formula
stringlengths
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21
smiles
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474
label
int64
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C33H48N2O4
CC(C)CN(CC1=C(O)C(CN(CC(C)C)CC(C)C)=C2OC(C3=CC=CC=C3)=CC(=O)C2=C1O)CC(C)C
1
C7H13N3O2
N[C@H]1CCCNC(=O)CNC1=O
1
C25H32N2O5
CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@]13C=C(C)C(CC[C@@H]21)C3
0
C19H22O7
C=C1C(O)(C2=CC=CC=C2)[C@H]2CC[N@+]1(C)CC2
0
C26H41N7O10
CC[C@H](C)C(=O)OC1[C@@H](O)C[C@@H]2[C@@](C)(C3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
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C30H32BrN3O5
C[C@H](C[C@@H]1C=C2C[C@H]3CCC[C@]34C[C@@H]3C[C@]5(C)[C@]67O[C@@H]6C(=O)O[C@@]56C5=C(C[C@@H]([C@@H]8CC[C@@H]9[C@H](C=CN%10CNC[C@@H]9%10)C8)[C@H](O)CO)OC=C5CC[C@H]6C#C[C@@H]5CC[C@@H](CC6=CC=CC=C6)C[C@H]5[C@]75[C@H](O)C(=O)[C@@H]6[C@@]1(C)O[C@]21[C@H]4C(=O)OC[C@@]61[C@@H]35)C1CCCCC1
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C35H28O10
C=C(C)COC1=CC=C2C(C)=C(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)C(=O)OC2=C1
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C20H33N5O5S
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)C1=NC=CS1)C(=O)NO)C(C)(C)C
1
C15H13NO3S
COC1=CC(C)=C2C(=O)C(C3=NC(C)=CS3)=COC2=C1
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C38H53NO4
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)NC5=CC=CC=C5)CC[C@@]4(C)CC[C@]23C)C1(C)C
1
C20H19N3O5
COC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O
1
C63H102O32
C[C@H]1CC2=CC=CC=C2[C@]1(O)C1=CC=CC=C1
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C27H43N
CC1=C2C[C@]3(CN4CC45CCCC5)CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C
1
C16H23N3O3
CC[C@@H](C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O
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C21H24O10
C[C@@H]1O[C@@H](O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
1
C20H31N3O3S
NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1
0
C18H26O12
COC1=CC([C@H]2C3=C(O)C=C(O)C=C3/C(=C\C3=CC(OC)=C4O[C@H](C5=CC=C(O)C(OC)=C5)[C@@H](C5=CC(O)=CC(O)=C5)C4=C3)[C@@H]2C2=CC(O)=CC(O)=C2)=CC=C1O
0
C22H35N3O3S
CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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C10H6Br2O3
CC1=C(Br)C(=O)OC2=C(Br)C(O)=CC=C12
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C26H26N2O4
COC1=CC=C(CCNC(=O)[C@H]2CC3=CC=CC=C3N2C(=O)C2=CC=CC=C2)C(OC)=C1
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C23H33NO3
CC(=O)N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)OC(=O)[C@@]54CC[C@@H]32)C1
1
C18H27N3O2
COC1=CC=C(C(=O)C2=C(C)C3=CC=C(NC(=O)C4=CC=CN=C4)C=C3O2)C=C1OC
0
C36H58O10
CC1(C)CC[C@@]2(C(=O)OOC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]2C1
1
C53H102O6
COC1=CC=CC(CNC(=O)[C@@H](C)OC2=CC=C3C(=C2)C2=CC=NC4=C2N3C(=O)C2=CC=CC=C24)=C1
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C22H22O12
COC1=CC(/C=C/C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)[C@@H]2C(C)C)=CC=C1OC(C)=O
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C20H34O2
CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\CO
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C48H92O6
CC1=CC2=C(C=C1[C@@H]1CC[C@](C)(O)O1)OC=C2C
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C65H122O6
C=C1/C(O)=N/[C@H](C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C(=O)O)C/C(O)=N/[C@@H](CC2=CNC3=CC=CC=C23)/C(O)=N/[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)/C(O)=N/[C@@H](C(=O)O)CCC(=O)N1C
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C6H5N3O
C=C1N=CN2C(=O)NC=C12
1
C21H30O3
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
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C61H65N3O8S2
CC(C)=CCC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1
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C25H36O6
CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC
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C20H16O7
COC1=CC2=C(C=C1OC)[C@H]1C(=O)C3=C(O)C=C4OC=CC4=C3O[C@H]1CO2
