formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C19H18ClNO3
|
CC1=C(C2=CC=C(Cl)C=C2)C(=O)C2=CC=C(O)C(CN(C)C)=C2O1
| 1
|
C65H98O6
|
C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@@]6(C)[C@@H]5C=C[C@]4(OC2=O)[C@H]13
| 0
|
C19H23NO7
|
O=C(CC1(N2C=CC=C2)CCOCC1)N1C[C@H]2C[C@@H](C1)C1=CC=C([N+](=O)[O-])C(=O)N1C2
| 0
|
C20H32O6
|
CCCCCCCCCCCCC1=CC=C(C(=O)O)C=C1
| 0
|
C34H40O14
|
CC1=NC(C(=O)N2CC[C@H](NC(=O)C3CCNCC3)C[C@H]2C(=O)N[C@H](CC2=CC=CC=C2)C(N)=O)=CS1
| 0
|
C30H42O10
|
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@@H]3[C@H](O)C(=O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]42O)O[C@@H](C)[C@@H]1O
| 1
|
C14H22O
|
COC1=CC=C(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NC4=CC=CC=C4)N3C2)C=C1
| 0
|
C46H88O6
|
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
| 1
|
C21H28O5
|
CO[C@@H]1/C=C\C=C\C=C\C[C@@H](OC(=O)[C@H](C)NC(=O)C2CCCCC2)[C@@H](C)[C@H](O)C(C)=CCCC2=CC(O)=CC(=C2)NC(=O)C1
| 0
|
C21H27BrN7O17P3
|
COC1=CC=C2OC[C@@H](C3=CC(/C=C/C(=O)O)=CC(OC)=C3O)[C@H](OS(=O)(=O)[O-])C2=C1.[K+]
| 0
|
C26H35N3O4
|
CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)NC3=CC=C(C4=CC=CS4)C=C3C(=O)N2C1
| 0
|
C31H34O11
|
COC1=CC([C@@H](O)[C@H](CO)OC2=C(OC)C=C([C@@H]3OC4=C(OC)C=C(/C=C\C=O)C=C4[C@H]3CO)C=C2OC)=CC=C1O
| 1
|
C25H34O7
|
CC[C@@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
| 0
|
C20H32O2
|
CNC1=CC=CC=C1C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
| 0
|
C21H24N2O3
|
CCCCCC/C=C/CCCCCCCCCCOC[C@H](O)CO
| 0
|
C46H88O6
|
CC(C)CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
| 1
|
C10H14O4
|
C[C@H]1OC(=O)C2=C(O)CCC[C@H]2[C@@H]1O
| 1
|
C31H60O
|
CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1
| 1
|
C6H5N3O
|
CC(C)=CCC[C@](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)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@H]3CC[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
|
C10H10N4O3S
|
CN1C=C([C@H]2SC=C(C(=O)O)NC=C2C=O)N=N1
| 1
|
C16H24O2
|
CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@]5(C)[C@H](CC[C@@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O
| 0
|
C23H24N2O3
|
C=CCN1C(=O)C(C(=O)NC2=CC=C(C)C=C2)[C@H]2C[C@@]1(C)OC1=CC=CC=C12
| 1
|
C15H20O4
|
CC1=C2C[C@]3(C)[C@@H](C)CC[C@H]4O[C@]43C[C@@]2(O)OC1=O
| 1
|
C26H38O7
|
C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1OC(C)=O
| 1
|
C30H16O9
|
C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]23C(=C)CC[C@@]3(C)[C@H](C)CC(=O)[C@H]2CC(CCC=C(C)C)=CC[C@]2(C)C(=O)O)[C@@]1(C)CCC(=O)OC
| 0
|
C67H106O31
|
CC[C@@H](C)[C@H](NC(=O)CNC(=O)CC1=C(C)C2=CC3=C(C=C2OC1=O)OC(C)(C)CC3)C(=O)O
| 0
|
