formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C26H23N5O4 | CC1=CC(C)=CC(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1 | 0 |
C96H154Cl3N5O42 | C[C@H](O)[C@H](C)CC[C@H](O)[C@H](O)[C@H](C)CO | 0 |
C17H22O | C=CCCCCC[C@@H](O)/C=C/C#CC#C/C=C/C | 1 |
C28H40O8 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC | 0 |
C21H32O6 | COC[C@H]1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@]1(CO)CCC=C(C)CC/C=C(\C)[C@H]2O | 1 |
C51H98O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C | 1 |
C17H21N5O3 | CN(C)CCNC(=O)C(=O)NC1=CC=C(C(=O)C2=NC=CN2C)C=C1 | 1 |
C60H116O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C | 1 |
C37H56O14 | CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC5CC(O)C(O[C@@H]6OC(CO)[C@@H](O)C(O)[C@@H]6O)C(C)O5)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 | 1 |
C27H30O14 | OC[C@@H]1O[C@H](OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C3C=CC(C4=CC=C(O)C=C4)=[O+]C3=C2)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C31H38O12 | CC(=O)O[C@H]1C(=O)[C@@]2(CO)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 1 |
C27H39N5O3S | CC1(C)C[C@H](O)[C@]2(C)[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](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 | 0 |
C25H38O2 | CCCC[C@@H](CC)CC[C@H](CC(C)C)OS(=O)(=O)O | 0 |
C54H76N8O10 | C=CC(C)(C)N1C=C(C[C@@H]2NC(=O)[C@H](CC=CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)N(C)C2=O)C2=CC=CC=C21 | 1 |
C46H84NO7P | C/C=C1\CN2[C@@H]3C[C@@H]1[C@](CO)(C(=O)OC)[C@@H]2C[C@H]1C2=CC=CC=C2N[C@@H]31 | 0 |
C55H100O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC | 1 |
C17H18O5 | COC1=C[C@@]2(C=CC1=O)CCCC1=C2C=C(O)C(O)=C1OC | 1 |
C34H34N2O4 | CCC(=O)NCC1=NOC([C@@H]2CCC(=O)N2CCOC)=N1 | 0 |
C36H58O10 | CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCC1=CC=C(O)C(OC[N+]2=CC3=C(CC4=CC=CC(C(N)N)=C4)C=NC3=C2)=C1 | 0 |
C22H32O5 | CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O | 1 |
C35H67N3O6S | CC(C)[C@@](CO)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O | 1 |
C26H31N7O3 | COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC(N)=O | 0 |
C20H35BrO2 | CO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@H]2OC(=O)[C@@]4(C)C(=O)CCC3(C)C24)CO1 | 0 |
C21H22O5 | CCCCC[C@H]1C=C[C@@H](CCCC[C@@H]2CC[C@H](C3=CC(C4=CC=CC=C4)=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)[C@@H](CNC)C[C@H](O)[C@@H]2C(=O)O)[C@H](O)C1 | 0 |
C20H22O6 | O=C1C[C@@H]2/C(=C(O)/C=C/C3=CC=CC=C3)C(=O)C=C[C@@H]2O1 | 0 |
C32H36N2O3 | O=C(O)[C@H](O)CC1=CC=C(O)C(O)=C1 | 0 |
C20H26N2O | CC[C@]12CCCN3CCC4=C([C@H]31)N(C1=CC=CC=C41)[C@@H](OC)C2 | 1 |
C15H16O4 | C[C@@H]1COC2(C[C@@H]1OC(=O)C1=CC=CC=C1)OC1C[C@H](C(=O)O)C[C@@H](O)[C@@]1(O)C2=O | 0 |
C15H26O2 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C | 0 |
C34H38O16 | CC1=CC(C)=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1 | 0 |
C28H34O8 | OC1=CC=CC=C1CC1=CC=C(CC2=C(O)C(CC3=CC=CC=C3O)=C(O)C3=C2OC(C2=CC=CC=C2)=C[C@H]3O)C(O)=C1 | 0 |
C8H14O | CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 | 0 |
C17H12O7 | COC(=O)C1=C(C)C2=C(C(=O)C3=CC=CC(O)=C3C2=O)C(O)=C1O | 1 |
C30H36N2O4 | CC1=CC(OCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)=C2C3=C(CCC3)C(=O)OC2=C1 | 1 |
C30H50O2 | C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(CO)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C | 1 |
C21H32O8 | CC1=CC(=O)[C@]2(C)[C@@H]3O[C@@H]3[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CC1 | 1 |