1
C33H35N5O5
CN1C[C@H](C(=O)NC2(C)O[C@@]3(O)C4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C=C2C3=CC=CC4=C3C(=CN4)CC21
1
C23H38O3
CC(C)=CCC[C@]1(C)C[C@H](CC=C(C)C)[C@](C)(O)C(=O)[C@H]1C(=O)C(C)C
1
C31H22O11
CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O
0
C33H38Cl2N4O4
CN(CCCN1C(=O)[C@H]2[C@@H](C(=O)NC3=CC=C(Cl)C(Cl)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1)CC1=CC=CC=C1
1
C21H34O4
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
1
C23H25N3O3
COC1=CC=CC=C1OC1=COC2=C(CN3CCOCC3)C(O)=CC=C2C1=O
0
C12H20N2O2
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
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C37H48N2O7
CNCC[C@@H]1CC=C[C@@H](C2=CC([C@@H]3CC[C@H]4[C@H](C3)O[C@H](C3=C(CO)C(O)=C(O)C(OC)=C3CC3=CNC=C3)C[C@@H]4O)=CC=C2O)C1
1
C28H45N3O2
CNCC1=CC2=C([C@H]3/C=C/C4=C(OC)C=C5C6=C(C(C(=O)CN7CC8=C(CNC)C=CC=C8C7=O)=C(O)C5=C4O[C@H]4OC(CO3)[C@@H](O)[C@H](O)[C@]4(O)CO)[C@H]3CCC[C@H]3CC6)C=N[C+]2C=C1
0
C47H70O23
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C(=O)[C@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O
0
C22H33N5O2
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
0
C18H21NO6
C/C=C(/C)C(=O)O[C@H]1C=C2[C@H](OC)O[C@@H](OC)[C@@H]3CC[C@@H]4C(C)(C)[C@@H]1C[C@@]243
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C22H30O8
NC(=O)COC1=CC=C2OC(=O)C=C(C3=CC4=CC=CC=C4O3)C2=C1
0
C17H18ClN7O4
NC1=NC=NC2=C1N=C(N/N=C/C1=CC=C(Cl)C=C1)N2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
1
C18H32N2O3
CC(C)(C)C(=O)N1CC[C@H]2CC(=O)N([C@@H](CC3=CC=CC=C3)C(N)=O)CC[C@H]2C1
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C15H24
CC1=CC[C@H](C(C)C)[C@H]2C[C@H](C)CC=C12
1
C35H50N4O5
CCC1(O)CC(O[C@H]2C[C@H](N(C)C)[C@H](O)C(C)O2)C2=CC3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2C1O
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C15H18O6
COC1=CC(O)=C2C(=O)O[C@]3(C)C[C@@H](O)[C@H](O)C[C@H]3C2=C1
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C21H29NO10
N#C[C@@H](C[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
1
C20H16O7
CCOC(=O)[C@H]1OC2=C(C(=O)OC3=CC=CC=C23)[C@H]1C1=CC=C(O)C(O)=C1
1
C21H19NO
CN1C(=O)C(C2=NN[C@@H](C3=CC=CO3)C2)=C(O)C2=CC=CC=C21
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C20H29N3O5
COCCN1C(=O)[C@H]2CN(C(=O)C3=C(C)OC(C)=C3)CCN2C12CCOCC2
1
C35H41N5O6
ClC1=CC=C(Cl)C(Cl)=C1
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C21H30O3
C[N+]([O-])=NCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
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C20H36O3
CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)([C@H](O)CO)O[C@]3(C)CC[C@@H]12
1
C71H120O6
CC(=O)C[C@@H]1CC(=O)CCC/C(C)=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O
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C23H38O5
COC1=CC=C(C(=O)NN=C(C2=CC=C(N(C)C)C([N+](=O)[O-])=C2)C2=CC=C(N(C)C)C([N+](=O)[O-])=C2)C=C1
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C24H30O6
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
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C19H25N5O3
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
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C28H24N4O5
COC1=CC=CC=C1CN1CC(=O)N2[C@@H](C3=CC=C([N+](=O)[O-])C=C3)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3
1
C15H20N6O6
N/C(=N\[N+](=O)[O-])NCCC[C@@H](NC(=O)CNC(=O)C1=CC=CC=C1)C(=O)O
1
C79H102N2O9
CCCOC1=C(C2=NC3=CC(NC(=O)C4CC4)=CC=C3N2C)N(C)C=C1C(N)=O
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C14H13N3
COC1=CC(/C=C2/CCC(C)CC2=O)=CC=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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C20H24O5
O=C1[C@H](CC2=CC=C(O)C=C2)/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)C/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@@H]2CCCN12
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C19H14N2S
C1=CC=C(SC2=C(C3=CC=CC=C3)N=C3C=CC=CN23)C=C1
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C34H44O14
CC(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H](O)[C@@]3(O)C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O
