formula
stringlengths 2
21
| smiles
stringlengths 4
474
| label
int64 0
1
|
|---|---|---|
C12H12N2O2 | COC1=CC=C(C2=NC=CC=C2O)C=C1N | 1 |
C69H72O37 | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O[C@@H]6O[C@H](COC(=O)/C=C/C7=CC=C(O)C(O)=C7)[C@@H](O)[C@H](O)[C@H]6O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC3=CC(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C16H26O8 | CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC | 0 |
C20H25NO6 | CC1=CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O | 0 |
C17H16O4 | COC1=CC2=C(C=C1O)C(CO)=CCC1=CC(O)=CC=C12 | 1 |
C56H108O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C | 1 |
C45H74O19 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)OO4 | 0 |
C48H78O18 | CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@]23C)C(=O)O1 | 1 |
C30H48O7 | COC1=CC(C2=C(O[C@@H]3O[C@@H](CO)[C@@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O | 0 |
C43H66O10 | COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1[C@H]1/C=C(\C)CC[C@@H]3O[C@H](CC[C@@]3(C)O)[C@@](C)(O)C[C@@H](OC(C)=O)C1=C(C)C2 | 1 |
C26H30N4O | CCN(CC)CCCNC(=O)C1=CC2=C(NC3=CC=CC=C32)C(C2=CC=C(C)C=C2)=N1 | 1 |
C45H70O19 | C=C(CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 1 |
C38H47N5O6 | COC1=CC2=C(C3=CC=C(NCCCCCC(=O)NCC4=NC5=CC=CC=C5N4C(C)C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC | 1 |
C32H42O11 | CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4C[C@@H]5O[C@]56[C@H](CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@H](OC(C)=O)C[C@]65O)[C@@]4(C)C[C@H]3O[C@]21O | 1 |
C22H23ClN2O8 | CN(C)C1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)C1=C(Cl)C=CC(O)=C1C3=O | 1 |
C23H25NO5 | COC1=CC=C(C2=C(C)C3=CC=C(O)C(CN4CCCC4)=C3OC2=O)C=C1OC | 1 |
C10H18O | C=C[C@@H](C)/C=C\CC(C)(C)O | 1 |
C20H26O3 | C[C@@H]1N[C@H](C[C@@H](CC=O)CCCCCCC[C@@H](O)CC(=O)O)[C@@H](N2C=CN=C2)C[C@H]1O | 0 |
C40H49N7O6 | CN(N=O)C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
C21H28O7 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)C(C)=C1CC[C@@](C)(O)[C@@H]12 | 1 |
C47H74O18 | COC(=O)[C@H](C)CCOC1=CC=C(/C=C/C=O)C=C1 | 0 |
C63H71N3O9 | CCOCCC1=CC=CC([C@@H]2CCC3=C[C@@H](CCCCC4=CC=CC(NC(=N)NC)=C4)[C@H](C=C3O)C[C@H]3CC(=O)CCC4=CC(=C(OC)C=C4)OCC4=C5C=C[C@H](C)C6=C5C(=C(C(O)=C6)[C@@H]2C#CO3)C=C4C(O)O)=C1 | 1 |
C20H32O5 | C=C1[C@@H]2CC[C@@H]3[C@H](O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O | 1 |
C21H22O10 | C[C@@H]1O[C@@H](O[C@@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O | 1 |
C29H44O | COC1=CC=C2C(=C1OC)C(=O)O[C@H]2[C@@H]1CC2=C(C=C3OCOC3=C2OC)CN1C | 0 |
C17H16O3 | CC(=O)CCC1=C(C2=CC=C(C)O2)C2=CC=CC=C2O1 | 1 |
C29H40N2O5 | COC1=CC=C2C(=C1O)OC[C@H]1C3=CC=C(O)C=C3O[C@@H]21 | 0 |
C20H28O3 | C=C[C@@]1(C)C(=O)C=C2C(=CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@@H]1O | 1 |
C22H14O5 | NC1=NC=NC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NN12 | 0 |
C29H33Cl3N2O5 | O=C(O)CCC[C@H]1NC[C@@H]2CCCN3CCC[C@H]1[C@H]23 | 0 |
C19H18O8 | CCCC1=CC2=C(C=C1OC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)OC(=O)C1=C2CCC1 | 0 |
