formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C32H52O6 | COC1=CC=C(C2=COC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C2=O)C=C1 | 0 |
C23H29NO5 | CC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@@]1(O)[C@@H](O)C=C(CO)[C@@H](O)[C@@H]1O | 0 |
C11H17N3O8 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC | 0 |
C27H29NO4 | C/C1=C\CC/C2=C/CC[C@@](C)(O)[C@H](/C=C(/C(C)C)CC1)OC2=O | 0 |
C40H68O18S.Na | COC1=CC([C@H]2OC3=CC=C4C=CC(=O)OC4=C3O[C@@H]2CO)=CC=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C40H46O11 | C[C@H]1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1C3 | 0 |
C59H114O6 | C#C[C@H](N)C(=O)O | 0 |
C30H41N3O3 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N(C)CC3=CC=CN=C3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC1=CC=CC=C1 | 1 |
C50H96O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C | 1 |
C32H46O10 | CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C | 1 |
C22H39NO | CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C | 1 |
C6H12O2 | COCCN1C(=O)C[C@H]2[C@H](CNC(=O)C(C)C)[C@@H](C)C[C@H]21 | 0 |
C34H22O22 | CC(C)=CCC1=C(O)C=CC([C@]23OC4=CC(O)=CC=C4[C@H]4CC(C)=C[C@H](C5=C(O)C=C(C6=CC7=CC=C(O)C=C7O6)C=C5O2)[C@@H]43)=C1O | 0 |
C18H18O7 | CC1=CC2=C(CC3=C(O)C=C(C)OC3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | 1 |
C15H21N3O4S2 | CN1C(=O)N2CCN=C2C2=CC=CC=C21 | 0 |
C6H6N4O | C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC=C2C1=CC(=O)OC1 | 0 |
C31H46O7 | C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]12C | 1 |
C19H14N2O3 | O=C1C=C(NC2=CC=CC(C3=CC4=CC=CC=C4OC3=O)=C2)CN1 | 1 |
C22H19NO10 | O=C1C2=CC3=C(OCO3)C3=C2C(=CC2=C(O)C=CC=C23)N1[C@@]1(O)O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O | 1 |
C15H20O4 | C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2C(C)=C[C@H](O)[C@@H]12 | 1 |
C21H38O | C[C@H](CC[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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C | 0 |
C24H34O7 | C=C(CCC[C@@H](C)OC(C)=O)[C@@H]1C(=O)O[C@@H](CC=C(C)C)C2=CO[C@H](OC(C)=O)C[C@H]21 | 1 |
C58H112O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC | 1 |
C22H38O6 | C=C(C)[C@@]12O[C@@]3(/C=C/C=C/CCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(COC(=O)CCC/C=C/CCCCCCCCC)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@@H](C)[C@H]2OC(C)=O | 0 |
C30H50O | C[C@H]1[C@@H](C)CC[C@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | 1 |
C30H28O13 | O=C(/C=C/C1=CC=C(O)C=C1)OCC1O[C@@H](OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)=C2O)C(O)[C@@H](O)[C@@H]1O | 1 |
C19H30O9 | CC(C)C[C@@H]1/N=C(\O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)/N=C(\O)C2=CSC(=N2)C/N=C(\O)C2=CSC(=N2)[C@H](CCC(N)=O)/N=C/1O | 0 |
C29H41NO9 | C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC1=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(=O)NCC3=C1O2 | 1 |
C23H29NO6 | COCC/C=C/C12C3CC4C5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)C1CCN42 | 1 |
C63H102O6 | CO[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)[C@H](O)[C@@H]5[C@@H](O)C[C@]34O)C(C)C)O[C@@H](CO)[C@H]2O)OC[C@@H](OC)[C@@H]1O | 0 |
C65H120O6 | C=CC1=CN=CC2=C1C=C1C3=CC(O)=C(OC)C=C3CCN1C2=O | 0 |
C22H24O10S2 | COC1=C(OC)[C@H]([C@@H](COS(=O)(=O)C2=CC=C(C)C=C2)OS(=O)(=O)C2=CC=C(C)C=C2)OC1=O | 1 |