C14H22O
|
CCC/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C
| 1
|
C5H3Br2NO2
|
NC(=O)C1=CC(Br)=C(Br)O1
| 1
|
C65H81N5O9
|
CC(C)(Br)[C@H](Cl)C[C@@H](Br)[C@@](C)(Cl)[C@@H](O)CBr
| 0
|
C12H22O12
|
COC1=CC=C(C2=C(OC)C(=O)C3=C(OC)C4=C(OCO4)C(OC)=C3O2)C=C1OC
| 0
|
C39H52O23
|
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](C[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](OCCC2=CC=C(O)C(O)=C2)O[C@@H]1CO[C@@H]1OC[C@](O)(CO)[C@H]1O
| 1
|
C23H29ClO5
|
O=C(C1=NOC2=C1CCCCC2)N1CCC2(CC1)OCCO2
| 0
|
C55H66N2O14
|
C[C@@H]1CCC2(C(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2[C@H]1C
| 0
|
C21H23ClO5
|
CC[C@@H](C)/C=C(C)/C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1
| 1
|
C36H56O9
|
CC(C)OC1=CC=C([C@H](CC(=O)N2CCCC2)C2=CC=CC=C2)C=C1
| 0
|
C58H112O6
|
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
| 1
|
C30H45N3O8
|
C[C@@H](O)CC(=O)N(O)CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN=C2C(NC(=O)CCC(=O)O)=CC3=CC(O)=C(O)C=C3N21)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)C(=O)O)[C@@H](C)O
| 0
|
C77H83N3O9S.Na
|
C[C@@H]1CCC2=CC3=CC=C2[C@H]1C[C@@H](S(=O)(=O)[O-])[C@H]1C=C2C[C@H](C[C@H]4C[C@@H](CO)CC#CC5=CC(O)=CC=C5[C@@H]2O4)[C@@H]1C1=CC=C(C=C1)[C@@](C[C@H](CC1=CC=CC=C1)[C@@]1(O)CCC[C@H](C2=CC=C4C(=C2)CCC2=CC=C5C=CC=CC5=C2C[C@H]4O)C1)(N=C(N)N)O3.[Na+]
| 1
|
C20H16O6
|
CCCCC[C@H](O)/C=C/C(CCC1=CC=CC(CC)=C1)=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)O)NC[C@@](C)(O)CC1=CC=C(O)C=C1
| 0
|
C18H20N2O3
|
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
| 0
|
C15H22O3
|
CC1=CC(=O)[C@H]2C[C@@H]1[C@]2(C)C[C@@H](O)C(=O)C(C)C
| 1
|
C34H43N3O5
|
CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C([C@@H]2C3=CC=NC(N)=C3C=C[C@@]2(CO)CC2=CC=CN2)=C1
| 1
|
C15H22N2O2
|
O=C1C2CC(CN3CCCC[C@@H]23)C2=CCCC(O)N12
| 1
|
C40H56O3
|
CC(C)=CCC[C@@]1(C)C/C=C2\C[C@](C)(CC[C@@H]2O)[C@H]2C[C@@H]21
| 0
|
C22H20N4O2
|
COC1=C(C)C(=O)OC(/C(C)=C/[C@@H](C)C(C)=O)=C1
| 0
|
C16H22O7
|
COC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1CC=C(C)C
| 0
|
C35H48O15
|
C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)C[C@@H](O)[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)CC1=CC=CC=C1
| 1
|
C30H44O4
|
CCOC1=CC=C(C(=O)C[N+]2=CC=C(CC3=CC=CC=C3)C=C2)C=C1[N+](=O)[O-]
| 0
|
C28H28O6
|
COC1=CC(COC2=CC(C)=CC3=C2C(C)=C(CC2=CC=CC=C2)C(=O)O3)=CC(OC)=C1OC
| 1
|
C20H32O2
|
CN1N=C(C2=CC=CS2)C=C1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC=CC(C#N)=C1
| 0
|
C19H24O6
|
CC(C)[C@]12SS[C@]([C@@H](O)C3=CNC4=CC=CC=C34)(CC1=O)C(=O)N2C
| 0
|
C9H20O
|
CCCCCCCCOC
| 1
|
C21H22Cl2N2O8
|
