formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C24H43N3O6S
|
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O
| 1
|
C16H14O3
|
C=CCOC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1
| 1
|
C56H108O6
|
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
| 1
|
C26H42O6
|
C[C@@]12CC[C@@]34COC(=O)[C@@]35[C@@H]3O[C@@H](C=C3[C@H]3C[C@]6(C)C7=CC=C[C@H]8C(=O)OC[C@@]78CC[C@@H]6C(=O)O3)[C@H]5C=C[C@@H]4[C@@]1(C)C[C@@H](C1=COC=C1)O2
| 0
|
C30H48O12
|
C/C=C(\C)C(=O)O[C@@H]1C2=CC(OC)=C(OC)C(O)=C2C2=C(C=C(OC)C(OC)=C2OC)[C@@H](OC(C)=O)[C@H](C)[C@@H]1C
| 0
|
C17H15NO6
|
CC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
| 0
|
C45H59N3O4
|
CCC/C=C/C(=O)CCC1=CC(OC2CCCC2)=C(O)C2=C1C#CC1[C@@H](N=C(N)N)CC[C@@H](COC)[C@H]2CC[C@@H](C)CC#C[C@H]1CC1=CC=CC=C1
| 1
|
C65H126O6
|
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
| 1
|
C17H21NO6
|
COC1=CC(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)=C(C(C)=O)C=C1OC
| 1
|
C54H90O24
|
C=C(C)C(=O)CC[C@](C)(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)[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
| 1
|
C15H22O3
|
CC1=CC(=O)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O
| 1
|
C56H42O12
|
OC1=CC=C([C@@H]2C3=C(O)C=C4O[C@@H](C5=CC=C(O)C=C5)[C@H](C5=CC(O)=CC(O)=C5)C4=C3[C@@H]3C4=C(O)C=C5O[C@@H](C6=CC=C(O)C=C6)[C@H](C6=CC(O)=CC(O)=C6)C5=C4[C@H]2[C@@H]3C2=CC=C(O)C=C2)C=C1
| 1
|
C23H29N3O3
|
COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C=O)=C[C@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
| 0
|
C39H58O5S
|
C=C(C)[C@@H]1CC[C@@]2(COS(=O)(=O)C3=CC=C(C)C=C3)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
| 1
|
C20H32O2
|
CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
| 0
|
C25H30O3
|
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
| 0
|
C33H53NO8
|
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O
| 1
|
C40H78O8
|
CCCCCC[C@H](C)CCCCCCCCCOC[C@@H](COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC[C@H](C)CCCCC
| 1
|
C29H47ClN4O6
|
CC(C)=CC(=O)[C@@H]1O[C@@H]1/C=C/CC(=O)N[C@H](CN(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)C(C)Cl)C(C)C
| 1
|
C12H9NO3
|
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
| 0
|
C27H36O6
|
C/C=C(\C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)C2=CC=C(O)C=C2)[C@@H]2[C@@]1(C)CC[C@@]2(O)C(C)C
| 1
|
C19H14N4O3
|
CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)C(CCCC)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
| 0
|
C37H66O7
|
CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H]([C@@H](O)C(=O)CCCCCCCCCCC[C@@H]3C[C@@H](C)OC3=O)O2)O1
| 1
|
C29H34N4O6S
|
COC1=CC2=C(C3=CC=C(N[C@@H](C)C(=O)NC4=NC(C)=C(C)S4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
| 1
|
C19H16ClNO6
|
CCOC(=O)C1=C(C)[C@H]2OC(=O)[C@H]1[C@H]1C(=O)N(C3=CC=C(Cl)C=C3)C(=O)[C@H]12
| 1
|
C32H50O6
|
CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C
| 1
|
C62H112O6
|
C[C@H](CCCC[C@H](C)CCC[C@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C)CCC[C@@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C
| 0
|
C23H32N4O2S
|
O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CCN(C/C=C/C3=CC=CC=C3)CC2)N1
| 1
|
C21H34O6
|
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCC1=CC=C(C(C)C)C=C1
| 0
|
C15H20O2
|
N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1N=NN=C1OC1=CC=C2OCOC2=C1
| 0
|
C30H32O8
|
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC(C1=CC(O)=C(O)C=C1O)=C([C@@H](O)C=C(C)C)C2=O
| 1
|
C38H52O6
|
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC6=CC=CC=C6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