C36H44O21 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1 | 1 |
C24H36O15 | CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 | 1 |
C15H21NO4 | C[C@@H]1C[C@@](C)(O)C/C(=C\CC2CC(=O)NC(=O)C2)C1=O | 1 |
C55H106O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C | 1 |
C30H48O4 | CC(C)[C@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C | 0 |
C50H96O6 | C[C@H]1C(=O)OC[C@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
C30H48O3 | CC1=CC(O)=C2C(=O)C3=C(O)C[C@H](O)C(C4=C5C(=O)C6=C(O)C(C)=CC(O)=C6C(=O)C5=C(O)C[C@@H]4O)=C3C(=O)C2=C1O | 0 |
C13H13NO | O=C1CCCCC2=C1NC1=CC=CC=C21 | 1 |
C23H19NO3 | CC(C)=CC[C@]12O[C@H]1[C@H](O)C1=C(CO[C@@H](C)[C@@H]1O)[C@@H]2O | 0 |
C15H11N3O3 | COC(=O)C1=CC=CC2=NC3=C(C(N)=O)C=CC=C3N=C12 | 1 |
C20H22N2O4 | CC[C@@H](C)[C@H](NC(=O)CCN1C=C(C(C)=O)C2=CC=CC=C21)C(=O)O | 0 |
C18H27NO3 | CCNC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](C=O)C(C(=O)O)=C3C2 | 1 |
C25H39NO5 | CC(C)=C1CCC2=CC3=C(C=C2)C[C@H](CCC2=CC=CC(CC4=CC=CC=C4)=C2)CC(=O)O[C@@H]2C4=C5OC(=O)C6=C(CCC6(C)C)C5=CC=C4O[C@](C)(CC#CC3)[C@H]2OC1=O | 0 |
C30H23N5 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)NCCC(=O)O)C(=O)O3 | 0 |
C20H26O5 | C=C1[C@@H]2CCC3[C@]45COC6OC[C@](C)(CC[C@@H]4OC(=O)[C@]3(C2)[C@@H]1O)[C@@H]65 | 1 |
C31H41BrN4O4 | O=C(C[C@@]1(C(=O)O)CCC=C(CO)[C@@H]1O)C1=CC(O)=CC=C1O | 0 |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC | 1 |
C19H14O9 | C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=O)/C(=C/C)[C@]2(O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 | 0 |
C29H36O9 | COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(=O)O[C@@H](C5=CC=CO5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O | 1 |
C12H16N2O4 | CCC1=NC(CCC(=O)O)=CN=C1CCC(=O)O | 1 |
C20H21NO6S | CSC[C@H](NC(=O)CCC1=C(C)C2=CC3=C(C=C2OC1=O)OC=C3C)C(=O)O | 1 |
C41H72N2O9 | COC(/C=C/CCCCCCCCCCCC[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)N)CCCCCCCC1NCCC2=CC(O)=C(O)C=C21 | 1 |
C22H28NO4 | COC1=CC=C2C[C@H]3C4=C(C=C(OC)C(OC)=C4C2=C1OC)CC[N+]3(C)C | 1 |
C28H41NO5 | CC[C@H](CC[C@H](CC(=O)C[C@H](CC(C)C)C1=CC=C(O)C(OC)=C1)OC(C)=O)CC1=CCN=C1 | 1 |
C37H34O9 | COC1=CC(OC(C)=O)=C(/C=C/C2=C(OC)C(C)=C(OC(C)=O)C=C2OC(=O)C2=CC=CC=C2)C2=C1CC[C@@H](C1=CC=CC=C1)O2 | 1 |
C23H33N5O | CC[C@@H](C)[C@H](NC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12)C(=O)NCCCC1=NC2=CC=CC=C2N1C | 0 |
C32H40O7 | C=C(C)[C@H]1C[C@](C/C=C(\C)CCC=C(C)C)(C(=O)O)C2=C(OC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)[C@@H]1O | 1 |
C44H80NO8P | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C | 0 |
C10H14O3 | CN1C(=O)C2=CC=CN=C2O[C@H]2CN(C(=O)CC(C)(C)C)C[C@H]21 | 0 |
C21H28O6S | CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2=CC=CO2)CC1 | 0 |
C25H30O6 | CCOC(=O)C1=C(C)N(CCC(=O)O)C2=CC=C(OC)C=C12 | 0 |
C17H12Br2O4 | C[C@H]1CC=C2C(CO)(CO)CCC[C@]2(C)[C@H]1CC[C@H](CO)CCO | 0 |
C16H25N | COC1=CC2=C3C4=C1OC[C@H]1C5CC6=CC(=CC=C6)CC6=CC(=CC=C6)CC6=CC(=CC=C6)[C@@H]6CC7=CC=C(C=C7CSSCCCOC7=C(O)C=C(C4=C7)[C@H]4C=CC[N@@+](C)(CC2)[C@H]34)[C@H]2CC[C@@]34C[C@H](CC7=CC=CC=C7)CC[C@]3(C3=CC=C(C=C3)C[C@@H]1CC56)C1=CC=CC=C1C[C@@H]24 | 0 |
C23H24N2O7 | CCOC1=CC=C(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)C3=C2C=CC(OC)=C3OC)C=C1 | 1 |
C29H48O3 | C[C@]1(CO)C[C@H](O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)([C@H](O)CO)[C@H]5CC[C@]43C)[C@@H]2C1 | 0 |
