formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C25H37NO5
|
CC1=C[C@@H]2/C=C(/C)C[C@H](C)[C@H](O)[C@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
| 1
|
C17H22N4O3
|
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
| 0
|
C17H31N3O6
|
COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O
| 1
|
C55H106O6
|
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
| 1
|
C19H19N3O4
|
CC(C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2C1=O)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2C1=O
| 0
|
C36H45NO13
|
COCCN1CCN(C[C@@H]2C=C(C)[C@H](CC3=NN=C(C4=CC=C(OC)C=C4)O3)C[C@H]2C(C)C)CC1
| 0
|
C18H29N3O3
|
CCCCCCC(=O)CCC(=O)N(C)CCC1=CN=CN1C(C)=O
| 1
|
C16H14N2O3
|
N#CC1=CC=C(C2=CC=C(OCCC(=O)NO)C=C2)C=C1
| 1
|
C23H25NO5
|
CC(C)[C@@H]1CC[C@]2(CO2)[C@@H]2C(=O)OCC(C(=O)O)=C[C@H]21
| 0
|
C39H42O20
|
COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[C@@]2(C(C)C)C=C[C@H](C)CC2)=C1
| 0
|
C25H22ClN3O2
|
CC(=O)O[C@@H]1[C@H](OCC(C)C(C)=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
| 0
|
C13H14O3S
|
CCCOCCOCCOC1=CC=CC=C1NC(C)=O
| 0
|
C15H20O6
|
C/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@@H](C)O)[C@@H]1C=CC(=O)O1
| 1
|
C12H12O5
|
C=C(C)C#CC1=C[C@H]2OC(=O)O[C@H]2[C@H](O)[C@H]1O
| 1
|
C50H98O3
|
CC(C)(O)[C@@H](O)CC1=C(O)C=CC2=C1O[C@H](C1=CC=C(O)C=C1)CC2
| 0
|
C9H14N2O4
|
CN1C(=O)C2=C3OCOC3=CC=C2C2=CC=C3C=C4OCOC4=CC3=C21
| 0
|
C12H5Cl5O
|
OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl
| 1
|
C22H23N3O4
|
COCCN1C=CC2=C(NC(=O)C3=CC4=CC(OC)=C(OC)C=C4N3)C=CC=C21
| 1
|
C15H20O4
|
C=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@](C)(O)[C@@H]2C[C@H]1O
| 1
|
C26H26N2O
|
OC1=CC=C(Cl)C=C1C1=NN[C@H](C2=CC(Br)=CC3=C2OCOC3)C1
| 0
|
C21H26O5
|
COC(=O)[C@@H](C)[C@@H](O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4CC5=C(NC6=CC7=C(C=C56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1
| 0
|
C74H118O36
|
C[C@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[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(=O)O)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C
| 1
|
C22H36N2
|
O=C(O)C1=CC=CC(NC(=O)C2=CC3=CC=CC=C3O2)=C1
| 0
|
C19H25N3O3
|
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1
| 0
|
C18H24N4O4
|
C[C@@H]1O[C@@H](O[C@H]2[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@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 0
|
C36H58O9
|
C=C1CC23CCC4[C@@](C)(CC[C@@H](O)[C@]4(C)CO)C2[C@H](O)CC1C3
| 0
|
C50H93NO9
|
CCCCCCCCCCCCCCCCCCCCCC[C@H](OC(C)=O)C(=O)N[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O
| 1
|
C15H20O2
|
C=C1CC[C@@H](C(C)(C)O)[C@H]2[C@@H]3OC4=C(C=O)C(O)=C(C=O)C(O)=C4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O
| 0
|
C17H19NO5
|
C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC5=C(NC6=CC=CC=C56)[C@@]43C)[C@]23O[C@@H]3[C@H]1O
| 0
|
C30H42O10
|
CC(=O)OC[C@@H]1CCC2=C(C)C(=O)O[C@@H]2[C@@]2(C)C(=O)CC[C@]12O
| 0
|
C16H22BrNO
|
CC1(C)[C@H](CBr)CC[C@]1(C)C(=O)NC1=CC=CC=C1
| 1
|
C23H37NO7
|
CCN1C[C@@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](O)[C@@H]5[C@](O)(C[C@@H]6O)[C@@](O)([C@H]13)[C@@H](OC)[C@@H]24
| 1
|
C22H30O4
|
COC1=CC(O)=C(C(=O)CC(C)C)C2=C1[C@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2
| 1
|
C35H44O22
|
CC(C)CCN1C=NC2=CC=C(NC(=O)CN3C=NC4=CC=CC=C4C3=O)C=C2C1=O
| 0
|
C55H96O16
|
COC(=O)CCCCCC[C@@H](CCCCC[C@@H](CCCCC[C@@H](CCCCC[C@@H](CCCCC[C@@H](CCCCC[C@@H](CCC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