| 1
|
C21H30O8
|
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@](C)(O)[C@H]21
| 1
|
C26H20BrNO2
|
O=C1[C@@H]2[C@H](C(=O)N1C1=CC=C(Br)C=C1)[C@H](C1=CC=CC=C1)C=C[C@H]2C1=CC=CC=C1
| 1
|
C21H24N2O4
|
O=C(NC1=CC=CC2=CC=CC=C12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCC1CC1
| 1
|
C20H28O4
|
C/C1=C/CC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1=O
| 1
|
C14H26N2O12
|
C[N+]([O-])=NCO[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
|
C47H90O6
|
CCC(C)(O)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@H](O)C[C@]2(C)[C@H]1C
| 0
|
C32H30N2O4
|
COC1=CC=C([C@@]23OC4=CC(OC)=CC(OC)=C4[C@@](O)([C@@H](C(=O)NCCCCNC(=O)C4=CC=CC=C4)[C@@H]2C2=CC=CC=C2)[C@@H]3OC(C)=O)C=C1
| 0
|
C32H40O17
|
CC(=O)O[C@H]1[C@H](O[C@H]2[C@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H]1O
| 1
|
C26H32O3
|
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](CC1=CC=CC=C1)C(=O)C1=CC=CC=C1
| 1
|
C52H100O6
|
CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
| 1
|
C45H72O16
|
CCC1=CC=CC=C1/C=C/C[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](OC3=CC=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CNC=C1
| 0
|
C75H52O48
|
O=C[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=C(O)C(O)=C3C(=C2)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C5C(=C4)C(=O)OC([C@@H](O)COC(=O)C4=C5C(O)=C(O)C(O)=C4)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C1=C3C(O)=C(O)C(O)=C1
| 1
|
C16H23BrO2
|
C=C1OC[C@@H]2O[C@@]3(C)CC[C@H](Br)C(C)(C)[C@@H]3CC=C12
| 1
|
C20H40O
|
CC(=CCO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
| 1
|
C38H48O22
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2OC(O)CC(C)(OC)C2O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
| 0
|
C15H21Cl2NO5
|
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C2=C1[C@@H](C(=O)O[C@H](CC1=CC=C(O)C3=C1[C@@H](C(=O)O[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)O)[C@H](C1=CC=C(O)C(O)=C1)O3)C(=O)O)[C@H](C1=CC=C(O)C(O)=C1)O2)C(=O)O
| 0
|
C9H12O3
|
CCOC1=CC=C(CO)C=C1O
| 1
|
C19H32O8
|
CC1=CC(=O)[C@@H](C(C)C)CC1
| 0
|
C16H24O4
|
C/C=C(\C)C(=O)OC1C(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3C5CC(C)(C)[C@@H](OC6OC(CO)C(O)C(O)C6O)[C@H](OC(C)=O)[C@]5(CO)[C@H](O)C[C@]34C)[C@@]2(C)CC)OC(C(=O)O)C(OC(=O)/C(C)=C/C)C1O
| 0
|
C15H15N2O3
|
CC1=CC(C)=C[N+](CC(=O)C2=CC=C([N+](=O)[O-])C=C2)=C1
| 1
|
C20H24O7
|
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
| 0
|
C52H69N3O7
|
CCCCC[C@@H]1C=C[C@@H](CCCC[C@H]2CC[C@@H](C3=CC=C(C4=CC(O)=CC(O)=C4CC4=CC=CC=C4)N3)[C@@H]3C[C@H](CC4=CC=NC(N)=C4)C[C@@]3(O)CC[C@H](O)[C@H]2C(=O)O)[C@H](O)C1
| 1
|
C57H110O
|
CO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C
| 0
|
C6H8N2O
|
COC1=CN=CC(C)=N1
| 1
|
C82H102N2O4
|
CSCCC(NC(=O)CON=C1C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O
| 0
|
C25H26O5
|
CN1C=C(/C=C(\NC(=O)C2=CC=CC=C2)C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C2=CC=CC=C21
| 0
|
C30H36NO5
|
COC1=C2OCOC2=CC2=C1[C@@H](C#C[C@]1(C)CC[C@@H]3[C@H](O1)C1=CC=CC=C1OC3(C)C)[N+](C)(C)CC2
| 1
|
C21H30O11
|
CC(=O)C1=CC=C(NC(=O)NC[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3CN(C)CCN(C)C)C=C1
| 0
|
C28H40O11
|
CC(=O)OC1=C(C)[C@@H](O)C[C@H](OC(C)=O)C(CO)=C[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C
| 1
|
C28H48O
|
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
| 1
|
C20H30O13
|
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC
| 1
|
C24H28N2O7
|
CCCCCC1=CC2=CC(O)=CC(OC3=C(O)C=C(O)C(C(=O)O)=C3CCCCC)=C2C(=O)O1
| 0
|
C27H44O4
|
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C