C36H60O14 | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@H]3CCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@@H]2C)[C@@H]1OC | 1 |
C22H27NO5 | C=CCCC[C@@H](C)[C@H]1CCC2C3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)C3CC[C@@]21C.[Na+].[Na+].[Na+] | 0 |
C24H40O3 | CCC1=CC=C(CC(C)(C)O)C(=O)O1 | 0 |
C36H36O19 | COC1=CC=C(CNC(=O)C2=CC3=CC=CC=C3OC2=O)C=C1 | 0 |
C16H24O10 | C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC=C(C=O)[C@@]2(O)C[C@@H]1O | 1 |
C42H68O13 | CC1(C)S[C@@H]2[C@H](NC(=O)C(N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | 0 |
C20H21NO4 | CC1=CC2=C(C(=O)[C@H](C)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)=C1[C@@H](O)CO | 0 |
C37H40N2O6 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@@H]3N(C)CC2)N(C)CC4 | 1 |
C21H23N3O5 | C#CCO[C@@H]1CCN2C(=O)[C@@H]3[C@H](NC(=O)C4=CC=C(OC)C=C4)CCN3C(=O)[C@H]12 | 1 |
C55H92O27S.Na | CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CCC2C3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+] | 1 |
C31H47NO6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\CCCCCCCC | 0 |
C24H25NO3 | COC1=CC=C(CNCC[C@@H](C2=CC=CC=C2)C2=CC=C3OCOC3=C2)C=C1 | 1 |
C23H18N2O4 | COC1=CC=CC(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC=NC=C4)=CC=C3O2)=C1 | 1 |
C30H32N2O3 | CCOC1=CC(/C=C/[C@@]23NC(=O)CN2C2=CC=C(C)C=C2C3(C)C)=CC=C1OCC1=CC=CC=C1 | 1 |
C13H16O3 | CC(=O)C1=CC=C(O)C(CC(O)=C(C)C)=C1 | 1 |
C49H94O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC | 1 |
C26H31N3O5 | OC[C@@H]1CCC[N@@+]2(CC3=CC=C(Cl)C(Cl)=C3)CCCC[C@H]12 | 0 |
C35H56O8 | CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C | 0 |
C30H48O6 | COC1=CC(C2=C(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O | 0 |
C28H36ClN3O5 | COC1=CC=CC2=C1[C@H](O)[C@@]1(O)C=CC3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@H]2O | 0 |
C27H28O17 | O=C(O)[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | 1 |
C20H32O | CN1C(O)=C(C(=O)C[C@H](C2=C(O)C=CC3=CC=CC=C23)N(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)C2=CC=CC=C21 | 0 |
C18H16O9 | COC1=CC=C(C2=C(O)C(=O)C3=C(O)C(OC)=C(O)C(OC)=C3O2)C=C1O | 1 |
C63H110O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 1 |
C19H17NO5 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C | 0 |
C15H28N2O5 | CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(=O)O | 1 |
C26H22N4O3 | O=C(NC1CCCCC1)N1C[C@@H]2OC3=NC=CC=C3S(=O)(=O)N[C@@H]2C1 | 0 |
C19H17NO5 | COC1=C(O)C=CC2=C1NC1=C3C=CC(C)(C)OC3=CC(O)=C1C2=O | 1 |
C28H39N3O2S2 | CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@@]1(OCO[C@@]15C[C@@H](OC)[C@@H]1C[C@H]3[C@H]5[C@H]1OC)[C@H](OC)[C@@H]24 | 0 |
C14H10O6 | CC1(C)C(=O)C(=O)C2=C1NC1=CC(O)=CC=C21 | 0 |
C23H38O5 | COC1=CC=C(NC(=S)N2C3=CC=C(C)C=C3[C@@H]3CN(C)CC[C@H]32)C=C1 | 0 |
C36H42O19 | CC1(C)CC[C@]2(C)CC[C@]3(CO)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 | 0 |
C23H22ClNO6 | CC1=C(C)C2=CC=C(OCC(=O)N[C@H](CC3=CC=C(Cl)C=C3)C(=O)O)C(C)=C2OC1=O | 1 |
C36H52O9 | CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 1 |
C16H16O4 | COC1=CC(O)=C2C(=O)C3=C(C(C)=CO3)[C@H](C)C2=C1C | 1 |
C9H12N2O4S | NS(=O)(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O | 1 |