CC(C)=CCC[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(C)(C)[C@H]3CC[C@]12C
| 0
|
C38H62O13
|
C[C@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1
| 1
|
C63H122O6
|
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/C6=CC=CO6)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12
| 0
|
C21H30O4
|
COC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(OC)=C1OC
| 0
|
C19H16O7
|
CCOC(=O)OC1=CC=C2C(=O)C(OC3=CC=C(OC)C=C3)=COC2=C1
| 1
|
C37H46ClN5O4
|
CC1=CC=C(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCN2CCN(CC3=CC=CC=C3)CC2)[C@H]4C(=O)NC2CCCCC2)C=C1Cl
| 1
|
C50H96O6
|
CC(C)=C1CC2=C[C@H]3[C@@H]([C@H]2[C@H](C)CC1=O)[C@@H]1C[C@@]3(C)C2=C1[C@H](C)CC1(O)OC(C)(C)C1=C2
| 0
|
C16H21N3O3
|
C#CCNC(=O)C[C@@H]1CCN(C(=O)C2=CC=NO2)C[C@@H]1CC
| 1
|
C20H18O7
|
CCC1(C2=C3OC(=O)C4=C3[C@@H](CC2)C[C@H]2C3CC[C@@]5(C6=C3[C@H](CN3C(=O)C=CC3=O)C3=CC=NC(=C3)NCSS[C@H](NC[C@H](C)O)[C@@H]([C@@H]3[C@@H]7C=CC8C#C[C@@H](CO)C[C@H](CO)C[C@@H](C7)C[C@H]83)C/C=C/5OC6=O)[C@@H]42)CCCC1
| 0
|
C24H40N2
|
C=CC1=CC(OC)=C2C(=C1)C(=O)OC1=C2C=C(OC)C2=C(O)C=CC([C@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](N(C)C)[C@H]3O)=C21
| 0
|
C20H32O4
|
C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@H](CO)[C@@H]3O
| 1
|
C29H26N2O5
|
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
| 0
|
C21H24O2
|
C[C@H]1CC=C[C@](C)([C@H]2C[C@H]3CC4=CC(O)=CC(=C4)CC4=CC=CC=C4CN[C@@]4(C)CC[C@H](SSC4)[C@H](C3)C2)C1
| 0
|
C15H24O3
|
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC1=CC=C(OC(=O)C(C)(C)C)C=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
| 0
|
C28H34O6
|
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
| 0
|
C60H68O11
|
COC[C@@H](CCO)C1=C(CO)C2=CC=C3O[C@]4(CCC[C@H]5CCC[C@@H]54)[C@H]4OC(=O)/C(=C(/C)CO)CCC5=CC=C(C=C5)[C@H]5CC[C@H](C6=CC=CC(CC7=CC=CC=C7)=C6)C[C@H]5CC(=O)O[C@@H]4C3=C2OC1=O
| 1
|
C35H46O9
|
CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3C3=COC=C3)[C@]12C
| 1
|
C27H31NO6S
|
CC1=CC=C(S(=O)(=O)N[C@H](CC(C)C)C(=O)OC2=CC(C)=CC3=C2C2=C(CCCC2)C(=O)O3)C=C1
| 1
|
C7H10O3
|
C=C[C@]1(O)CCOC(=O)C1
| 1
|
C62H113N11O13
|
CC(=O)O[C@H]1[C@H](OC(=O)CC(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)[C@]21CO
| 0
|
C10H8O4
|
CCC1=C(C)C(O)=C(CC2=C(O)C(CC=C(C)C)=C(O)C(C(=O)[C@@H](C)CC)=C2O)C(=O)O1
| 0
|
C32H40O7
|
N#C[C@H](O[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)C1=CC=CC=C1
| 0
|
C24H22ClN3O5
|
CC1=CC(=O)C2=CC3=C(OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(C[N+]4=CC=C5N=CC=C54)[C@H](O)[C@H](O)CO)C3)C([N+]3=CC4=CC=NC4=C3)=C2O1
| 0
|
C22H35N5O2
|
C=C(C)[C@H](O)CC/C(C)=C/COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1
| 0
|