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C16H15N3O4S2
C#CCN(C)CC1=NC(C2(O)CCN(C(=O)COC)CC2)=CS1
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C45H86O6
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
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C20H34O2
CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
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C30H43N2O5S
C[C@@H]1CC[C@@H](C2=COC=C2)N2[C@@H](O)C[C@]3(C[C@@H]12)C[C@]1(CC[C@H]2[C@@H](C)CC[C@H](C4=COC=C4)N2[C@@H]1O)C[S@@H+]3[O-]
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C49H78O19
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
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C47H78O17
CCN1N=C(C2=CC=CN=C2)N=C2C1=NC(=O)N(C)C2=O
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C49H86NO10P
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCCCC)O2)O1
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C30H26N2O4
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(C5=CC(=O)OC5)=CC[C@]43O)C2)O[C@H](C)[C@@H]1O
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C36H36O19
CCCCC1=C(CC)N=C(C)O1
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C19H20O2
CC(C)C1=CC(=O)C2=C(C=CC3=C2C=CCC3(C)C)C1=O
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C20H28
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](Cl)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
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C29H26INO2
CC1=CC(I)=CC=C1N1C(=O)[C@@H]2[C@@H]3C4=CC=CC=C4[C@H](C4=CC(C(C)(C)C)=CC=C43)[C@H]2C1=O
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C58H112O6
CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
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C56H40O33
CC(=O)CCC1=CC=C2CC[C@@H](C)N(C(=O)C3=CC=CC=C3)C2=C1
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C25H38O5
C=C[C@]1(C)CC[C@H]2[C@]3(C)[C@H](O)C[C@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]3CC(=O)[C@]2(C)O1
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C28H48O
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
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C34H58N2O7
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)C1=COC(CC2=CN=CO2)=N1
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C17H34O3
COC(=O)CCCCCCCCCCCCCCCO
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C23H28N2O3S
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O
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C15H14O7
CC1=CC=CC(C)=C1[C@H]1CC2[C@@H]3C[C@]4(C)OC5(CCC(C)CC5)[C@@H](C)[C@@H]4[C@@]3(C)CC[C@]2(C)[C@@]2(C)CC[C@H](O)C[C@H]12
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C15H20O5
C[C@@H](C(=O)O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C(=O)O)CC1=O
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C24H29ClN4O3
C=C1[C@@H](O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C
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C28H34O9
CCCCOC(=O)C1=CC=C(N2COC3=CC=C4C(=C3C2)OC(=O)C2=CC=CC=C24)C=C1
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C17H18O7
COC1=CC(OC)=C2C(=O)C3=C(C[C@](C)(O)OC3)C(=O)C2=C1OC
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C47H82O2
CC1(C)CCC2=C3OC(=O)C4=C(CCC4)C3=C(OCC(=O)N3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C=C2O1
0
C24H37N3O3
COC1=CC=C([C@@H]2O[C@H](COC3=CC=C(OC)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)C(COC(=O)C2=CC=CC=C2)=C1
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C26H36O12
C=C[C@H]1C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OC(OC(=O)/C(C)=C/CCC(C)(O)C=C)C[C@H]21
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C27H34O11
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
0
C23H30N2O6
CC1=CC(=O)OC2=C3CCC(C)(C)OC3=CC(OCC(=O)N3CCN(CCO)CC3)=C12
1
C61H94N10O17
CC(C)CCCCC[C@@H](O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
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C26H25N3O4
CC1=CC=C(C(=O)N/C(=C\C2=CC=CO2)C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1
1