC1=CC=C(/C=C2\OC3=C(C=CC(O)=C3CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C2=O)C=C1
| 0
|
C27H41NO7
|
COC1=CC=C(CCN2C(=O)N[C@@H](CC(=O)NC3=CC=CC4=C3C=CN4C(C)C)C2=O)C=C1
| 0
|
C21H32N2O3
|
CC1=C[C@@H]2/C=C(/C)CC[C@@H](O)C(=O)[C@@H]3[C@@H](C(=O)O[C@]24C(=O)N[C@@H](CC(C)C)[C@@H]4[C@@H]1C)[C@@]12C(=O)[C@]3(O)C(=O)C(C)=C1[C@H]1O[C@@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(/C)CC[C@@H](O)C(=O)[C@@H]21
| 0
|
C20H22N4O4
|
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC2CCCC2)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)[O-])=C1/N=C(\N)NC
| 0
|
C57H110O6
|
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
| 1
|
C35H43BrN4O6
|
C[C@@H]1/N=C(\O)[C@@H](C)C/C=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)/N=C(/O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C1=O
| 1
|
C31H50O5
|
CC(C(=O)O)[C@@H](C)C1(O)C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C[C@@H](O1)[C@]23C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4
| 1
|
C11H16O3
|
CC1=CC(=O)CC(C)(C)[C@H]1CC(=O)O
| 1
|
C32H44N2O9
|
CC1=C(C2=CC=CC=C2)C2=CC3=C(C=C2O1)OC(=O)C(CC(=O)N[C@H](C(=O)O)C1=CC=CC=C1)=C3C
| 0
|
C19H19NO6
|
COC1=CC2=C(C=C1O)[C@@H]1O[C@@H](O)C3=C(C=CC4=C3OCO4)[C@H]1NCC2
| 1
|
C20H20N6O2
|
CC1=CC=CC(C2=CC=C3NC(=O)[C@@H]4C[C@@H](NS(C)(=O)=O)CCN4C(=O)C3=C2)=C1C
| 0
|
C54H85N7O14
|
CCC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
| 1
|
C19H20O4
|
CCCC(=O)N1C[C@@H](C2=NC(C3=CC=CC=C3)=NO2)C2(CCOCC2)C1
| 0
|
C5H8O3
|
C[C@@H]1C(=O)OC[C@@H]1O
| 1
|
C16H18O6
|
C[C@@H]1CCC[C@@H]2O[C@H]2C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
| 1
|
C55H95N7O16
|
CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H]([C@H](C)CCCCCCCCC[C@H](O)CC(=O)O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
| 1
|
C17H22O
|
O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(C1CC1)[C@@H]3C(=O)NC1CCCCC1
| 0
|
C20H28O2
|
C=CC(C)(C)C1=C(O)C=C(O)C2=C1OC1=C(O)C(O)=CC=C1C2=O
| 0
|
C13H19N3OS
|
CC(C)=CCC[C@](C)(OC[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[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@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
| 0
|
C26H52O5
|
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]
| 0
|
C49H94O6
|
CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
| 1
|
C34H44O16
|
CC(=O)OC[C@]1(O)[C@H]2[C@@H](OC(=O)CC(C)C)OC=C(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/C3=CC=C(O)C=C3)[C@H]2C[C@@H]1OC(C)=O
| 1
|
C22H12Cl4O2
|
ClC1=C(Cl)C(Cl)=C2O[C@H](C3=CC=C4C=C5C=CC=CC5=CC4=C3)COC2=C1Cl
| 1
|
C21H42O3
|
C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1C=C[C@]1(O)COC(=O)C[C@H]21
| 0
|
C58H94O26
|
C=CCOC1=CC=CC=C1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)NC3=CC=CC=C32)[C@@]12C(=O)NC1=CC=CC=C12
| 0
|
C30H46O3
|
C[C@@H](CC(=O)[C@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
| 1
|
C30H37NO13
|
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CCN(C=O)[C@@H]3CC4=CC=CC=C4C1=C23
| 1
|
C20H30O3
|
C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
| 1
|
C28H38O3
|
C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@@H](OCC4=CC=CC=C4)CC[C@]3(C)[C@@H]1CC2