C27H40N4O5 | C1=CC=C2C3=CC=C(C=C3)CCC3=CC=C(C=C3)C2=C1 | 0 |
C46H56O14 | C=C(C)[C@@]12CC(COC(=O)C3=CC=CC=C3)[C@@]34OC5(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)C4C([C@H](C)CCCCCC[C@H]5O)[C@H](C)[C@@H]1OC(=O)C1=CC=C(OC(C)=O)C=C1)O2 | 1 |
C20H24O6 | CC1(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]2C1 | 0 |
C21H28O5 | NCCCN(CCCN)CCCN | 0 |
C22H32O6 | C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12COC3(O)C[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O | 1 |
C11H12O6 | COC1=C(O)C=C2C(=O)O[C@H]([C@H](C)O)C2=C1O | 1 |
C30H46O4 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C | 1 |
C6H12O3 | CC[C@@H](C)[C@@H](O)C(=O)O | 1 |
C35H40O10 | CC(=O)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)[C@@H](OC(=O)/C=C/C3=CC=CC=C3)C[C@@H]3C[C@]2(OC3(C)C)[C@@](C)(O)[C@H]1OC(C)=O | 1 |
C12H10O2 | CN1CCN2[C@H](C1)C(=O)N(CC1=CC=CC=C1)C21CCN(CC2CCOCC2)CC1 | 0 |
C11H18O4 | CCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O | 1 |
C25H39NO10 | C[C@H]1[C@H](OC(=O)CCC(=O)NCC(C)(C)C(O)C(=O)O)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3 | 1 |
C6H11O9P | COC1=CC2=C(C=C1OCC1=CC=CC=C1)[C@@H](/C=C/C1=CC=C(OCC3=CC=CC=C3)C=C1)N(C)CC2 | 0 |
C16H21NO3 | CN1C2CC[C@H]1CC(OC(=O)C(O)C1=CC=CC=C1)C2 | 1 |
C28H30N4O5 | COC1=CC(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3[C@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@H]3O)OC[C@@H](O)[C@H]2O)=CC(OC)=C1O | 0 |
C36H32O9 | CC[C@@H]1C[C@@H]2CN(CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0 |
C65H104O6 | C/C=C(/C)C(=O)O[C@@H]1C=CC(C)(C)C(C=O)=C1C | 0 |
C9H10ClNO | O=C(NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1)C1=CC=C([N+](=O)[O-])C=C1 | 0 |
C11H21NO4 | CC(C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C | 1 |
C25H19N3O6 | COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)=CC(O)=C1O | 0 |
C25H33NO4S | C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC3=C(N=C(NC(=O)CN(C)C)S3)[C@@H](C)[C@@H]2[C@H]1O | 0 |
C34H40O14 | COC1=C2C=C(CCCC[C@@H](O)CCC3=CC2=C(O)C=C3)C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1OC | 1 |
C21H30O | CC1=CC=C2C(=C1C)CC[C@@H]1[C@H]2CC[C@@H]2C[C@@H](O)CC[C@@]21C | 1 |
C28H32O15 | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45O[C@H](O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C | 0 |
C32H46O11 | COC1=CC=C(CNC(=O)COC2=CC3=C(CCC(C)(C)O3)C3=C2C(C)=CC(=O)O3)C=C1OC | 0 |
C15H24O10 | C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C2C(=O)OCCC3=CC=C(C=C3)OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC(=C3)CCOC(=O)C[C@H]21 | 0 |
C17H21N3O3 | C[C@@H](NCC1CCCC1)C1=C(C(=O)O)C(C2=CC=CN=C2)=NO1 | 1 |
C19H22N2O6S | O=C(O)C1=CC=C(CN[C@@H]2CO[C@H](CNS(=O)(=O)C3=CC=CC=C3)[C@H]2O)C=C1 | 1 |
C14H20N2O2 | O=C(O)C(=CC1=CC=C(O)C=C1)C(=O)O | 0 |
C20H28O3 | CC1(C)C(=O)[C@H](O)C[C@]2(C)[C@H]3CCC4=COC=C4[C@]3(C)CC[C@@H]12 | 1 |
C16H11Cl3O5 | C=CC(C/C(=N/OS(=O)(=O)O)S[C@H]1OC(CO)[C@H](O)C(O)[C@H]1O)OC(=O)C1=CC=CC=C1 | 0 |
C26H38O2 | C[C@H]1CC=C[C@@]2(CCC[C@@H]3[C@@H](CC4=CC(O)=CC(CCCO)=C4)CCC[C@@H]32)C1 | 1 |
C19H34N4O8S | C/C=C1/[C@@H]2CCN3CC[C@]4(C5=CC=C(OC)C(O)=C5N(C(=O)CC)[C@@H]4C2)[C@@H]13 | 0 |