C19H22N2O
|
C/C=C1/CN2[C@@H]3C[C@H]1[C@H](CO)[C@H]2CC1=C3NC2=CC=CC=C12
| 1
|
C25H24N4O3
|
CCN[C@]12C=C3C=CC[C@H]4[C@H]5CCC[C@](C)(CC6=CC=C(N)N=C6)CC6=C7C(=O)[C@]8(O[C@@]8(C/C=C(\C)C[C@@]8(C9=CC=NC%10=C9CC[C@H](NC)N%10)CCCN=C(NC)N8)C(=O)C7=CC=C6)C(=O)O[C@@H]([C@H](CCO)CC1)[C@H]2[C@H](CC5)[C@@H]34
| 0
|
C47H76O18
|
C[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
| 1
|
C26H39NO8
|
CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@@H]3C4=C5O[C@](C)(CCC(OC4=O)[C@H]5C)[C@@H]3C[C@@H]12
| 0
|
C27H30O15
|
O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@H]3O[C@@H](CO)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)C(O)=CC(O)=C12
| 1
|
C60H116O6
|
C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@@H]1C(=C)C
| 0
|
C29H41NO6
|
C[C@@H](O)C1=CC2=C[C@H]3[C@@H](C=C2C=C1)CC[C@@]12CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@]43[C@H]1C(=O)C=C1[C@H]3C[C@@]4(C)CCC#C[C@@H](O)[C@]3([C@@H](O)C[C@]12C)C1(CCCC1)C4
| 0
|
C25H48O3
|
CCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)OC
| 1
|
C19H16O6
|
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
| 0
|
C32H46O6
|
OC1=CC=C2CCC3=CC=C(C=C3)OC3=CC(=CC=C3O)CCC3=CC=C(C(O)=C3)C2=C1
| 0
|
C32H38O19
|
CC1=CC(C(N)=O)=NO1
| 0
|
C12H18N2O5
|
COC1=CC=CC=C1C(=O)NC1=CC=C(C(=O)C2=CC3=C(C=C4OCOC4=C3OC)CCN2C)C=C1
| 0
|
C31H34ClN3O5
|
CCOC1=CC=C(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=C(Cl)C=C2)[C@@H]4C(=O)NC2CCCCC2)C=C1
| 1
|
C34H54O7
|
CC(=O)O[C@H](C[C@@H](OC(C)=O)C(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12CO
| 1
|
C25H33NO4
|
CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1OC4=C(O)C=CC5=C4[C@@]12CCN(C)[C@@H]3C5
| 1
|
C27H28O14
|
C[C@@H]1O[C@H](C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)C1=O
| 1
|
C11H14O3
|
CCC(C)C(=O)C1=C(O)C2=C(OC(C(C)(C)O)C2)C2=C1OC(=O)C=C2[C@@H](O)CC
| 0
|
C29H16Cl3NOS
|
ClC(Cl)(Cl)C1=N[C@]2(SC23C2=CC=CC=C2C2=CC=CC=C23)C2(O1)C1=CC=CC=C1C1=CC=CC=C12
| 1
|
C32H34N2O10
|
COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(CC4(C5=CC=C(N)N=C5)CCCC4)C=C3C(=O)C2=C1
| 1
|
C41H57NO7
|
CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)O)N[C@@H]([C@](C)(O)C2=CC=CC(O)=C2)CC#CC2=CC=CC=C2CC1
| 1
|
C32H50O3
|
CC(C)(C)[C@H](C#N)OC(=O)C1=CC=CC=C1C(=O)O
| 0
|
C41H64O13
|
CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
| 1
|
C59H88N6O6S2
|
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12CC1=C(O)C=C3C(=O)N([C@@H](CCC(=O)O)C(=O)O)CC3=C1O2
| 0
|
C17H22O4
|
CC(C)[C@@]12C=C3[C@@H](O)C[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@]3(CC1)OO2
| 0
|
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