| 1
|
C21H20O11
|
COC1=CC=C(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O
| 1
|
C52H82O21
|
C[C@]12CC[C@@H]3C(=CCC4=CC(O)=CC=C43)[C@@H]1CCC2=O
| 0
|
C16H22N4O
|
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=N2)C=C1
| 1
|
C24H35N3O4
|
C[C@H]1C[C@]23C[C@H](OC2=O)[C@](C)(CO)CC3=C2C=C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
| 0
|
C44H56O11
|
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]3(C)[C@]4(O)CC[C@@]3(O)[C@H](C)OC(=O)/C=C/C3=CC=CC=C3)C2)O[C@H](C)[C@H]1O
| 1
|
C19H21NO4
|
COC1=CC2=C(C(=O)[C@@H]3C=CC=C(O)[C@@H]3N2)C(O)=C1CC=C(C)C
| 1
|
C14H16O6
|
C[C@]12CC[C@H](O)[C@@](C)(CO)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2C34CC56CCC#C[C@H](O)[C@@]3(CC5)[C@@H](O)C[C@]21CC[C@@H]4CC6
| 0
|
C19H20O7
|
COC1=CC2=C(C(=O)[C@@](O)(CC3=CC=C(O)C=C3)CO2)C(OC)=C1OC
| 1
|
C21H36O3
|
C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@H]6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C41H78O6
|
C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)C1=CC=CC=C1
| 0
|
C30H42N4O6S
|
COC1=CC=C(C(=O)NC2=NC3=C(C[C@@H]4[C@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]3CC(=O)NCCN3CCOCC3)S2)C=C1
| 1
|
C35H52O4
|
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
| 0
|
C19H25NO3
|
C=C1C2C[C@H](OC(C)=O)[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C
| 0
|
C25H36N4O4
|
COC(=O)C1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3CC3=CC=CC=C3)N2C)CC1
| 1
|
C35H56O7
|
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
| 1
|
C34H34ClNO12
|
CC(C)=CCC/C(C)=C/C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C1=C(C2=O)C(=O)C2=CC(O)=C(O)C=C2O1
| 0
|
C28H36O4
|
CC(C)[C@H](O)CC[C@]1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O
| 0
|
C9H18N2O3S3
|
C[S+]([O-])CCCCNC(=S)SC[C@H](N)C(=O)O
| 1
|
C20H30O2
|
OC1=NC2=CC(Cl)=CC=C2O1
| 0
|
C26H25N3O6
|
COC1=CC=CC(CNC(=O)C2=CC=CC=C2N2C(=O)[C@@H]3CC4=C(NC5=CC=CC=C45)C(C4=CC=CC(Cl)=C4)N3C2=O)=C1
| 0
|
C20H26O5
|
C/C=C(\C(=O)O[C@@H]1CC2=C(O[C@@]1(C)CCC1=CC=C(N)[NH+]=C1)C(C1=CC=CC(O)=C1)=C1OC(CO)=CC(=O)C1=C2O)C1CCCC1
| 0
|
C32H62O2
|
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC
| 1
|
C28H32O15
|
O=C1C2=C(O)C=C(O)C=C2O[C@@H](C2=CC=C(O)C(C3=CC([C@H]4OC5=CC(O)=CC(O)=C5C(=O)[C@@H]4O)=CC=C3O)=C2)[C@@H]1O
| 0
|
C24H30O10
|
COC1=CC=C2C=C1OCC1=C3C=C[C@H](C)C4=C3C(=C(C(O)=C4)C3(C#CO[C@@H](C[C@@H]4C=C(O)C=C[C@@H]4C[C@H](CO)CCC4=CC=CC(NC[C@H](C)O)=C4)CC(=O)CC2)CCCC3)C=C1C(O)O
| 0
|
C16H21BrO2
|
CCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
| 0
|
C32H22O10
|
COC1=CC(=O)C2=C(C1=O)C(C1=C(OC)C=C3C(=O)C4=CC(C)=CC(O)=C4C(=O)C3=C1O)=C1C=C(C)C=C(O)C1=C2O
| 1
|
C25H36O8
|
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
| 0
|
C28H46O3
|
CC(C)[C@H](C)/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@@]21C
| 1
|
C27H42O3
|
C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| 1
|
C17H25N3O2
|
O=C(CCN1C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3C12)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2
| 0
|
C21H30O14
|
COC1=CC(O)=CC(C)=C1C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1CO
| 1
|
C40H44O13
|
COC1=CC(O)=C2C(=O)C(C3=CC(OC)=C(OC)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)=COC2=C1
| 0
|
C47H72O20
|
CO[C@@H]1C[C@@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1
| 1
|
C43H86NO7P
|
CCCCCCCCCCCCCCC=CO[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
| 1
|
C32H40N2O3
|
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(C5=CC=CC=C5)C5=CC=CC=C5)CC4)[C@H]3C[C@H]12
| 1
|
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