C19H25N5O2 | COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=CC=NC=C1 | 1 |
C16H22O6 | 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](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C | 0 |
C23H25NO6S | CC[C@@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1 | 1 |
C35H42O12 | CC(C)[C@@](O)([C@@H]1C[C@@H]([C@H]2[C@@H](O)C[C@H]3C4=CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1)[C@@H](C)O | 0 |
C36H45N9O8 | N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O | 1 |
C46H82O21 | CCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O | 1 |
C20H22N4O4 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC | 0 |
C30H42O5 | CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4O[C@]45[C@@H](CCC(=O)C5(C)C)[C@]3(C=O)CC[C@]12C | 1 |
C10H18N2O2 | COC1=CC=C2C=C1OCC1=CC3=CC=C(O)C(=C3C=C1)CC#CO[C@]1(CC[C@@H](CCCCC3=CC=CC(NC[C@H](C)O)=C3)CC1)CC(=O)CC2 | 0 |
C20H20O5 | C/C=C(/C)C(=O)O[C@@H]1CC2=C3O[C@@]1(C)[C@H](CC1=CN=C4N[C@H](C)C=CC4=C1)C[C@@H]1CCC4=CC=C(O)C=C4[C@@H](CO)[C@@H](C4=CC=NC(N)=C41)C3=C1OC(CO)=CC(=O)C1=C2O | 0 |
C21H20O12 | O=C1C(O[C@@H]2O[C@H]([C@H](O)CO)C(O)[C@@H]2O)=C(C2=CC=C(O)C=C2)OC2=C(O)C(O)=CC(O)=C12 | 1 |
C31H52O2 | C=C(CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C | 1 |
C57H57N3O21 | CCC1=NC2=C(C=C1[C@H]1C=C3CC4=C(C#CC[C@]5(O)[C@H](O)[C@@H](O)[C@@]3(OC3=CC6=C(C(O)=C31)C(=O)C=C(C1=CC(O)=C(O)C(CCO)=C1)O6)O[C@@]51CC#C[C@]3(C(=O)O)O[C@](CCCO)(OC1=O)[C@H](O)[C@@H](O)C3(O)O)C=CN4)[C@H](C)CCN2 | 1 |
C22H29NO3 | CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=CC)NC1=O | 1 |
C15H26O2 | CNC[C@H]1C#CC2NC3=C(C=CN3)CC3=CC(=CC=C3[C@@H](CCC3=CC=CC=C3)[C@@H]1O)[C@@H](O)C1=C(O)C(OC3CCCC3)=CC(=C1)CCC(=O)[C@@H](CCO)C(=O)[C@H]1C2=CC2=C(C=CN2)[C@@H]1C[C@]1(O)C=CC2=C(O)C=CC=C2CC1 | 0 |
C39H60O15 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@H](CO)C[C@@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)C(=O)C[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C21H20O10 | CC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1 | 1 |
C52H57N3O8S2 | C=C(C)[C@H]1CC[C@]2(C)C[C@H]3[C@](C)(CC[C@@H]12)[C@H]1CC[C@]3(C)O1 | 0 |
C64H124O6 | C=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](C[C@]2(C)O[C@@H]2C2=CC(C=O)=C(C1)O2)OC3=O | 0 |
C15H22N4O4 | C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1 | 0 |
C57H96N6O18 | CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O | 1 |
C22H18O5 | CC[C@@H](C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C2=CC=CC=C2)C2=C1OC=C2 | 1 |
C20H32O3 | COC1=CC(C2=C(OC)C(=O)C3=C(O)C=C(OCC=C(C)C)C=C3O2)=CC=C1O | 0 |
C83H152O17P2 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC | 1 |
C12H22O4 | COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC2=CC=C(OC)C=C2)CN1C(=O)C1=CC=CN1C)C(C)C | 0 |
C21H19N3O3 | CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3C/C(=N\O)[C@@]2(OC(C)=O)C1 | 0 |
C29H46N6O9S | C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N1CCCO[C@@H]13)[C@H]2C(=O)O | 0 |
C8H16O6 | CO[C@@H]1[C@H](O)[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C20H26N2O6S2 | C[C@H]1CSC2=CC=C(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)C=C2NC1=O | 1 |
C27H48O2 | COC1=C(OC(C)=O)C=C2C(=O)O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]3C2=C1OC(C)=O | 0 |
C16H18N2O4S | CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@@H]1C(=O)O | 1 |
C20H16O5 | O=C1CC[C@H]2O[C@H]3CC(=O)C1[C@@H]2C31OC2=CC=CC3=CC=CC(=C23)O1 | 1 |