| 0
|
C22H24O7
|
CC1(C)[C@H]2CC[C@@]3(C)OC4=C(C[C@@H]3[C@@]2(C)CC[C@@H]1O)C(=O)C=C(C(=O)O)O4
| 0
|
C18H32O5
|
CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O
| 1
|
C22H36O5
|
C=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)[C@H]2C[C@@H]21)OO
| 1
|
C22H32N4O3
|
CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2=CC3=C(C=C2)OCO3)CC1
| 1
|
C17H21NO6
|
COC1=CC(C(C)=O)=CC=C1OC[C@H](O)CN1C=NC=N1
| 0
|
C81H92N2O11S2
|
CC(C)NC(=O)N1C[C@@H](COCC2CC2)[C@@H]2COC3=CC=CC=C3[C@@H]21
| 0
|
C46H48N2O6
|
C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)C3=CC4=C(C=C3CC[C@@H]12)N(N1C2=CC=CC=C2C2=CC3=C(C=C21)CC[C@H]1[C@](C)(C(=O)O)[C@@H](O)CC[C@]31C)C1=CC=CC=C41
| 1
|
C20H26N2O3S
|
C[C@H]1CC[C@H]2C(C)(C)CC=C[C@]2(C)O1
| 0
|
C33H42O16
|
COC1=CC(/C=C/C(=O)OC/C=C/C2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(OC)=C2)=CC=C1O
| 1
|
C44H50N4O12
|
C[C@H]1CC[C@H](C2=CC(/C=C/C(=O)N3C4=CC(O[C@]5(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(O)C=C4[C@@H](C[C@]4(C5=CC=CC=C5)CCC[C@H]4N)[C@@H]3C(=O)O)=CC=C2O)C2=C1N=CN2
| 1
|
C30H40O2
|
C[C@H]1CC[C@@](C)(C2=CC(=O)C3=CCC[C@H](C)[C@@]3(C)C2)C2=C1C[C@@]1(C)C(=CCC[C@@H]1C)C2=O
| 1
|
C27H44O6
|
CC(=O)O[C@@H]1[C@H]2O[C@@]3(C[C@H](C)[C@H](OC(=O)C4=CC=CC=C4)[C@@H]3/C=C(\C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C1(C)C)[C@@H](OC(C)=O)[C@H]2C
| 0
|
C40H56O
|
O[C@H]1C[C@@]23CC[C@@]14C=CCN1CC[C@]2(C2=CC=CC=C2N3)[C@H]14
| 0
|
C17H30N2O2S
|
O=C(O)C[C@H](CC1=CC=CC=C1)C(=O)O
| 0
|
C27H44O10S
|
C[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](SC[C@@H](O)C(=O)O[C@@H](C)CCCCCC[C@H](O)C=CC(=O)O)C(=O)O1
| 1
|
C29H28ClN5O9
|
COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NCC1=NC(N)=NN1)C1=CC=C2OCOC2=C1)C(=O)C[C@H]3C
| 1
|
C13H20N4O3S
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
| 0
|
C21H20N2O5
|
COC1=CC(C[C@@H]2C(=O)N=C(N)N2C)=CC=C1O
| 0
|
C44H68O19
|
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
| 1
|
C29H32O14
|
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)C(=O)[C@@]4(C)OC(C)=O)[C@@]2(C)C1=O
| 0
|
C48H74O19
|
C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C(=O)O)O[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4[C@]3(C)C=O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
| 1
|
C57H102O6
|
C/C=C/C1=CC(=O)C(Cl)[C@@]1(O)C(=O)O
| 0
|
C22H37N3O5
|
O=C(O)C[C@@H]1CCN(C(=O)NC2CCCCC2)C[C@@H]1CCN1CCC(C(=O)O)CC1
| 1
|
C26H32
|
O=C(O)C1=CC(=O)C2=C(Cl)C=C(Cl)C=C2N1
| 0
|
C21H13N3O3
|
O=C(O)C1=CC2=C(NC3=CC=CC=C32)C(C(=O)C2=CNC3=CC=CC=C23)=N1
| 1
|
C20H17Br3O9S
|
C=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
| 0
|
C22H22O8
|
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
| 0
|
C27H54NO7P
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@H]2SC1
| 0
|
C25H26O7
|
CCN1C(C(=O)N(C2CC2)C2CC2)=CC2=C3C(=C(NC4=NN(C)C(C)=C4)N=C21)N=CN3C
| 0
|
C11H15NO2
|
C[C@]1(O)CC[C@H]2C=COC(O[C@H]3O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21
| 0
|
C27H34O8
|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@@H](CO)[C@H](O)[C@H]1OC(=O)[C@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](O)CCCCCCCCCCCCCCC
| 0
|