C9H13N3O5 | N#CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O | 1 |
C16H21N5O2 | C=C(C)CN1CCN2C1=NC1=C2C(=O)N(CC(=C)C)C(=O)N1C | 1 |
C48H74O20 | C[C@@H]1CC[C@@]2(O[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](OC(=O)CC(=O)O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | 1 |
C20H25N7O6 | CCCCCOC1=CC=C2C(C)=CC(=O)OC2=C1C(C)=O | 0 |
C28H44O4 | COC1=CC=C2OC(=O)C(C(=O)O)=CC2=C1 | 0 |
C36H56O9 | CC(C)=C1C=C2[C@@H](C)CCC[C@]2(C)CC1 | 0 |
C23H22ClN3O3 | C[C@]12C(=O)N(CCO)CC(=O)N1CC(C1=CC=C(Cl)C=C1)C1=C2NC2=CC=CC=C12 | 1 |
C26H32N4O | CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)OC5=CC=C(Br)C=C5)CC[C@]4(C)C3CC[C@@]21C | 0 |
C24H30O7 | C=C1[C@@H]2CC[C@H]3[C@]45CO[C@H](CC4=O)C(C)(C)[C@H]5[C@H](OC(C)=O)C(=O)[C@]3(C2)[C@H]1OC(C)=O | 1 |
C33H30O11 | C=C(C)[C@@H](COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)OC(C)(C)[C@@H](O)COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2 | 1 |
C30H46O13 | O=C1OC[C@H]2O[C@@H](OC3=CC=CC=C3CO)[C@H](O)[C@@H](O)[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O | 0 |
C30H22O12 | O=C1OC2=CC(O)=C3C[C@@H](O)[C@@H](C4=CC=C(O)C(O)=C4)OC3=C2[C@@]12C1=C(O)C=C(O)C=C1OC2C1=CC=C(O)C(O)=C1 | 1 |
C21H17NO4 | COC1=CC=C(C(=O)NC2=CC3=C(C=C2OC)C2=CC=CC=C2O3)C=C1 | 1 |
C22H36Br2O4 | CC(=O)O[C@]1(C[C@@H]2CC[C@]3(CO)[C@@H](Br)CC[C@@](C)(O)[C@@H]23)CC[C@H](Br)C(C)(C)C1 | 1 |
C22H23NO6 | CCO[C@H]1O[C@@H]([C@@H]2C3=CC4=C(C=C3CCN2C)OCO4)C2=CC=C3OCOC3=C21 | 1 |
C15H21NO6S | OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NO)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C20H32O3 | COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O | 0 |
C15H22O4 | CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](O)(CO)[C@H]2CC(=O)[C@](C)(O)[C@H]2C1 | 0 |
C25H30N4O2 | CC(C)[C@H]1CCC(C(=O)O)=C2CCC(=O)C=C21 | 0 |
C33H39NO5 | COC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#C[C@@H]1C2=C(OC)C3=C(C=C2CCN1C)OCO3 | 1 |
C20H18O8 | N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O | 0 |
C16H21N5O4S | CC=CC=CC(=O)CC[C@]1(C)OC(=O)[C@@](C)(O)[C@@H]1O | 0 |
C47H54N2O9 | CNC[C@H](O)C1=CC(NC[C@H](C)O)=CC([C@H]2C#C[C@@H]3CC(=O)OC4=CC(O)=C(C=C43)C[C@H]3OC(=O)/C(=C\CCC4=CC(=CC=C4)C[C@H]4C[C@@H](CCC4=O)[C@]3(C)O)C2)=C1 | 1 |
C16H19NO3S2 | O=C(CCCC[C@H]1CCSS1)NC1=CC=C2C(=O)OCC2=C1 | 1 |
C22H25ClN4O3 | COC1=CC=C(NC(=O)N2CCC3(CC2)NC(=O)C2=CC=C(Cl)C=C2N3C)C(C)=C1 | 1 |
C19H26N2O3 | COC1=CC=C(C2=CC(CC3(NCC(C)(C)C)COC3)=NO2)C=C1 | 1 |
C46H53N3O5 | CCCC[C@@H]1CCC2O[C@@H]1C[C@H](O)CCC1=CC=C(O)C(=C1)OCC1=CC([C@@]34CCOC[C@H]3CCC3=CC=CC=C34)=CC3=CN(C=C13)C1=NC(N)=CC=C12 | 1 |
C34H58O5 | CC(C)OCCCN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=C(Cl)C=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C | 0 |
C77H95NO8 | CN[C@H]1CC2=C(C#CC3(CCCC3)C[C@]34CC[C@H]5[C@@](O)(C[C@@H]6C[C@@H]7CC[C@@H]8[C@H]9O[C@H](CC%10=CC=CC(=C%10)C[C@H]%10CC[C@H](C%10)[C@H]7C)C[C@H]7C[C@H]%10C[C@H](C%11=CC=CC=C%11)CC[C@H]%10[C@]79C[C@@]5(C=O)[C@]68O)[C@@]3(O)C[C@@H]3C[C@H]1[C@H]1OC(=O)C=C1[C@@H]34)C=CC=C2CO | 1 |
C26H34O5 | CCOC1OC[C@]2(C)C3=C(C=CC(C)=C31)C(C)(C)[C@H]2O | 0 |
C9H14O5 | O[C@H]1[C@@H]2CCO[C@@H]3OC[C@@](O)([C@@H]32)[C@@H]1O | 1 |
C38H54O24 | COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 | 1 |
C6H5Br2NO2 | CN1C(C(=O)O)=CC(Br)=C1Br | 1 |