C18H22O8 | COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H](O)O[C@H]2C)C=C1 | 1 |
C50H96O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC | 1 |
C25H34N4O4 | O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCC(N2C(=O)NC3=CC=CC=C32)CC1 | 1 |
C35H39N7O9 | C=C(C[C@]12C[C@H](C)C[C@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)[C@H]1O[C@@](O)([C@@H](O)[C@@H]2C[C@H]3C[C@H](C)[C@]4(CC[C@]5(C=CC[C@@H](/C=C/CCC(=O)O)O5)O4)O[C@H]3O2)[C@H](C)C[C@@H]1C | 0 |
C22H22O10 | CC(=O)O[C@@H]1C[C@@H](C)O[C@]2(O[C@H](CC(=O)O)CC3=C2C(=O)C2=C(O)C=CC=C2C3=O)C1O | 1 |
C16H26N4O2 | C[C@H](CCC=C(CO)CO)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C | 0 |
C25H16ClNO3 | O=CC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC(Cl)=C3)C(=O)[C@H]12 | 1 |
C20H34O5 | CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C/C=C/CCCC(=O)O)[C@@H](O)C[C@H]1O | 1 |
C30H38O7 | C[C@]12CC[C@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | 0 |
C25H38O7 | CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](OC(=O)C/C(C)=C\C(=O)O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO | 1 |
C11H16O4 | C=C[C@@H](O)[C@@H]1O[C@@H]1/C=C/[C@@H]1O[C@@H]1[C@H](C)O | 1 |
C23H26N6O2 | CCNC1=CC(O[C@@H]2O[C@H]([C@@H](O)OC(=O)C3=CC(OC)=C(O)C(OCCC4=CC=CC=C4)=C3O)[C@@H](O)[C@H](O)[C@H]2O)=C(OCNC(=N)NCCCCO)C=C1C(=O)O | 0 |
C25H26O4 | CC1=C2[C@H]3OC(=O)[C@H](CN4C[C@H](C)O[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O | 0 |
C22H34O5 | C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(COC(C)=O)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O | 1 |
C29H32O9 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O | 0 |
C13H16O5 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[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)[C@@H]5CC[C@]43C)[C@H]12 | 0 |
C22H31NO7 | CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 | 1 |
C27H23NO6 | OC[C@@H]1N2CCC(CC2)C1(O)O | 0 |
C16H15N3O2 | O=C(NCCC1=CC(Br)=C(O)C(Br)=C1)[C@@H](O)CC1=CC=C(O)C(Br)=C1 | 0 |
C29H26N4O3 | C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(C)/C=C2/OC(=O)C(COC(C)=O)=C21 | 0 |
C26H37NO3 | COC1=CC=C(CNCC[C@@]2(C3=CC=C(C)C=C3)CCO[C@H](C(C)C)C2)C=C1OC | 1 |
C21H22O12 | C[C@@H]1O[C@@H](O[C@@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@H]2C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C29H48 | O=C(O)C1=C/C(=C/C=N\CCC2=CC=C(O)C(O)=C2)C[C@@H](C(=O)O)N1 | 0 |
C35H40O7 | COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)C=C1 | 0 |
C31H34O6 | CC1=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C(O)C2=C1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C | 1 |
C20H22O7 | CC(C)=CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@](C)(O)CCC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CO | 0 |
C45H45N3O16 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | 0 |
C27H38O3 | CC(C)=C/C(C=O)=C(/C)CCC/C(C)=C/CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1 | 1 |
C42H54O12 | C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(=O)CCCC)C=C3C4=CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]3[C@@]3(C)[C@H](C[C@]1(C)[C@H]3[C@@H](OC(=O)CCCC)C(=O)OC)O2 | 1 |
C30H40O7 | CC1=CC[C@@H]([C@@H](C)[C@@H]2CC=C3[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@@]65C[C@@]4(OC=O)CC[C@@]32C)OC1=O | 1 |
C16H12O8 | COC1=C(O)C(C)=C(O)C2=C1C(=O)C1=CC(O)=C(O)C(O)=C1C2=O | 1 |
C10H10N2O3 | N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1 | 0 |