C13H17NO3
|
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C1=CC=CO1)C2
| 1
|
C20H28O14
|
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC
| 0
|
C25H17NO6
|
COC1=CC2=C(C=C1O[C@H]1O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)C=C2
| 0
|
C22H22N8O5S
|
CCCCOCCCNC(=O)C1=CC=CC=C1N1C(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)C(C3=CC=CC=C3)N2C1=O
| 0
|
C18H17N3O3
|
COC1=CC=CC=C1CCNC(=O)C1=CN=C2C=CC=CN2C1=O
| 1
|
C23H27ClN4O3
|
CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2)C(=O)NC1=CC=CC(Cl)=C1
| 1
|
C22H21N3O3S
|
COC1=CC=CC(C2=C3OC4=C(O)C(O)=CC=C4C3=NC3=C2C(=O)NN3C(C)C)=C1
| 0
|
C12H18O2
|
CC[C@H](C)C[C@H]1CC[C@](O)(C(C)(C)C(=O)N[C@@H]2C(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)N3NC[C@@H](C)C[C@@H]3C(=O)[C@@H]3CC[C@@](C)(O)[C@@H]3C(=O)N(O)[C@@H](C(C)C)C(=O)O[C@@H]2C(C)C)O[C@]1(C)CC
| 0
|
C32H52O5
|
CC1=C2C=C3CC[C@@H]4C(C)(C)[C@H](O)C(=O)C[C@@]4(C)[C@@H]3C[C@@H]2OC1=O
| 0
|
C18H25N3O3
|
COC(=O)[C@@]1(O)C2=C(C[C@@H](OC)[C@H]1O)OC1=CC=CC(O)=C1C2=O
| 0
|
C49H80O20
|
O[C@@H]1C=C[C@@H](O)C23OC12[C@@H](O)C=CC31OC2=CC=CC3=CC=CC(=C23)O1
| 0
|
C8H16O2
|
OCC1(CO)CCCCC1
| 1
|
C59H100O27
|
COC1=CC=C(NC(=O)OC[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3C2=CC(C3=CC=C4C=CC=CC4=C3)=NN2C)C=C1
| 0
|
C44H57N7O8
|
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C/CCCO)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
C30H44O8
|
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C2=CC=CC=C2)CC[C@@H]1C1=CC=CC=C1
| 0
|
C49H94O6
|
CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
| 1
|
C23H28O4
|
CCCCCC1=CC2=C(C3=CC(C)=CC=C3C(C)(C)O2)C(O)=C1C(=O)OC
| 1
|
C15H12O7
|
COC(=O)[C@@]1(O)C2=C(C=C[C@H]1O)OC1=CC=CC(O)=C1C2=O
| 1
|
C20H27N3O3
|
COC1=CC=C2C(=C1O)C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
| 0
|
C37H50O20
|
CCN1C(SCC2=C(C)C=CC3=CC=CC=C23)=NC2=C1C(=O)N(C)C(=O)N2C
| 0
|
C17H18O5
|
COC1=C(I)C=C(OC2=C(I)C=C(C[C@@H](N)C(=O)O)C=C2I)C=C1I
| 0
|
C54H102N16O13
|
COC1=CC=C(CN2C(C)=CC3=C(C2=O)[C@H](C2=CC(OC)=C(OC)C(OC)=C2)C(C#N)=C(N)O3)C=C1OC
| 0
|
C43H82O6
|
CC1=CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(C)(C)[C@H]1CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)O[C@@H]2CC[C@]1(C)O
| 0
|
C58H112O6
|
CCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)N[C@@H]1/C(O)=N\C/C(O)=N/C(CCCN)/C(O)=N/C(CC(=O)O)/C(O)=N/C(C)/C(O)=N/C(CC(=O)O)/C(O)=N/C/C(O)=N/C(CO)/C(O)=N\C(C(C)CC(=O)O)/C(O)=N/C(CC(=O)C2=CC=CC=C2N)C(=O)O[C@@H]1C
| 0
|
C22H24BrN3
|
COC(=O)/C=C/C=C/[C@@H]1[C@H]2[C@H](C)[C@@H](O)[C@H](C)C[C@@H]2C=C[C@@H]1C
| 0
|
C14H22O4
|
O=C1C2=C(O)C=C(O)C=C2OC[C@]1(O)CC1=CC=C(O)C=C1
| 0
|
C22H36O3
|
COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| 0
|
C79H107N3O5
|
C[C@@H]1CCC/C2=C/[C@H]3C[C@H]4[C@H]5C6=C3[C@]37C(=O)O/C(=C(/O)C[C@H]([C@H]8CC9(CCCC9)[C@]9(CCCC9%10CCCC%10)C8)[N@@]8C[C@H]9C[C@@H](C8)[C@H]8CCC(=C5N8C9)C[C@@H]4C)[C@@]3(CC6)[C@]3(OC(=O)C4=C(CCCN)C=CC=C43)[C@H]7C[C@@H]2[C@H]2CCC[C@@]3(CC[C@H](CC1)C3)C2
| 1
|
C21H20O10
|
C=C[C@]12COC(=O)C(=C)[C@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C2
| 0
|
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