| 1
|
C51H84O23
|
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[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
|
C28H48N2O18S2
|
CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
| 0
|
C57H98O6
|
COC1=CC(C2OC[C@@H]3C(C4=CC(OC)=C(OC)C(OC)=C4)OC[C@H]23)=CC=C1O
| 0
|
C30H40O8
|
CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1
| 1
|
C28H33N3O4S2
|
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](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
| 0
|
C26H33N5O4
|
CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3=CC=CC(O)=C3)[C@@H](CNC(=O)C3=CC=CC=C3)C(=O)N2C1
| 1
|
C27H40O6S.Na
|
CC[C@@H]1NC(=O)[C@@H]([C@@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@H](C2=CC=CC=C2)N(C)C1=O
| 0
|
C9H16O4
|
C[C@@H]1CCC[C@H](C(C)(C)O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
| 0
|
C34H52N4O10
|
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N2[C@H](C3=CC=CO3)CC(=O)[C@H](C)[C@@H]24)CC1
| 0
|
C18H31N3O2S
|
O=C(COC1=CC=CC=C1)N1CC[C@H]2COC(=O)N2C2=CC=CC=C2C1
| 0
|
C18H18O3
|
C[C@H](O)C[C@@H](O[C@@H]1[C@H](C)OC(OC2C[C@](O)([C@@H](C)O)CC3=C(O)C4=C(C(=O)C5=C(O)C=CC=C5C4=O)C(O)=C32)C[C@@H]1N)O[C@@H](C)CO
| 0
|
C16H20O7
|
CCOC1=CC=CC=C1CN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=C(C(C)C)C=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
| 0
|
C31H56O3
|
CC1=NC2=C(C[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCOCC4)[C@H](O)[C@H]3[C@@H]2C)S1
| 0
|
C48H92O6
|
O=C1C=C(C2=CC=C(O)C=C2)CC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C12
| 0
|
C57H65N3O7
|
CC[C@H](CCCO)CC[C@H]1CC2=CC(O)=C(CC(C)C)C=C2C2=C(OC)C=C3O[C@@H](C4=CC=C5OC#CC[C@H]6CC[C@H](CO)C[C@H]6OC5=C4)[C@H](O)CC3=C21
| 0
|
C30H52O23
|
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
| 0
|
C42H82NO8P
|
C[C@H]1O[C@@H](C)[C@@H](C)[C@@H](C2=CC=CC=C2O)O1
| 0
|
C14H17NO2
|
CC1(C)CC2=CC=CC=C2[C@H]2C[C@@H](O)C(=O)N21
| 1
|
C19H16O3
|
C[C@H]1OC2=CC=CC=C2C=C1/C=C/C(=O)C1=CC=C(O)C=C1
| 1
|
C41H66O14
|
CSC[C@H](NC(=O)COC1=CC(C)=CC2=C1C(C)=C(C)C(=O)O2)C(=O)O
| 0
|
C30H48O7
|
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)/C=C\[C@@H]1C
| 1
|
C25H24O12
|
O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](O)C[C@@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)O)C[C@H]1O
| 1
|
C17H28N2O4S
|
CC1=CC=C(S(=O)(=O)NC[C@H]2OC[C@@H](NCC(C)(C)C)[C@@H]2O)C=C1
| 1
|
C18H15NO3
|
CC[C@@H](C)[C@@H](C(=O)N[C@H](C)CO)N1CC2=CC=CC=C2C1=O
| 0
|
C22H22N2O4S
|
CC[C@H](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(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
| 0
|
C27H28ClN3O4
|
CCOC1=CC=C2OC(=O)C=C(CN3CCN(CC4=C(C)OC(C5=CC=CC(Cl)=C5)=N4)CC3)C2=C1
| 1
|
C16H12O8
|
COC(=O)C1=C(O)C(O)=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1O2
| 1
|
C51H67NO4
|
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@]5(CCC[C@@]46C[C@@]4(CC[C@H](CCC7=CC=C8C=C9C=CC=C(CC=O)C9=CC8=C7)C4)[C@H](O)C[C@@H]6[C@@H](O)C5)[C@@H]3CC[C@@H]1[C@]2(C)O
| 1
|
C23H36N2O6
|
COC1=CC=C([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/C2=CC=C(OC)C(OC)=C2)C=C1
| 0
|
C30H52O3
|
C[C@@H]1CC(=O)[C@@]2(O)[C@@]13C[C@H]1O[C@](O)(OC[C@]2(C)[C@@]1(C)O)[C@@H]3O
| 0
|
C27H34O4
|
OC[C@H]1O[C@@H](OC2=CC3=C4C(=C2)[C@@H](O)[C@@H](C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@H]4[C@H](C2=CC=C(O)C=C2)O3)[C@H](O)[C@@H](O)[C@@H]1O
| 0
|
C69H112O36
|
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[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]%10OC[C@](O)(CO)[C@H]%10O)[C@H]9O)[C@@](C)(CO)[C@@H]8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
| 1
|
C20H32O2
|
C[C@@]1(CO)CCC[C@@]2(C)C3[C@H](O)[C@@H]4[C@@H]5CC3(CC[C@H]12)C[C@]45C
| 1
|
C25H25N5O6
|
CC(C)=CCC1=C(O)C=CC2=C1O[C@H]1C3=CC=C4OC=CC4=C3OC[C@@H]21
| 0
|
C23H32O6
|
C=C1C(=O)[C@@]23[C@@H]4C[C@H]5C(CCC[C@]5(C)CO)(C(OC)O4)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O
| 1
|
C22H35N5O4
|
CC[C@H](C)[C@H](NC(=O)CCCC1=CC=C(O)C=C1)C(=O)N[C@H](C=O)CCCNC(=N)N
| 1
|
C30H58O3
|
NC(N)=N[C@@]1(CCCO)OC2=CC=C(C=C2)CC[C@@H](S(=O)(=O)O)C2C=C3C[C@@H](C[C@@H](CCO)O[C@H]3C3=CC=C(O)C=C3)[C@H]2C2=CC=C1C=C2
| 0
|
C23H23N3O5
|
CC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2=CC=CC=C2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)C=C1C
| 0
|
C20H32O6
|
C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C
| 0
|
C8H13NO
|
CC[C@H]1C[C@@H]2C[C@H]3[C@H]4C/C=C/C(=O)NCC[C@H](O)[C@H]5NC(=O)C(=C5O)C(=O)/C=C\[C@H]4C[C@@H](O)[C@H]3[C@@H]2[C@@H]1C
| 0
|
C26H37NO6
|
CC[C@H](C(=O)/C=C/C1=CC=CC=C1)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
| 0
|
C61H106O5
|
OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3[C@H](SCC3=CC=CC=C3)[C@H]2O)C=C1
| 0
|
C23H24O5
|
CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1
| 1
|
C81H142N20O21
|
CC[C@@](C)(NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
| 1
|
C14H19N5O3
|
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
| 0
|
C16H24O5
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)C
| 0
|
C19H20O
|
CC(C)[C@@H](C)/C=C\[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
| 0
|
C27H38N2O3
|
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CNC1CCN(CC2=CC=CC=C2)CC1
| 1
|
C23H26O7
|
COC1=CC=C([C@@H](OC(C)=O)[C@H]2CO[C@@H](C3=CC=C(O)C=C3)[C@@H]2COC(C)=O)C=C1
| 1
|
C15H18N2O4
|
CCCCCCCCC[C@@H]1O[C@H]1C(=O)OC
| 0
|
C57H100O6
|
O=CC1=CC=CC(P(C2=CC=CC=C2)C2=CC=CC=C2)=C1O
| 0
|
C42H57NO3
|
O=C(O)[C@@H]1CC2=CC=CC=C2CN1
| 0
|
C57H110O6
|
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
| 1
|
C20H30O2
|
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC
| 0
|
C36H56O9
|
C[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(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
| 1
|
C17H21BrO2
|
COC1=CC=C(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C(=O)N2[C@@H]3CC[C@H]2CC(OC(=O)C2=CC=C(OC)C(OC)=C2)C3)C=C1OC
| 0
|
C31H50O4
|
CO[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
| 1
|
C29H37N5O2
|
CC1=NN=C2C=CON=C21
| 0
|
C35H45NO9
|
O=C1CCN2CC[C@H]3[C@H]4CCCCCCC=CCCCN5CC(=C[C@@H]3C5)CCCCCCC[C@H]1[C@H]42
| 0
|
C13H12N2O2
|
C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)C23
| 0
|
C22H33NO3
|
CC1=C(C)C2=CC3=C(C=C2O1)OC(=O)C(CC(=O)NCC(=O)N[C@@H](C(=O)O)C1=CC=CC=C1)=C3C
| 0
|
C32H33NO7
|
CCCCC[C@@H]1C(=O)C[C@H](C2=CC(OC)=C(O)C=C2CO)[C@@H](CC2=CC=CC=C2)C#C[C@H]2CN[C@@H]3C[C@@H]4C=C[C@H](CCO)C5=C[C@@H]6CCC[C@]67C[C@@]54[C@@H]4C[C@H]7C5=CC(O)=C(O)C=C5[C@]34[C@@H]2[C@H]1O
| 0
|
C20H30N2O3S
|
CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)C1=C(C3CCCCC3)C=CC(=O)N1C2
| 1
|
C52H100O6
|
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
| 1
|
C24H31N7O3
|
C=C1C[C@H]2C=C(CC[C@](O)(C(C)C)/C=C/[C@@](C)(O)CC[C@H]1O)C(=O)O2
| 0
|
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